smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1c(NC(=O)c2cccc(N/N=C(\C#N)C(=O)Nc3ccccn3)c2)c(=O)n(-c2ccccc2)n1C	9285273	NQHSCODBXTZXNT-RUMWWMSVSA-N	494.515	3.062	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	9329523	NVMZVZURWFNFSY-HXUWFJFHSA-N	495.513	3.418	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@]12C(=O)N(C)c1ccccc12	9427108	RKSGSMOIODRBQV-PVPMGCCUSA-N	462.477	3.204	30	40	JGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1	17144437	XCPQUXZOGMYZDW-JOCHJYFZSA-N	473.529	3.236	30	40	JGEB	
Clc1ccc2nc(N=C3NCN(CCCN4CCOCC4)CN3)nc(-c3ccccc3)c2c1	19320548	LVPSQTZUSBREGS-UHFFFAOYSA-N	465.989	3.070	30	40	JGEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	58160541	RTGFUIZKTNOZFA-CQSZACIVSA-N	467.378	3.199	30	40	JGEB	
C(=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1ccccc1OCc1ccccc1	59514538	TZVSPMINAXJLEI-NLRVBDNBSA-N	459.554	3.333	30	40	JGEB	
CS[C@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716382	VURLXVSCBXYNAA-YJYMSZOUSA-N	454.342	3.113	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102369139	KSBZPHDYIVZCOR-ZHHPLPSFSA-N	465.550	3.013	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	102707646	ZNXPQWRFEOKXOX-AYWGPLOBSA-N	450.535	3.148	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1	102890999	SVXSAELOJLAKKQ-YDJIHCHBSA-N	452.463	3.099	30	40	JGEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(I)cc3)C(=O)NC2=S)cc1	408751930	DURBTRDPZGDIBD-IXJMWADBSA-N	463.300	3.366	30	40	JGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)o1	409131958	ZIESHDOAKFPZNQ-UYRXBGFRSA-N	493.538	3.209	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1	9008308	LWMXBYLSJUUFGN-HFEWCJDKSA-N	467.566	3.490	30	40	JGEB	
CCOC(=O)/C(=C\c1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	9540546	IYVYLMOICOHBRG-DHDCSXOGSA-N	468.314	3.354	30	40	JGEB	
Cc1cc(C(=O)/C(C#N)=N/c2ccc(N(C)C)cc2)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C	16970666	DOZALBJQGXNOAB-BYNJWEBRSA-N	481.512	3.035	30	40	JGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1	40135015	ZJPJXBIBJOFTKE-JZJYNLBNSA-N	472.386	3.063	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)c1C	102512875	LHUYMDCOHPJLFA-IAMBOQNYSA-N	492.532	3.135	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1Cc1cccnc1	102698242	DMQSVEPGQOHELN-ZHHPLPSFSA-N	458.470	3.483	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1	102859560	WNILWICNZTZIEW-NXLSWJSLSA-N	490.535	3.074	30	40	JGEB	
O=C(COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	1531384928	NYJLKGSDXFYJRS-MTDXEUNCSA-N	468.513	3.183	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)SC1=NS(=O)(=O)c1ccccc1	2032918440	CXEWKALHUQRBRK-LJQANCHMSA-N	475.592	3.049	30	40	JGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1	711873	XZMUPIHSYXJQCI-CQSZACIVSA-N	453.276	3.392	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	8816187	TUJKKDMJDZOFHU-XMMPIXPASA-N	463.578	3.362	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)c1C	9177062	XBXBVBCERSRORV-QFIPXVFZSA-N	492.532	3.292	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9185275	SLXAFBDUFPTTKO-QUPMIFSKSA-N	459.481	3.136	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	13043477	NGPUVEKSKMHDRT-KKYBAHIESA-N	458.930	3.089	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837295	ASYSBCLHINLHQD-IQGLISFBSA-N	492.572	3.319	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	17194557	FQSJMABHZCUCGZ-JOCHJYFZSA-N	454.523	3.248	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1cc(Cl)ccc1O	20309054	GHCGLCOQKHBPPW-NRFANRHFSA-N	474.916	3.485	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	20310082	UADUKRYGKJIBTE-NRFANRHFSA-N	453.495	3.447	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192884	QFWFZLXKBJGEOM-HHHXNRCGSA-N	477.536	3.351	30	40	JGEB	
Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)CCc4c(C)[nH]c(=O)c(C#N)c4C)CC3)n2)cc1	32788677	ZNLJRVYDPJLVSL-LJQANCHMSA-N	474.565	3.060	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1	33651178	SETHEXMKSONMME-UHFFFAOYSA-N	465.579	3.484	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	100989052	DHVHMBBVSZVEFN-HVXMNXMMSA-N	486.484	3.088	30	40	JGEB	
C=CCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc21	101100523	PZECGSNAHYHADT-UHFFFAOYSA-N	485.363	3.218	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310071	HFIFIBHLVKRRLN-JPONUYRWSA-N	466.968	3.272	30	40	JGEB	
CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC(=O)O	409088754	YAQCYWWUOVXGIU-ZSOIEALJSA-N	493.253	3.498	30	40	JGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9041867	CKJVEMIXVCEVGT-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635081	QBEWVDCTLOUKIO-AIIKTIQNSA-N	494.422	3.120	30	40	JGEB	
C#CCN(C(=O)[C@H](C)SCc1ncc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1	72273689	RKZOXTFEFJDLBM-WMLDXEAASA-N	452.985	3.266	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302732	MSUZHYJLTAYIIE-HDLZPDMHSA-N	479.023	3.231	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)[C@H]1c1cnn(C)c1C	101569757	SWRZOIVIYJFANO-HRTRCRPXSA-N	451.571	3.482	30	40	JGEB	
O=C1CSC(N/N=C2\S[C@@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	102845012	QPOOAEYGVPNFGD-BXPXOOBPSA-N	462.940	3.140	30	40	JGEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCC(N)=O	408906774	DPHQDIVRHMRCLB-GQKMNLJRSA-N	483.546	3.360	30	40	JGEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1	409048248	VVQUZIATGLZBLP-HWYOBBEWSA-N	460.555	3.363	30	40	JGEB	
C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I	409089490	NWVMARMAXUALIX-RSYJBZMQSA-N	473.288	3.454	30	40	JGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC#N	409161578	VXWFNHQMTFSTAA-JMIUGGIZSA-N	481.486	3.391	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409407890	VWRRTZDBCQPMIM-GTZSGAPKSA-N	460.914	3.210	30	40	JGEB	
C#CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1	1777699089	SLFZXPQZLOODKL-UHFFFAOYSA-N	485.592	3.311	30	40	JGEB	
C=CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	6579912	AMNYQYDCOCJIIZ-ATVHPVEESA-N	485.290	3.467	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1	8905296	TZIIJMDTFCCYPX-NRFANRHFSA-N	456.926	3.259	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18198010	PRAVTMVQBSZVKF-VOIUYBSRSA-N	476.489	3.174	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(OC)c2OC)cc1OC	18199003	WEZIFRWSSKSWCV-RCDICMHDSA-N	477.521	3.310	30	40	JGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc(N)nn32)cc(OC)c1OC	18200848	ANBIIXJZQXLVTF-NSPYISDASA-N	453.524	3.363	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85412711	YBPQSJLXXQYGDW-JXFKEZNVSA-N	497.500	3.198	30	40	JGEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9243947	CLOVAKONGIWNSK-XMMPIXPASA-N	488.544	3.389	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9302123	QGRSJTIHIWDPTE-ZHHPLPSFSA-N	492.528	3.204	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557187	RETLIIRLYVVGNQ-SANMLTNESA-N	464.518	3.139	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	9672821	CJRAROXHSWAHEL-JYYJXNPCSA-N	485.533	3.187	30	40	JGEB	
COc1cccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC	18200559	VAMXKHRKNJUXNB-APPDUMDISA-N	451.504	3.100	30	40	JGEB	
COC(=O)c1cccn1C1CCN(C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)CC1	62620856	IAMARVWHWGPTDO-UHFFFAOYSA-N	477.521	3.474	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1	102881030	AOIGXXKNFXKOJY-BUANBSPESA-N	492.576	3.342	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	408548251	FEUIDIKIUUWZOL-UDWIEESQSA-N	495.488	3.367	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409230258	XUQQXLXJKCKNQG-RCCKNPSSSA-N	489.528	3.366	30	40	JGEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409299766	RWMOLXGQMISAJE-LLVKDONJSA-N	489.282	3.198	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccncc1	3408630	HRVLWBIFWNMGNF-UHFFFAOYSA-N	461.551	3.055	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9076425	OARNCNVSVSFNEJ-UJZCAVEWSA-N	490.556	3.173	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1	9339574	LGAZQCYXWNFXMT-OBVHCKHUSA-N	498.536	3.090	30	40	JGEB	
C=CCN1C(=O)/C(=N/N=C/c2ccc(OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c(OC)c2)c2ccccc21	9631095	YNWPJKWZUIZXKO-RSJREIDWSA-N	490.560	3.066	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Br)c([N+](=O)[O-])c1	12752481	QSIXKXOQWZZZEU-UHFFFAOYSA-N	467.301	3.080	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1	19852492	NWMARCPZUVGBIJ-UHFFFAOYSA-N	486.823	3.443	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1OC	32508117	FSKITYOXUMFIKM-FCKOFNPBSA-N	480.995	3.201	30	40	JGEB	
O=C(NCCc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1)NC1CCCCC1	77286207	FYNBBKUBRFUWKU-UHFFFAOYSA-N	450.605	3.386	30	40	JGEB	in-vitro
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101317233	VJBIWUZSARRDRH-NSICZTLYSA-N	495.667	3.328	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409023234	ZEEWBBGJASJDQR-VCHYOVAHSA-N	498.333	3.310	30	40	JGEB	
CCCCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C\c3ccc4c(c3)OCO4)C2=O)cc1	4673637	PIDKZWHDDFAHBF-ORBAKXMTSA-N	468.535	3.308	30	40	JGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1[N+](=O)[O-]	9222223	GPCRNMYHZWDBHA-XAYXJRQQSA-N	470.489	3.443	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	9374726	QRNSALVSMSAEKX-SPLOXXLWSA-N	451.475	3.021	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	9455259	DPFJRWMVTIVFPA-HSZRJFAPSA-N	483.517	3.480	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	16735586	ZUZHFGFEFBXMEB-UZUQRXQVSA-N	481.501	3.232	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccc(OC)c1	20310127	RQHXUZFDQJAUSE-QFIPXVFZSA-N	454.523	3.330	30	40	JGEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	29985445	QSPUMIRAUCABOJ-UHFFFAOYSA-N	485.514	3.299	30	40	JGEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1	40284340	LZRNEIZKRYMSGH-HXUWFJFHSA-N	459.428	3.432	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2cccc(S(=O)(=O)N(C)C)c2)cc1	65522931	VULTZNJGSAONJA-NRFANRHFSA-N	470.547	3.215	30	40	JGEB	
CN(C)c1ccc(/C=N/NC(=N)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	100031345	FKWZSMOVFWSAHZ-FZJZADEZSA-N	474.384	3.439	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102877453	KPVARJLRJSAOPA-MOBKVPTQSA-N	463.465	3.305	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3ccccc3nc21	102920734	PAVNHXUEDHAROZ-FAJYDZGRSA-N	471.517	3.087	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	9007502	MDAHUTJIQQVVKZ-HFEWCJDKSA-N	462.550	3.333	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309611	HAAMYANTTHNPRJ-NCOMTNOPSA-N	484.905	3.215	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O	9474226	PAIXHODGCGZUBM-IBGZPJMESA-N	463.559	3.466	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20264035	LOWOFIDOVXEREP-HSZRJFAPSA-N	450.535	3.386	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc([N+](=O)[O-])cc1	20309213	OQKBDSLHNQXMCD-IBGZPJMESA-N	459.886	3.484	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCN(CC)CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	23077356	SKASPNOPTFQEMR-CVEARBPZSA-N	460.669	3.414	30	40	JGEB	
N#Cc1ccc(CN2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	23753549	RJPKVFCORJFKAM-UHFFFAOYSA-N	480.634	3.010	30	40	JGEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	40149286	ADFOXFPEYIICQE-SFHVURJKSA-N	484.495	3.233	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101115436	HCXGSICGFQANEU-FAJYDZGRSA-N	455.518	3.305	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102009885	OTXOXUMYXPLRDN-RBQRDFNRSA-N	471.550	3.278	30	40	JGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1	141130684	GZGKPPLAHWQKSP-MRXNPFEDSA-N	486.366	3.430	30	40	JGEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1	408882710	NPSHVKXAYHQNHK-YSURURNPSA-N	495.344	3.239	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC	409005587	GAXMJPSSOSPLFX-LCYFTJDESA-N	458.321	3.332	30	40	JGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409165150	TXSRHYBOFONMAQ-MOSHPQCFSA-N	452.488	3.391	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1C#N	409358450	UGNZZIQCLQJROH-UHFFFAOYSA-N	456.458	3.452	30	40	JGEB	
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1	5434060	NQIYHSYTVUPHES-DXBBTUNJSA-N	461.453	3.350	30	40	JGEB	biogenic,in-vitro
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	8441403	VOWKUCQUORMZSR-IGMHASDESA-N	465.502	3.482	30	40	JGEB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc2)cc1	10734955	RLFRYVXIJLFXJY-UZUQRXQVSA-N	457.552	3.396	30	40	JGEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1COC(C)(C)C2	20589594	GIWUXHMPELWVPT-UHFFFAOYSA-N	454.600	3.145	30	40	JGEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302569	DULSWYKBVRALIO-LYZRNWSOSA-N	481.640	3.326	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304449	JIUULZIBAVHJCV-DGJSXLQFSA-N	496.994	3.038	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1	102867932	NPMLZGSIZGMAFI-AYWGPLOBSA-N	486.480	3.261	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc(C(=O)O)c1	409408856	RWRYQISHQVUFHK-KLDKWKSESA-N	476.485	3.122	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1	4786810	IZKUVSALUQSCAC-WHIIXXIBSA-N	457.523	3.268	30	40	JGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Br)cc(C)cc1Br	9161338	DGVLPJHJMDWTBQ-AMHNQIPVSA-N	482.219	3.141	30	40	JGEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCCc1ccccc1)c1cccc(OC)c1OC	12874160	AZVIXIDFMYOQDD-NRFANRHFSA-N	466.563	3.284	30	40	JGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)ccc1O	18198111	USNOOYSCJIIBEN-FATZIPQQSA-N	478.505	3.434	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccs3)ccc2O1	28627997	GITNCLIIGCNDEN-OPAMFIHVSA-N	468.575	3.372	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506788	SCIVFVAONKORJF-ZRFXMRQPSA-N	495.420	3.302	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)O	59302723	VDNDGKJQWXMYHF-WOJGMQOQSA-N	466.515	3.027	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CC)cc1	100895853	FSYSVYOQSOIFDU-JQBIEYAESA-N	463.556	3.426	30	40	JGEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)cc1OC	205854347	HHVISXBGUIMFSC-MHWRWJLKSA-N	479.352	3.128	30	40	JGEB	
O=C(CCN(/N=C/c1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	1461809	IDQKDDTWRKCTCM-MFKUBSTISA-N	482.562	3.039	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	9313053	VLJQFWRVCSMAFE-HSZRJFAPSA-N	475.501	3.332	30	40	JGEB	
N#CCCN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F	10441202	OTJLOZRKQWSXND-UHFFFAOYSA-N	453.474	3.412	30	40	JGEB	
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc3C2=O)c1	12888588	YAGPEJUZBWWHIG-QKXOWGBTSA-N	469.490	3.314	30	40	JGEB	biogenic
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Br)cc1	13738996	NKGMNTXQDHJQQS-VULFUBBASA-N	481.354	3.265	30	40	JGEB	
CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1	15105903	ILZMELXQMPHIFF-LJQANCHMSA-N	469.885	3.059	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	20171449	ALBJEIZJXYUQHA-NRFANRHFSA-N	469.494	3.142	30	40	JGEB	
CS[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716379	VURLXVSCBXYNAA-ORAYPTAESA-N	454.342	3.113	30	40	JGEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	96335847	TTWKABNZYPVNMM-JOCHJYFZSA-N	458.426	3.318	30	40	JGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	102170014	NJJILJNHVYSMLJ-SBXHHDGASA-N	480.561	3.181	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	102718692	FDLFGQFRIUHSQM-AYWGPLOBSA-N	475.501	3.175	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC(C)C	409401067	ADJWXLBSMGMSQN-MGBSGCIJSA-N	480.302	3.228	30	40	JGEB	
N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	4100125	LVISNELYFWZYEA-OGBFJMLUSA-N	463.475	3.377	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	8905055	CFVKCNODAQDKAR-HOGKFDNTSA-N	486.590	3.299	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@]12C(=O)N(C)c1ccccc12	9129142	RJUBJWHAROXETJ-CHAGWJKLSA-N	474.513	3.074	30	40	JGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)cc1	10339267	OYIGQENACMOOBV-JOCHJYFZSA-N	458.514	3.229	30	40	JGEB	
C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccccc1OC(F)F	34703914	VTIDTWXSAUQTIV-XKZIYDEJSA-N	470.454	3.053	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O	102558581	KFQROEKXKTVJNZ-WHIIXXIBSA-N	457.523	3.356	30	40	JGEB	
CCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222232	SZSXGGJULWCQJP-SZXQPVLSSA-N	456.462	3.279	30	40	JGEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)c(OCC(N)=O)c(OCC)c1	12534344	RAGLVUGNYQWDTQ-FQEVSTJZSA-N	460.328	3.464	30	40	JGEB	
O=S(=O)(/N=C1\SCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	100264114	WDIJZQORKGIPPO-SDXDJHTJSA-N	451.378	3.476	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304455	JIUULZIBAVHJCV-PFXHXHRVSA-N	496.994	3.038	30	40	JGEB	
COc1ccc(/C(=N\NC(=S)NN)[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	102956504	FAEGECRBIMIFGK-WSHAYEMLSA-N	476.558	3.232	30	40	JGEB	
CCOC(=O)c1ccc(NC2=C([n+]3ccccc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1	2388187	RGSYYWYGUBSZGE-UHFFFAOYSA-O	450.421	3.283	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32504956	SGEJSZFXVSDYFN-SFEXGQDGSA-N	465.394	3.293	30	40	JGEB	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)/C(N)=N/OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	39563747	RMKKUUULLHCKJZ-CQSZACIVSA-N	457.915	3.415	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	55523426	UYWLSMCQPCLZDG-BULFRSBZSA-N	462.502	3.024	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC	85412844	IOQKCPZHNVDIGF-ZHRRBRCNSA-N	497.500	3.198	30	40	JGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101317231	VJBIWUZSARRDRH-WBANWACCSA-N	495.667	3.328	30	40	JGEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]14O	226325504	BJSFYXGNTILBOB-AQFJWMPMSA-N	490.593	3.092	30	40	JGEB	
CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408930419	WVDTYXHGBMBAGV-GQEMLDKXSA-N	457.346	3.322	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409356773	HJZLGQVULXUMOC-ZDUSSCGKSA-N	459.886	3.367	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1	409409013	SNXIYIGAGJMMCT-LATRNWQMSA-N	462.418	3.223	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)N(C)CCc3ccncc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294706	UHIUAULAXMXILT-LJQANCHMSA-N	476.610	3.398	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	3382647	AYZGWEKAEBRZTO-GDBMZVCRSA-N	480.681	3.103	30	40	JGEB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1N1CCOCC1	9492296	NDHXNXQJODPEJQ-UHFFFAOYSA-N	492.557	3.457	30	40	JGEB	
CCN1C(=O)C(=CNc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)C(=O)N(CC)C1=S	13150302	BXBAULJRPZICGW-UHFFFAOYSA-N	451.552	3.266	30	40	JGEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4ccc5c(c4)OCO5)CC3=O)n2)cc1OC	13690145	XITRIHMOGHGFNB-UHFFFAOYSA-N	451.504	3.268	30	40	JGEB	
C=CCn1c(S[C@@H](C)c2nc(N)nc(N(C)C)n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	24882696	SITYMNQZFVARTQ-NEPJUHHUSA-N	457.629	3.455	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102731318	ZMPASAVHQVXWHP-YDJIHCHBSA-N	458.511	3.069	30	40	JGEB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]1C3	238735863	DYQKBALSPZQWQD-ZLQXHUGPSA-N	484.545	3.417	30	40	JGEB	biogenic
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	408799281	HAWKNUXJBLAZDY-XNTDXEJSSA-N	455.264	3.136	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O	409286705	ZKMGGYFYKISVIC-LLVKDONJSA-N	460.284	3.210	30	40	JGEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(C#N)[C@H]1c1ccc(Cl)cc1	2274499	AOONRTVKCTVIKD-ZYNFKGNASA-N	498.391	3.207	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	8920395	OOGRUEDATVRUCI-JBCNATCCSA-N	453.495	3.367	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9275457	CYIUYAIQHRVREU-ZHHPLPSFSA-N	450.535	3.229	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	9354016	FJEJRTYTDBZEQD-OYHNWAKOSA-N	465.502	3.411	30	40	JGEB	biogenic
Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(S(=O)(=O)N4CCCCC4)c3)c2)c1	9440200	AHPZBEULSKSRKS-UHFFFAOYSA-N	477.542	3.129	30	40	JGEB	
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12402182	YFHONTYDARXMER-PSLXWICFSA-N	480.483	3.391	30	40	JGEB	
O=C1CSC(N/N=C2/S[C@@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)=N1	12580143	JTPSSJDOXUQZLL-PMULYYKTSA-N	482.587	3.365	30	40	JGEB	
COCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1	13062916	PGNDYBOXUUXJJY-OAHLLOKOSA-N	465.579	3.068	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1	14921289	ZREBFXLFOFVMRG-LPYMAVHISA-N	479.457	3.486	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	16735580	ZUZHFGFEFBXMEB-GAJHUEQPSA-N	481.501	3.232	30	40	JGEB	
Oc1c(Br)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1Br	97433967	BPMJQFRJUKSNRC-SCDVKCJHSA-N	475.116	3.129	30	40	JGEB	
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	100490665	AQHGGWPKXOCXAB-HXUWFJFHSA-N	468.531	3.254	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1	102546988	ZEASYNNRECAKGP-CJJGVWJISA-N	499.567	3.415	30	40	JGEB	
COCC/N=c1/scc(-c2ccc(OC)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	102959827	BQTRLBQEDHAFCU-UQMGGKNZSA-N	456.480	3.291	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(Cl)cc21	106022072	LCIDZYAQRUXBPK-MQNAVGNWSA-N	485.034	3.421	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	8789857	PDHOCZMPAGFXIP-BSXPMIEBSA-N	488.625	3.477	30	40	JGEB	
CN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556913	SHJDJLADOYSLAH-VOIUYBSRSA-N	452.894	3.228	30	40	JGEB	
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(F)ccc21	12354783	REWALUIPJQTUBH-YMVIQGDUSA-N	483.999	3.471	30	40	JGEB	
COc1c(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	15133353	ZBBZCHWFTZYUME-OEAKJJBVSA-N	464.486	3.123	30	40	JGEB	
C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	15307518	ZOMZZOXDLKCBFF-HXUWFJFHSA-N	467.547	3.389	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20310437	RLWAOQLYWRHBTJ-QHCPKHFHSA-N	466.534	3.010	30	40	JGEB	
N#Cc1ccc(CN2CCCN(C(=O)Cn3c(S)nnc3-c3ccc(Cl)cc3)CC2)cc1	23451164	YFLJIFKDTBAIBM-UHFFFAOYSA-N	466.998	3.493	30	40	JGEB	
C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	58160490	SZEASWWPOMKPQE-CQSZACIVSA-N	467.378	3.199	30	40	JGEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/N=N\c1ccccc1	100249270	OUQFJJMINLXBAE-MRCUWXFGSA-N	455.558	3.169	30	40	JGEB	
C=CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21	101094296	IHSOQNBJNPTNRD-CTBAPTLKSA-N	493.632	3.248	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311017	HAAMYANTTHNPRJ-GMDWALMLSA-N	484.905	3.215	30	40	JGEB	
C/C(=N/NC(N)=S)[C@@H](CN1CCOCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	102940697	QSKCLVDZQVNOJR-SARMBYLRSA-N	466.607	3.289	30	40	JGEB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC#N	108042105	IFIFEIKWQVMPMH-DHDCSXOGSA-N	459.842	3.114	30	40	JGEB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	225750786	YCVXBBKFPLJMEB-ZOBORPQBSA-N	487.324	3.500	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	408549497	UNAILHLYNJHDBU-UDWIEESQSA-N	495.488	3.367	30	40	JGEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O	409102744	ZVBGVQQZUBAWDK-MDWZMJQESA-N	459.261	3.065	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1	409360829	PDINXYRDRIUMMU-UHFFFAOYSA-N	461.390	3.380	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)cc1	1531337011	HOPIKJJDPQLGFF-DKZNWEEVSA-N	457.328	3.419	30	40	JGEB	
CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C#N)c(=O)n(Cc2ccc(F)cc2)c1=O	3116898	IZPPCMSPWDAEMW-UHFFFAOYSA-N	453.783	3.036	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O	3443014	SBLQXINFICWUFQ-GFCCVEGCSA-N	478.983	3.003	30	40	JGEB	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222422	NQEMNTDJJVSQQI-BTMGPYGNSA-N	499.608	3.090	30	40	JGEB	biogenic,in-vitro
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	9177240	IFDAHVKHJSNKKO-NRFANRHFSA-N	498.536	3.246	30	40	JGEB	
CCOc1cc2c(cc1OCC)CN(C(=O)C1CCN(S(=O)(=O)c3ccccc3C#N)CC1)CC2	9990228	KCUAGKTWGPPPDT-UHFFFAOYSA-N	497.617	3.341	30	40	JGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCCO2	12565810	NZJQVMHNGXQCOH-YDZHTSKRSA-N	498.473	3.311	30	40	JGEB	
CC(=O)Oc1ccc2c([C@@H](/C=C3/C(=O)c4cc(Cl)ccc4O[C@@H]3O)C(=O)O)cc(=O)oc2c1	16321853	WKWYNRDYDHNABB-UTLQUVJUSA-N	470.817	3.060	30	40	JGEB	
O=C(COC(=O)c1occc1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	16537813	JLUZACPMFIBMLH-UHFFFAOYSA-N	467.503	3.213	30	40	JGEB	
COCCCn1/c(=N\C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102469152	VVSSLZKRTIGQBZ-HFTWOUSFSA-N	461.909	3.260	30	40	JGEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O	408877995	ZTNWAMVFWKKHQH-PXLXIMEGSA-N	485.496	3.412	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409351931	BUNLKDWHHFDJAA-UHFFFAOYSA-N	462.437	3.150	30	40	JGEB	
COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CN(C(C)=O)CC2	664055	LIFKLXRJXXCXPB-UHFFFAOYSA-N	492.479	3.394	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC	8453898	CKSDWCYKRHSSPX-ZROIWOOFSA-N	451.264	3.380	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8934440	DWKJLGSMVXVRNO-FQEVSTJZSA-N	471.579	3.069	30	40	JGEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1CCOCC1	9666125	OEPOIJWYEWFTGX-RPPGKUMJSA-N	452.433	3.183	30	40	JGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1	12791893	AZXXVQAZEIRSLT-FQEVSTJZSA-N	455.536	3.017	30	40	JGEB	
CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1	15355701	CJBXSXRDIANVCY-NRFANRHFSA-N	456.568	3.143	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C	16944377	JOWMURTZUWXZLI-QHCPKHFHSA-N	450.535	3.304	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br	19852502	UIDUQOFJDLGIMA-UHFFFAOYSA-N	480.432	3.406	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1OC	20188295	HDBLAVPGFNXXBU-JOCHJYFZSA-N	484.549	3.251	30	40	JGEB	
CN(CC(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)S(=O)(=O)c1ccc(C#N)cc1	32933123	YHXNJAUSNKNPQZ-UHFFFAOYSA-N	463.494	3.500	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975485	PVSZVLMROZUVKH-OLRQPGBRSA-N	481.983	3.386	30	40	JGEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301785	OVTIKJJPBVBZLM-RRQHQGNBSA-N	464.996	3.324	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br	408901727	AZTMDSGFRSGYGG-YRNVUSSQSA-N	484.169	3.036	30	40	JGEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	9165514	TZQDLUGBLUJWIA-LRJXLTTPSA-N	497.577	3.277	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556775	QUPJYBMNYWQMJC-RUZDIDTESA-N	452.482	3.351	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	20191381	OMKVYNGYVCFSPW-QFIPXVFZSA-N	466.534	3.409	30	40	JGEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1	22528451	DWNGLIJMIUGFIY-UHFFFAOYSA-N	452.557	3.421	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)n(Cc2ccco2)c1C	35388102	FXLZCFPXKANFJK-UHFFFAOYSA-N	451.552	3.076	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102610837	IEDSCRJIGBWRHA-MOBKVPTQSA-N	490.472	3.075	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	409353687	PPFHQUPGZJADCC-UHFFFAOYSA-N	470.486	3.172	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C2/CC[C@@H]3C[C@H]2CC/C3=N\NS(=O)(=O)c2ccc(C)cc2)cc1	4551887	ZGEDGGJOCNOEKM-UBNCXMSUSA-N	488.635	3.482	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)c1ccccc1	6158162	HMKNBAXIXXZWGM-YUMLTWSLSA-N	451.367	3.364	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	6499144	MLCKGJZKHZPWRN-HSZRJFAPSA-N	450.535	3.386	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(OC)c(OC)c2)cc1	6529940	LSLMJSAVEPTQDS-NRFANRHFSA-N	455.463	3.156	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	8987975	BYQGJRDFMVZHAI-NXLSWJSLSA-N	480.561	3.236	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1	9360855	UFGGUWYYMXAGSH-LFVOPCPISA-N	459.340	3.441	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC	20219173	XCKQPDSVMYISPO-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(F)c1	20219179	HPKHLVZULOMVAF-NRFANRHFSA-N	471.529	3.477	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2c(Cc3ccccc3)nc3ccccc32)CC1	23408700	WVVRYMZKPSCZON-UHFFFAOYSA-N	471.586	3.463	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32502939	ASSYFXWPSHPIPA-ZRFXMRQPSA-N	450.969	3.193	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1	2194356	VZXVFXLPHQGQFE-JWGURIENSA-N	461.543	3.003	30	40	JGEB	
CCCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@H](c2ccccc2)c2c1n(C)c(=O)n(C)c2=O	2291886	HIYJUGKRJRLRHJ-FQEVSTJZSA-N	455.514	3.360	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1	9413196	BXZFDCZOZQQUEU-JOCHJYFZSA-N	486.590	3.285	30	40	JGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	9460786	YQOCBPRHWZDOCI-AYWGPLOBSA-N	466.534	3.230	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503682	RCYBXFOLLULJNG-SCQYRGFBSA-N	450.969	3.016	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)/C=C/C=C/C)=C(O)[C@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	100064942	VATYWOIGKMMCMM-HJPCXOINSA-N	496.556	3.254	30	40	JGEB	biogenic,in-vitro
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102539027	ZIPOXAIABKLMBC-WOOAAIBNSA-N	461.898	3.434	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1Cl	102878551	HMXXPIKSMZUZMR-NHFXJNLRSA-N	452.898	3.452	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1	102881034	AOIGXXKNFXKOJY-COUQNMRISA-N	492.576	3.342	30	40	JGEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3cccc(I)c3)C(=O)NC2=S)cc1	408761109	HYPNNHLNICECRH-IXJMWADBSA-N	463.300	3.366	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc(OC)c1OC	409095418	CKBJDBGVHWLFNT-GZTJUZNOSA-N	468.531	3.281	30	40	JGEB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)N(C)C2=S)cc1C	409122900	CGXUWBQCBUGLEF-MOSHPQCFSA-N	472.592	3.176	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	409357482	JKPBJQQAQIZTAV-UHFFFAOYSA-N	496.549	3.350	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	8834235	JWNRLSIIPPIZQI-RSTPCFTMSA-N	457.577	3.453	30	40	JGEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9459620	UJVDNOQQXHUVAT-OAQYLSRUSA-N	468.506	3.480	30	40	JGEB	
COc1cc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)ccc1OC(=O)c1ccccc1C	9638543	SITWTBLTOGFRPM-LGJNPRDNSA-N	460.494	3.002	30	40	JGEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCCc1ccccc1)c1cccc(OC)c1OC	12874154	AZVIXIDFMYOQDD-OAQYLSRUSA-N	466.563	3.284	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20264711	DUPMCKZWVXMTDJ-DEOSSOPVSA-N	496.560	3.013	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20310441	RLWAOQLYWRHBTJ-HSZRJFAPSA-N	466.534	3.010	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2CCC(N)=O)n(-c2cccc(F)c2)c1C	22407665	GDOTULXKXMPBII-UHFFFAOYSA-N	481.557	3.180	30	40	JGEB	
N#Cc1ccccc1NC(=O)CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1	22785716	HQDWMHXUVLAVBT-UHFFFAOYSA-N	490.614	3.341	30	40	JGEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/C=C3/NCCc4cc5c(cc43)OCO5)cc2)C1	101396631	JUSATBXHHLBKAL-QSBCOWLBSA-N	468.575	3.451	30	40	JGEB	
CCc1cccc(-n2c(=O)/c(=C/c3ccncc3)s/c2=C(/C#N)C(=O)c2ccccc2OC)c1	104732844	LADBMDZTEIGOOP-JIHVENOJSA-N	467.550	3.251	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nnc4ccccn34)C[C@H]1C)C2=O	604403978	HDESAGKTPJKYSJ-OZAJXLCCSA-N	482.924	3.039	30	40	JGEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc([N+](=O)[O-])cc1	8837631	UTROAOJQMAMUFQ-HFEWCJDKSA-N	477.521	3.314	30	40	JGEB	
COc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCCC1	11714911	IEBGDZNBHZXOOB-UHFFFAOYSA-N	458.536	3.367	30	40	JGEB	
O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12547641	FFPXRNDDBYAWFU-UHFFFAOYSA-N	480.575	3.269	30	40	JGEB	
COc1cccc(/C=N/CCNC(=O)c2cc3n(n2)[C@H](C(F)(F)C(F)(F)F)C[C@@H](C)N3)c1O	22711529	UMSIYEGNQKVJPC-UUDCMFJRSA-N	475.418	3.389	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639282	XURLAJPPHXXHLZ-YQBFYPLFSA-N	494.422	3.120	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1	35380431	VAPDIEKMEDXORR-DEOSSOPVSA-N	478.549	3.384	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101101220	KOMVNFVGUYWBMG-YDJIHCHBSA-N	471.351	3.203	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313579	PYSMPPRKEOFMIO-NPJIAGGLSA-N	492.572	3.404	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	103982628	TXBKYOYJBKQHNY-HOGKFDNTSA-N	454.523	3.004	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918766	VCFBNEFNDQSRKH-ZTCJXMGMSA-N	488.650	3.185	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224137740	XRJAHIUGUWQKSN-UHFFFAOYSA-N	451.495	3.066	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O	4766258	HIMZSKCPZKZFHI-NQZBTDCJSA-N	465.502	3.358	30	40	JGEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1	8871150	DXHKVOUXVYTAMG-HXUWFJFHSA-N	455.971	3.464	30	40	JGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccccc1Br	9140348	UIWYKHPNJYMYTH-DEDYPNTBSA-N	483.344	3.214	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	9242433	GXHGKVLZMFOAOE-JOCHJYFZSA-N	452.507	3.139	30	40	JGEB	
Cc1nnc(SCC(=O)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)n1Cc1ccccc1	9491261	PMTJAVYMQLXBKJ-UHFFFAOYSA-N	474.590	3.476	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	13550811	KCFJLEXFCSZRMS-NRFANRHFSA-N	454.523	3.242	30	40	JGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3ncccn3)Nc3nc(C)cc(C)n3)c2c1	14729829	IBKUQJXZIJTFHD-UHFFFAOYSA-N	490.593	3.292	30	40	JGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)c(OCC)c(Br)c2)C1=O	15011977	PICVUSFCNANIDJ-POHAHGRESA-N	458.106	3.258	30	40	JGEB	
COc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C3CC3)nc3ccccc3c2=O)cc1OC	21458998	RYAAQGNIQVOVNL-XMMPIXPASA-N	464.547	3.303	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC	41537677	IEPNMLIYRQENHE-FQEVSTJZSA-N	472.563	3.448	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	102527487	ZTFJJHYTCQNLQR-JBCNATCCSA-N	453.495	3.285	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	102863309	DTVYJDPYOBBTIO-ZHHPLPSFSA-N	468.525	3.287	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	102892098	VVYCHWPPAGENDL-COUQNMRISA-N	474.561	3.095	30	40	JGEB	
C/C(=N\NC(N)=S)[C@H](CN1CCOCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	104295640	QSKCLVDZQVNOJR-BWYYGQEYSA-N	466.607	3.289	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC	408825141	JKDOVQPJEJLGJO-XNTDXEJSSA-N	484.892	3.434	30	40	JGEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1	8917534	ZJZYLECRJZWZQH-IIBYNOLFSA-N	451.500	3.090	30	40	JGEB	
COc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1	9553928	XKYFDOGFHLRBNO-KOEQRZSOSA-N	468.579	3.319	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	9926790	SJHPGPUJDVQYPI-BGJPBQGDSA-N	499.317	3.396	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20264098	MIRBFKRHYGRUSS-HSZRJFAPSA-N	484.524	3.144	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	27538938	ZCTOWKJFWFWSPB-JTSKRJEESA-N	494.617	3.200	30	40	JGEB	
CCOc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	100738897	YPSDOVQLKNMVQX-YYDJUVGSSA-N	496.566	3.322	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	101297230	VRFAQACSPXDKOR-COUQNMRISA-N	495.576	3.356	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409409805	XFRSUTUXAFPVEL-SNHGZMDHSA-N	492.444	3.232	30	40	JGEB	
COc1ccc(/C=N/N(CCOC(=O)c2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1	4181197	UTOSXIIVJWCFPT-KOEQRZSOSA-N	463.515	3.337	30	40	JGEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3cc(C)c(O)c(C)c3)NC2=O)c([N+](=O)[O-])c1	9492284	OGMHWDBUDUERLF-MMXTWKRJSA-N	455.496	3.176	30	40	JGEB	
CN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556910	SHJDJLADOYSLAH-UPCLLVRISA-N	452.894	3.228	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9660454	XUFYPHIRRQIBBS-RCDICMHDSA-N	463.494	3.123	30	40	JGEB	
COc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1OC	9850998	JVLNYLMOXQSNGZ-YZSQISJMSA-N	498.605	3.328	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	13567979	SWFOVHMSLSXJMD-YHBQJITHSA-N	457.523	3.270	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	17139020	KPNNPYIABFQVPF-HSZRJFAPSA-N	468.525	3.443	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccnc1	20149913	IBMVCXBJZPSWKK-OAQYLSRUSA-N	468.554	3.123	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32506960	SRGRMKZHXPVUKU-GSMFSZRYSA-N	452.598	3.276	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)c1	102925245	VDFDRBKYBRBTMQ-BUANBSPESA-N	478.549	3.033	30	40	JGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c2ccccc21	103130036	FCXAHKJGOQUZIQ-JSAFQYNZSA-N	480.362	3.365	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CC[C@@H](C(C)(C)O)[C@@]2(C)CCC(=O)O)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C	253373622	JNZBACSLMIGXCA-KEKILVOJSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
CCOC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409357320	PXIDMFLFUBSZPQ-UHFFFAOYSA-N	490.310	3.087	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)c1C	8988172	GCFCDOHFRXXSKX-HXUWFJFHSA-N	457.527	3.240	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9123112	HAAKSDLFEUMFSX-MRJHHRETSA-N	451.479	3.143	30	40	JGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	9209680	HWSQSUNXHKRVDH-HSZRJFAPSA-N	465.550	3.171	30	40	JGEB	
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCCOC)CC1	9273081	FSTFKTQVAOABIP-LJQANCHMSA-N	475.549	3.152	30	40	JGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1	9347627	YYIXSVDQRWBPAD-UHFFFAOYSA-N	452.492	3.040	30	40	JGEB	
Cc1ccc(NC(=O)CSc2nc3ccccc3n2CCC#N)cc1S(=O)(=O)N(C)C	9439384	GVNHGQLJOYKERV-UHFFFAOYSA-N	457.581	3.240	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507317	IPIUDVIACXYFLR-OLRZEJHZSA-N	452.960	3.319	30	40	JGEB	
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC)cc1	50552318	IJOBDVHGESRXSS-BYNJWEBRSA-N	471.517	3.006	30	40	JGEB	
CCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	98044152	QEJRGURBLQWEOU-BHIFYINESA-N	461.603	3.342	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	101288013	KQPUWAFSNGNQNS-ZHHPLPSFSA-N	466.509	3.144	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC	102800296	YKHSYDZAJKIBJI-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1F	409356792	NVXMNQXROGHKIQ-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8996306	IHVRELPJJRMOBY-AYWGPLOBSA-N	450.535	3.148	30	40	JGEB	
Cc1nc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)ccc2n1-c1ccccc1	9199811	FPSGESYLQMHVJG-UHFFFAOYSA-N	485.569	3.352	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCOC)c2ccccc21	9557172	FOXUSVVURNIWOL-VWLOTQADSA-N	450.466	3.046	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	13654271	MWAMQRALJMWUQQ-LDWQBRBQSA-N	495.376	3.093	30	40	JGEB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	24508268	YQZPPFCCCXTPHS-GOSISDBHSA-N	496.536	3.181	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(OC)cc1	96306012	RJVMFWAUEKSXMG-NQIIRXRSSA-N	475.530	3.160	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102732692	GQOHSBSMKPBDDH-AYWGPLOBSA-N	498.963	3.255	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)cc1OC	102878316	SLPYZUQOTWFPRK-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
N#Cc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1	408544737	XIJBGRJWUYDKFC-UHFFFAOYSA-N	468.970	3.355	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)s1	9274185	IQNPOCVRUFVXKO-GOSISDBHSA-N	461.971	3.324	30	40	JGEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@H]2CCCC[C@H]2C)cc(C#N)c1=O	13074272	KFCWCZGJUJTFGM-VGSWGCGISA-N	483.540	3.200	30	40	JGEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1	15222041	AAHVLBQBZCUIDI-ZVHZXABRSA-N	468.905	3.328	30	40	JGEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302578	DULSWYKBVRALIO-TZMHZFMESA-N	481.640	3.326	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc([N+](=O)[O-])cc4)n(CC(C)C)c3nc12	102469910	WYEBVYAPSKPKHI-MEFGMAGPSA-N	456.462	3.135	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	102502958	DZLUPBBEQBFDKY-YDJIHCHBSA-N	450.447	3.322	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(Br)cc2)cc1	102888793	BFQIJWIHJVCHIN-NHFXJNLRSA-N	490.350	3.278	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c1C	102931772	MPDWBZMVOUXYDQ-IAMBOQNYSA-N	467.566	3.490	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)OC	409345023	KBGHYGPPUPFKCM-LBPRGKRZSA-N	490.310	3.086	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1	2077393	FDSVZRYZFRNRCH-HYARGMPZSA-N	489.531	3.292	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4788385	IHCFMTBDKISOGP-JPJOULJCSA-N	492.912	3.051	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)c1	8905216	KUCLARZQYSZWCL-JBCNATCCSA-N	450.491	3.433	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(/C(C)=N/OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1	12683152	VGEWDPONVYTUDQ-KOEQRZSOSA-N	475.567	3.258	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	17159501	QCRRKINZFBRNKL-OAQYLSRUSA-N	471.506	3.336	30	40	JGEB	
CCCOc1c(I)cc(I)cc1/C=N/n1cnnc1	18193084	MGDNHATUXXZDNR-UBKPWBPPSA-N	482.063	3.158	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	18890453	UBDVZYVHARGLKH-UHFFFAOYSA-N	484.043	3.317	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307795	IQHKSAABRCNMRD-XWGOGYMWSA-N	483.384	3.432	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1C	9018929	IQYRQFVUGAKUNN-HSZRJFAPSA-N	466.534	3.010	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	9312726	SSZCWXFLVOBMJC-ZHHPLPSFSA-N	466.534	3.230	30	40	JGEB	
C/C(=N\Nc1nc(C)nc2sc3c(c12)CCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9632253	XBPIDRKIZQJKGU-AFUMVMLFSA-N	471.608	3.345	30	40	JGEB	
C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	22133029	IPURPAKQHJQIJI-PYLYDXJYSA-N	461.609	3.408	30	40	JGEB	
CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nc2ccccc21	62592013	JFWOQIUOYPILKK-UHFFFAOYSA-N	498.543	3.368	30	40	JGEB	
C=CCn1c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)s/c1=C(\C#N)C(=O)C(C)(C)C	96793317	POSCYKFKUHQJOX-OKXLPQTRSA-N	495.608	3.462	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F	102884087	SUCYRXJHRHYVNT-MOBKVPTQSA-N	454.498	3.360	30	40	JGEB	
O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc2c(c1)OCO2	409409732	QQEPHBLFMVZEAC-BKOMJCAWSA-N	464.861	3.429	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccccc1	716683	LSUQUVKJORGOFF-IBGZPJMESA-N	457.324	3.317	30	40	JGEB	
N#Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1	2653287	CNPLDZHZGGYSQA-UHFFFAOYSA-N	453.451	3.294	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c2=O)cc1	9344426	KDQAQNWRJZHFJQ-XYRMDKOISA-N	471.513	3.188	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1	13592840	SAZALDOQRROWMS-RKRZTECPSA-N	454.932	3.403	30	40	JGEB	
CC(C)CNC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)n2nnnc2N1	15105915	ARQOWFYBVHKIHR-LJQANCHMSA-N	481.354	3.360	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC	18198618	JQGLUZWKGPWUNU-ZAMGYDSWSA-N	491.460	3.348	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C(=O)OC)cc1	20219616	LKGTWPUXNUSIGH-QHCPKHFHSA-N	490.560	3.349	30	40	JGEB	
COc1cc2c3c(c1Br)CN(C=O)CC[C@]31C=C(Br)C(=O)C[C@H]1O2	22060150	BMAIEDSRZQHEEY-RHSMWYFYSA-N	457.118	3.070	30	40	JGEB	in-vitro
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101316756	FTLOMEIOLVLOSI-TWAXNNGESA-N	481.640	3.326	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c1	8951701	ZYGCQKNEUSLZGW-ZXPZUKMDSA-N	481.577	3.288	30	40	JGEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9088052	CYUYSWZOTAZEQX-ZHHPLPSFSA-N	467.541	3.036	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCCN(C)C)cc1	13733347	CWNDOWPRHJTTHP-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCCCCN3C(=O)c4ccccc4C3=O)nnc12	15088653	UBPMDWVSWVWKKU-UHFFFAOYSA-N	459.531	3.399	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc([N+](=O)[O-])c1	20219228	DYQDOELTPLVXCE-QFIPXVFZSA-N	477.521	3.471	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	33834319	IKVKCCJSKVHMFR-XFPJRNFQSA-N	487.549	3.279	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102714361	IDLMYUNGSMMEKO-JBCNATCCSA-N	478.457	3.413	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(F)cc2)n(-c2ccccc2)c1=O	2216992	BQCBCILHDZHFQK-UDHMRXHWSA-N	471.513	3.188	30	40	JGEB	
CCN(CC)C(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC#N)c(OC)c1	8768204	PMFDLDMJNWVWJP-HXUWFJFHSA-N	475.501	3.267	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cnn1-c1ccccc1	8897328	LJMALZQQEYRELP-XMMPIXPASA-N	472.545	3.091	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	9424950	XSEJVZKIMLWGMU-SFHVURJKSA-N	481.288	3.489	30	40	JGEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)sc2c1CCC2	13141141	HMDSUIQAMSWFAW-UHFFFAOYSA-N	498.552	3.072	30	40	JGEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCC(=O)O	35657272	NYIOQWCOOYUGPL-OUNVDXJTSA-N	456.476	3.481	30	40	JGEB	
CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21	100180319	IUWAXLVOFKVHCN-ATJXCDBQSA-N	459.528	3.198	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC	408700897	NUZYXHHXWMNPTL-UHFFFAOYSA-N	471.579	3.284	30	40	JGEB	
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2n(-c3ccccc3)c(N3CCOCC3)nn2c1=O	3262751	QBJHZESFTCPAOU-UHFFFAOYSA-N	456.893	3.386	30	40	JGEB	
C=CC(C)(C)[C@@]12C[C@@]3(O)c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	3802698	UTVHCNQHDCRVMF-HMGCFDHMSA-N	484.556	3.191	30	40	JGEB	biogenic,in-vitro
CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCOCCO)cc1	8438664	LCRVTSKIPWNUOJ-FQEVSTJZSA-N	490.350	3.435	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	9009427	LFQBAUSODJBTCH-HSZRJFAPSA-N	465.550	3.027	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222986	SZUWFPVQDDBRHO-BGABXYSRSA-N	485.544	3.396	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cc1OC	9245662	AMAQCMWZTIDULQ-UHFFFAOYSA-N	463.943	3.268	30	40	JGEB	
CCOC(=O)C1=C(COC(=O)c2ccccc2SCC#N)NC(=O)N[C@H]1c1ccccc1	12781105	CSZJWZGJMHWFFL-FQEVSTJZSA-N	451.504	3.330	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)OCCC#N)=C(C)NC3=C2S(=O)(=O)c2ccccc23)cc(OC)c1OC	17526745	RVWMFYHPTNQSKY-OAQYLSRUSA-N	496.541	3.286	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC(C)C)c2)c(O)c1	20309551	DJUUOQLXUAQBPJ-XMMPIXPASA-N	496.560	3.099	30	40	JGEB	
COc1cccc([C@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)N(C)C)c1	28840870	QDFMGUHPUCGMDE-NRFANRHFSA-N	463.538	3.450	30	40	JGEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1	35145116	AQNHKKKCHIIOMX-UFFVCSGVSA-N	483.331	3.386	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CC)cc1	100895851	FSYSVYOQSOIFDU-QAYQYMSWSA-N	463.556	3.426	30	40	JGEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	101760476	VYSPFKGLTCPKEB-MRJHHRETSA-N	468.506	3.323	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1C	102498613	UJRSEHIACDGJDZ-PGVNHDJNSA-N	471.529	3.321	30	40	JGEB	
C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	107541348	NCXDKAOHOWRFAI-SFQUDFHCSA-N	466.943	3.199	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	409329051	CECAIKHWISSYCU-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
N#Cc1cc(S(=O)(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)ccc1C(F)(F)F	1660587923	BVEWORWHUPDGIY-AWEZNQCLSA-N	453.490	3.463	30	40	JGEB	
C=CCn1c(SCc2ccccc2F)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	3052229	FEYBKEQZQZTQFU-UHFFFAOYSA-N	480.565	3.351	30	40	JGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1	9312950	PYYUYEUQPQVUHC-JBCNATCCSA-N	456.926	3.485	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)c1	20171154	GLARYAIWGQKTDQ-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
COC(=O)c1sc(N/N=C(\C(=O)Nc2cccnc2)C(=O)c2ccccc2)c(C(=O)OC)c1C	100862263	WISLGLYGAFHDSN-ONUIUJJFSA-N	480.502	3.314	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101097339	DNDJZLVTIHPRJM-FAJYDZGRSA-N	455.518	3.305	30	40	JGEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225093340	UZWSSZRIKWEFBX-UHFFFAOYSA-N	450.469	3.088	30	40	JGEB	
O=C(O)c1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(O)nc3ccccc3c2=O)c1	409359694	XKTRSWATDYWZMK-UHFFFAOYSA-N	460.402	3.170	30	40	JGEB	
C=CCNC(=O)N(CCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1	5811119	MNSIYGIZHFFCKM-DEOSSOPVSA-N	450.583	3.376	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1	8892725	XKLZONWELLJSSB-QFIPXVFZSA-N	477.473	3.252	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9215642	YLYCFBLEQHUWPY-SGWCAAJKSA-N	461.909	3.342	30	40	JGEB	
CCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31936881	UTNRNTSOUAOTMB-XAYXJRQQSA-N	455.474	3.099	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	34389193	UQJCYEUCGKPDNE-RQLGBQGVSA-N	494.544	3.121	30	40	JGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccccc1F	408534923	MXMOASRCWXMQSE-LBPRGKRZSA-N	451.195	3.032	30	40	JGEB	
COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	1531136006	KNPRRAQZFQHKQG-GATIEOLUSA-N	487.354	3.211	30	40	JGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(Br)ccc1F)C1=C(N2)c2ccccc2C1=O	987316	CDHUJSNRSVLEDV-OAHLLOKOSA-N	468.282	3.151	30	40	JGEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1	4212878	BQTXJHAJMDGOFI-NJLPOHDGSA-N	497.563	3.155	30	40	JGEB	in-man
C[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	10021677	WADCHCGDNIGWIL-OAHLLOKOSA-N	454.438	3.283	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	17179698	XDNWGVDYMSVZCD-PZJWPPBQSA-N	451.475	3.239	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	19309181	WMUPBVXWRUMGSC-SANMLTNESA-N	465.525	3.267	30	40	JGEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)cc1C	22765285	UJWCDWZVRVKAIQ-UHFFFAOYSA-N	452.540	3.069	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32507497	HPAZCQSRPRNQOC-RLKXQLGISA-N	468.959	3.332	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)n(Cc2ccccc2)c1C	72232563	DRQWHDKNTUPNKX-IBGZPJMESA-N	479.606	3.304	30	40	JGEB	
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)c1	102918809	PAVDVOYWSGCNLP-LCNAWROFSA-N	453.502	3.058	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108993355	GYDFMHJLOJQPAR-NRFANRHFSA-N	495.605	3.284	30	40	JGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC#N	409154122	FWDQTLHANZZNBW-OCKHKDLRSA-N	467.459	3.001	30	40	JGEB	
CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	9410678	MDTYKOSRVLMFFI-UHFFFAOYSA-N	461.566	3.076	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)c1	20171152	GLARYAIWGQKTDQ-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1Cl	21137319	WPKCFOKGBMAYMY-UHFFFAOYSA-N	481.983	3.246	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32507498	HPAZCQSRPRNQOC-UECIEQQWSA-N	468.959	3.332	30	40	JGEB	
CN(C)CCN(Cc1ccc(C#N)cc1)Cn1nc([C@H]2COc3ccccc3O2)n(C)c1=S	48275250	NIFBIWFOACJION-JOCHJYFZSA-N	464.595	3.357	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	100989048	ZBXHRXJJLCSLFX-HVXMNXMMSA-N	486.484	3.088	30	40	JGEB	
COc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OCC(=O)N1CCOCC1	409203138	UTQGPMRZODKJPR-VULFUBBASA-N	466.563	3.314	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409408275	XGAPFMHEAWOCMO-WDIJOQRFSA-N	477.492	3.383	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc([N+](=O)[O-])cc2)c1	409408969	SHMMAWWERYVDPX-BSWISCRUSA-N	460.490	3.381	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCc3nc(C(C)C)no3)C(=O)C[C@H]1C)C2=O	1547138620	OEHPVFROIQBWNG-VTXGUMILSA-N	489.912	3.029	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	4039421	LJPDIYPSIKDJHF-JOCHJYFZSA-N	481.549	3.123	30	40	JGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N	9439169	QLVCASLVJJZESZ-UHFFFAOYSA-N	459.491	3.247	30	40	JGEB	
CC(=O)C1=C(C)N(c2ccccc2C)C(=O)[C@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F	12463074	CROVWYYCGZSTMB-FQEVSTJZSA-N	467.469	3.066	30	40	JGEB	
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccc(C)cc3)CC2)cc1	13040484	AARULGNMMMBDDB-UHFFFAOYSA-N	468.623	3.201	30	40	JGEB	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	15609162	BUQFFZUVLIXCHQ-QGZVFWFLSA-N	468.579	3.126	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	19858555	HIBTZXAZKZYBSE-OREJSRFESA-N	481.526	3.411	30	40	JGEB	
Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCN(c2ncccc2C#N)CC1	24527800	WUFYIWYIJCOPOL-UHFFFAOYSA-N	485.573	3.332	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)n(Cc2ccc(F)cc2)c1C	32384339	KNCKLNIJPRSHKM-KRWDZBQOSA-N	476.508	3.464	30	40	JGEB	
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C	50571524	IAKKPDCZHONDAH-BGABXYSRSA-N	485.544	3.476	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)o1	102860573	SAVYPMXJICCMAN-DTHYWBCPSA-N	466.534	3.055	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)c1	102930929	MIRWMAFODXDOAO-ZHHPLPSFSA-N	477.517	3.421	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	408846274	JEDJCTPODMOUBJ-OQLLNIDSSA-N	473.254	3.275	30	40	JGEB	
COc1cc2c(cc1OC)C(=O)[C@@H](C1=C(SC(=N)N)C(=O)c3cc(OC)c(OC)cc31)C2	5834018	WDONEALTMZEBQP-CQSZACIVSA-N	454.504	3.310	30	40	JGEB	
CCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222948	XJKMAWBKUKGHRD-SZXQPVLSSA-N	456.462	3.197	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc12	9671377	MDPIBSUDKCWBFM-UHFFFAOYSA-N	450.911	3.412	30	40	JGEB	
O=C(/N=C1\c2ccccc2CN1c1ncccn1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1	12604254	JRLSXHPGNDNCOX-XAYXJRQQSA-N	479.537	3.398	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc(OC)c1OC	13568670	YBHOOQNQKPTCKR-GOEBONIOSA-N	451.475	3.445	30	40	JGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)c(C)n1	13733720	DOSXEJUHMPVMQS-QFIPXVFZSA-N	452.555	3.411	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC	13892937	AFTLPUAXAZTARF-JYRVWZFOSA-N	489.287	3.074	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)c2ccccc21	20677029	INACOJHBPMVKOT-HAWMADMCSA-N	460.486	3.214	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635301	FHBBTSLKLXNPMV-JFOZHCFESA-N	454.932	3.160	30	40	JGEB	
C=CCOc1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	36702538	SMIIJBJAXBEUNR-UHFFFAOYSA-N	492.557	3.494	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	100918808	NKJIOUYWSSXEBU-DCKJRJMFSA-N	453.542	3.091	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)cc2Br)C1=O	409084560	WUFWMBXKQGJRTE-ZSOIEALJSA-N	470.341	3.424	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409404104	BZEQGTOEWLUFAB-HZVDNRATSA-N	462.418	3.223	30	40	JGEB	
COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	9443395	OEEBXBDVQLABIC-OUKQBFOZSA-N	485.562	3.141	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)cc1	12507998	SSBNJWYVRMYZGO-UHFFFAOYSA-N	466.588	3.379	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2OCC(=O)O)cc1OC	18198019	YYSYDGSLQAEMGC-OWJWWREXSA-N	476.489	3.174	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	18199115	RFULUDOVARLGIV-ZSEKCTLFSA-N	462.466	3.201	30	40	JGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccccc1SCC(=O)NC1CC1	25779388	GWRQNBAQYRUQGR-UHFFFAOYSA-N	459.549	3.106	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32639196	RKZQHZHJAAJKGD-MRFKTNQMSA-N	486.493	3.266	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	100446541	QQHWEGIBBABYAI-SOIUSXPSSA-N	489.528	3.433	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	102515112	WZXHXQOSICZZPN-AYWGPLOBSA-N	468.550	3.481	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	102874710	UMQPHUIDFWZNKS-PGVNHDJNSA-N	477.521	3.233	30	40	JGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225641260	UOCOPFVSQSFKGJ-MIZPHKNDSA-N	459.520	3.126	30	40	JGEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Br	409085058	RELMYDDZOZVZOH-PTNGSMBKSA-N	464.337	3.419	30	40	JGEB	
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccccc4F)s3)c(=O)n2c1	2214945	UEKJEVTUUMGJAO-UHFFFAOYSA-N	476.518	3.462	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8859281	PUMKWJWLTGGGLW-DEOSSOPVSA-N	478.545	3.171	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1)c1ccccc1	8951697	URLRWPSBCITEQC-LICJXQRASA-N	457.580	3.341	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	9245837	CIRKNLQXRRHMNC-XMMPIXPASA-N	479.577	3.417	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)n(-c2cccc(F)c2)c1C	9871229	PXLKXCUZFBMHIS-QGZVFWFLSA-N	455.519	3.001	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1	13127323	XZRLASJTJIYONC-AREMUKBSSA-N	464.518	3.221	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1	13508033	KQOXRENXAKTVLY-XMMPIXPASA-N	483.565	3.231	30	40	JGEB	
O=C(CNC(c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	14139583	KIKJJAGXWXOIPF-UHFFFAOYSA-N	462.575	3.475	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ncc(Cl)c(Cl)c2Cl)CC1	15759940	MVUCMXJGXLCKBW-UHFFFAOYSA-N	459.742	3.060	30	40	JGEB	
COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1OC	17246023	FDHLLRJULVNNCY-OEAKJJBVSA-N	488.591	3.294	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1	23983126	DCRVVRNJWQWWGD-UHFFFAOYSA-N	497.627	3.091	30	40	JGEB	
COc1c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)cc2c(c1OC)OCO2	96335797	VTRZLICDTQOOBB-SFHVURJKSA-N	486.546	3.168	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306512	QICPODUSQYLBAX-SCQYRGFBSA-N	450.969	3.016	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN1CCOCC1	102891133	WIYZDPBGRISWMD-SBXHHDGASA-N	480.561	3.236	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102925973	MPXLMQZVTNGRQF-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
N/N=C(\C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21	104291082	KMBSUMWQGOTQHW-CVNAMHLESA-N	479.876	3.415	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	408595424	IRLMOKMBSYMDDK-FQEVSTJZSA-N	499.568	3.114	30	40	JGEB	
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407553	UNPVZNDTRQGNIE-HTJBVVOSSA-N	481.730	3.184	30	40	JGEB	
COC(=O)[C@@]12Nc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccc(OC)cc1	1811450	STFHTZOUIOKZJW-AREMUKBSSA-N	455.470	3.429	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)NC1=S	2276812	NMPBMXZAVCSFIX-MOSHPQCFSA-N	465.531	3.045	30	40	JGEB	
CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(Br)=C(Br)C1=O	8757375	ZGLZGWMSBVKJEB-MHWRWJLKSA-N	464.091	3.255	30	40	JGEB	
C[C@H](O)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	8789053	PFYUSWKCIDXZRV-NXUDRRGMSA-N	489.609	3.161	30	40	JGEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	9241381	VGESYXHFNDSSJZ-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556800	FOPKQUUKZXRKQM-QYBDOPJKSA-N	462.477	3.270	30	40	JGEB	
CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1	12560458	OBSZEPCVOAAJMT-IWIPYMOSSA-N	455.883	3.172	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1OC	16946148	HCFQANOUNFNAJJ-DEOSSOPVSA-N	490.560	3.338	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	43732388	DVSBXIZGXWTVRL-NLSFWIRASA-N	485.034	3.421	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102733735	QOVASNGETXUNTC-GROYHEBESA-N	452.448	3.390	30	40	JGEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	1531128548	YAXCYCGINVYUJZ-GATIEOLUSA-N	487.354	3.211	30	40	JGEB	
COc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O	13126635	CDAUXBBNVCXWHV-WSDLNYQXSA-N	486.462	3.254	30	40	JGEB	
CCOc1ccc2nc(NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1	19519962	PEUYYRDOXVDVPZ-UHFFFAOYSA-N	450.495	3.373	30	40	JGEB	
Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1	67240863	PABGUKOGSMOLHP-FYYLOGMGSA-N	498.674	3.064	30	40	JGEB	
CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409151584	HVQDKVIXCJMQHQ-NMSSZPRHSA-N	452.492	3.301	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	9186042	XKGUXPSFRJJMTR-HAVVHWLPSA-N	475.571	3.298	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)c1	9235702	MQCLBCAIJXPJAT-JOCHJYFZSA-N	478.549	3.108	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@]12C(=O)N(C)c1ccccc12	9427107	RKSGSMOIODRBQV-WZQKQDCOSA-N	462.477	3.204	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	10336784	VDCVBIDORXCACP-CQSZACIVSA-N	465.959	3.058	30	40	JGEB	
Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nnc1-c1ccccc1	13147196	ZLAJXGKFGLAOHR-UHFFFAOYSA-N	498.634	3.464	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	16734861	FSVYNHNJRVGBTR-JOCHJYFZSA-N	464.518	3.178	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC	18198620	JQGLUZWKGPWUNU-JCQPUDPBSA-N	491.460	3.348	30	40	JGEB	
O=S(=O)(c1ccc(F)c(F)c1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	21704446	SFKCFIAWRSDESL-UHFFFAOYSA-N	479.534	3.078	30	40	JGEB	
N#Cc1ccc(CN2CCCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)cc1	23353337	JWIPPWCFRNPAJM-UHFFFAOYSA-N	462.413	3.302	30	40	JGEB	
COCc1cc(C)n(CC(=O)Nc2c(C)cc(I)cc2C)c(=O)c1C#N	408599705	JJVREFGEZYRCMF-UHFFFAOYSA-N	465.291	3.035	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC	409129808	KUFDMKSJWLGESC-CPNJWEJPSA-N	478.501	3.167	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C	409353913	UORMWNXSVWCICI-UHFFFAOYSA-N	451.479	3.052	30	40	JGEB	
CCOc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3CCCOC)c1ccccc1C2=O	3646408	RUUKEBDAZYJHHO-LJQANCHMSA-N	459.502	3.137	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc1	9008293	IKCZKZYZBFQRPZ-JBCNATCCSA-N	478.501	3.211	30	40	JGEB	
COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc2c1	9941814	XBURJAQVTMTRPX-UHFFFAOYSA-N	463.559	3.437	30	40	JGEB	
COc1ccc(NC(=O)CSc2nc(N3CCCC3)c3c(c2C#N)CCN(C)C3)c(OC)c1	20648584	QJNLWEAWGHQJDI-UHFFFAOYSA-N	467.595	3.289	30	40	JGEB	
Cc1ccc(NS(=O)(=O)c2ccc(C)c(N/C(S)=N\CCN3CCOCC3)c2)c(C)c1	23408843	UNRMXTVKKOQBMI-UHFFFAOYSA-N	462.641	3.443	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	103982623	TXBKYOYJBKQHNY-MOBKVPTQSA-N	454.523	3.004	30	40	JGEB	
CCOC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408744073	YOXCXEQASZVVGX-RSFOSLOZSA-N	474.336	3.392	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(I)c(OCC(=O)O)c(OC)c1	408904342	IBEWCAJQZXGIDN-UWVJOHFNSA-N	486.218	3.431	30	40	JGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409038471	PAZOAMQTSHBWHL-LHBRDVBXSA-N	460.555	3.363	30	40	JGEB	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCC#N)c(OC)c1	409051763	BQOPRSXFEVECJF-BOPFTXTBSA-N	471.922	3.399	30	40	JGEB	
O=[N+]([O-])c1ccc(S(=O)(=O)OCc2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1	1728597	LKHOJUPKPMALKO-UHFFFAOYSA-N	494.459	3.176	30	40	JGEB	biogenic
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	1876555	OQHKZTVQVRYQIM-FOKLQQMPSA-N	465.516	3.354	30	40	JGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12	9665580	IDYUEGSERZISTP-UHFFFAOYSA-N	474.498	3.435	30	40	JGEB	
N#Cc1c2n(c(=O)n(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)c1=O)CCCCC2	12978126	NATHHUWYVKNATB-OAQYLSRUSA-N	491.935	3.232	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1OC	19938580	PEYHAZOQTZUSHM-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147511	HBMQXAGSUVTHPZ-MUUNZHRXSA-N	489.572	3.302	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCCN(C)C)c1	102749426	QYMDUYYTYPWUKQ-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)NC1=S	408903668	VWFMCVUNSHDWCR-LDADJPATSA-N	467.503	3.385	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OCC	409053254	BMINETYUARUCKH-RVDMUPIBSA-N	467.284	3.371	30	40	JGEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	409226783	WXIPSZRAGDCRTB-UHFFFAOYSA-N	489.366	3.365	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9239795	QHGLAUPAWFPWCE-HOGKFDNTSA-N	486.590	3.299	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2cccs2)cc1OC	18200564	CXEAITITJDVVEN-CWTRNNRKSA-N	451.504	3.100	30	40	JGEB	
CC[C@H](C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)n1nnc(-c2ccc(Cl)cc2)n1	35361593	SGZTWJFGJUXQRX-GOSISDBHSA-N	487.973	3.054	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102495670	XYXCWESHUAINND-ZHHPLPSFSA-N	495.532	3.138	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC	102730110	AJACRORCVOOBHM-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	226694116	QSVQWKASDIVOJM-AAJHTXGRSA-N	454.118	3.448	30	40	JGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252515350	IWFVQXWWBOOCAM-WOIUINJBSA-N	479.938	3.471	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1	409409421	VEGDCJYOOGHHFT-PCNTZYQVSA-N	493.491	3.001	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9240141	ROANBXKGUDRDOW-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
CCOc1ccc(/N=C2\SC[C@H](C)N2C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	9661951	YYGQBUWZNSGGBP-TZFALNRWSA-N	489.619	3.371	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1	14067321	INOQCZSRICSUDL-QGZVFWFLSA-N	455.536	3.225	30	40	JGEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20290577	HIILHQMBVJTNHA-RUZDIDTESA-N	492.572	3.492	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	20358284	VBCMSKHMDHDWJH-QHCPKHFHSA-N	496.560	3.417	30	40	JGEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	67207064	KPLQPVVDBLCXLY-NRFANRHFSA-N	475.501	3.211	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102623425	OVTKHIAKZKODSZ-SBXHHDGASA-N	498.551	3.375	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	102926888	PLQPIKGNRUWLBS-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1	409334992	MZOGBAHAXLJWTN-ZMFRSBBQSA-N	482.472	3.394	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3	2394746	XAGMGFTWTYBBMJ-UHFFFAOYSA-N	454.577	3.353	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12	3420441	VHLPBQCFHLFKOZ-GCJKJVERSA-N	473.913	3.423	30	40	JGEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1C#N	10800900	NVYLYEMFSMTARK-SFHVURJKSA-N	482.537	3.336	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC	20219332	TUPHQQMJMNZALJ-QHCPKHFHSA-N	482.533	3.005	30	40	JGEB	
Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccc(F)cc3)CC2)no1	23248948	WOZYQPNLHQCQLW-UHFFFAOYSA-N	464.545	3.217	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1	35392766	MLAMJIZPOQBSRQ-UHFFFAOYSA-N	476.558	3.296	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102643904	WINTZLVORRSWAM-FIMCBBJJSA-N	478.545	3.170	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102864656	HTKKIMJHWVYYKI-ZTIZWFJRSA-N	451.475	3.083	30	40	JGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	197497039	ZADQLFNFSDIHHN-OAHLLOKOSA-N	472.339	3.122	30	40	JGEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br	408566391	FOCHQLITHKOQBD-JDPKWCEZSA-N	456.296	3.029	30	40	JGEB	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC	409060042	RSFYOJGSNCYTTD-UYRXBGFRSA-N	468.531	3.416	30	40	JGEB	
CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)[C@H](C(C)C)S3)c2)cc1	9090631	PVGJWYJOGNTYOF-MEGCXXLRSA-N	461.565	3.431	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1	13127248	ZSFNZWLBWIWGQV-JOCHJYFZSA-N	454.523	3.330	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2C(=O)O)cc(OC)c1OC	18198269	SGCLWZXUMJLFLQ-WHEQGISXSA-N	476.489	3.418	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1	20347438	YUWBAEWDNPGPPB-OAQYLSRUSA-N	491.613	3.112	30	40	JGEB	
Brc1cccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1	30295891	WLEFDKLPCGNHHN-FMCGGJTJSA-N	498.341	3.389	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102926032	CUWTVANAYYRDBE-IAMBOQNYSA-N	462.550	3.333	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102931191	XPXSMHCOMBKKBA-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218185604	IWFVQXWWBOOCAM-XQBPLPMBSA-N	479.938	3.471	30	40	JGEB	
Cc1cccc(NC(=O)COc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)cc2)c1	409008580	YFVCYQRMWOFKLP-VYYCAZPPSA-N	464.501	3.224	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	409044409	BYFURVXHPUHDNF-CXUHLZMHSA-N	468.325	3.459	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1	9291574	FXOMQYYLBOAIJY-QSGNISDGSA-N	481.577	3.288	30	40	JGEB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9494835	PAVVWJLFNWAMEF-UHFFFAOYSA-N	491.617	3.137	30	40	JGEB	
Cc1sc2ncn(CC(=O)NCCC/C(=N/O)c3ccc4c(c3)OCCCO4)c(=O)c2c1C	9515600	CJRQILWYCUHJIM-ONUIUJJFSA-N	470.551	3.011	30	40	JGEB	
C=CCn1c(=O)/c(=C/c2c(F)cccc2F)s/c1=C(C#N)/C(O)=N/c1ccc(C(=O)OCC)cc1	33632091	GGBPRUDHLKAFKL-CYMCLJIGSA-N	495.507	3.342	30	40	JGEB	
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	57061421	MSKCOSNECMKNJB-LJQANCHMSA-N	471.517	3.017	30	40	JGEB	aggregator
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c1	59418560	PKTTYIRRDVBNRZ-LHBRDVBXSA-N	460.555	3.363	30	40	JGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1	100914941	GLVXBVCWWLYFCK-SESVDKBCSA-N	459.433	3.386	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1	408845886	MBOIATLVGQEPOB-ODFZLOHPSA-N	460.555	3.363	30	40	JGEB	
C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCC(=O)O	409014660	XWOXZYNOFSYWJH-HNEYUBDGSA-N	463.508	3.265	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409351851	XBBLENXEMFIHDZ-UHFFFAOYSA-N	458.474	3.319	30	40	JGEB	
N#Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)n(CCc3ccccc3)c2nc1C#N	1320774	MOKFUDLVPGFLJD-UHFFFAOYSA-N	462.922	3.486	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC	18199027	CEQINVCBVZGWHA-IQMFZBJNSA-N	477.521	3.310	30	40	JGEB	
Cc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1S(=O)(=O)N1CCCCC1	32932318	SVMJFOOFMQTLRK-UHFFFAOYSA-N	470.580	3.068	30	40	JGEB	
C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)/C=C\[C@@H](O)CCC[C@@H](C)C/C=C\[C@@H]3[C@H]1O	76945157	GBOGMAARMMDZGR-MMDTZCMUSA-N	479.617	3.492	30	40	JGEB	in-vitro
CCOC(=O)/C(C(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)=C(\C)N	100159156	PKTYXPGOHXWKAM-RCCKNPSSSA-N	481.534	3.223	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101300031	FLCSWXISKYBUEA-FZVFMAQTSA-N	464.012	3.250	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)o1	102860564	SAVYPMXJICCMAN-JOEKOPGZSA-N	466.534	3.055	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1	409347485	PXKCMPHTHJBOEB-OAHLLOKOSA-N	465.535	3.384	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cccnc1)C2=O	524729894	NJQXSPBGOOZTJA-SINSKDIDSA-N	468.893	3.233	30	40	JGEB	biogenic
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1099077	KQVJYYZLSDFXKS-OFNKIYASSA-N	496.585	3.228	30	40	JGEB	
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	1900874	LTSAKGLJXACOCJ-KBKYJPHKSA-N	458.503	3.452	30	40	JGEB	
CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC	2807752	BWAKQOVJGNOQGW-WOJGMQOQSA-N	460.293	3.011	30	40	JGEB	
CCCCOc1ccc(NC(=O)/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1	8951844	NWVCXWGXWLWJIN-HEMYWOPUSA-N	473.533	3.067	30	40	JGEB	biogenic
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc([N+](=O)[O-])c2)s1	9330109	QZRBEERQGPBKGB-GOSISDBHSA-N	480.458	3.309	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	20292217	KIEYXXMQBYHFQB-JOCHJYFZSA-N	452.507	3.084	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccccc1OC	20310120	RGXURLCQRULGOP-QFIPXVFZSA-N	454.523	3.330	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310308	DRQIXDLZGBZYLF-QFIPXVFZSA-N	454.523	3.330	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312692	TUYODKAIGFZVFO-PPFPCCQSSA-N	480.995	3.201	30	40	JGEB	
COC(=O)/C(C(=O)[C@H](N)CO)=C(/O)[C@]1(C)[C@H](/C=C/C=C/C[C@H](C)O)C(C)=C[C@@H]2C[C@@H](C)CC[C@H]21	952844726	PZBMKJNJSUCGAK-GPTJNSNCSA-N	475.626	3.378	30	40	JGEB	biogenic,in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	4789339	AVOLXWSXHSTXCX-UQIDSAAFSA-N	486.521	3.176	30	40	JGEB	
COc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)c1	8951713	ANSHOUYQJKTYGV-RPBGBGCUSA-N	471.513	3.188	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(C[C@@H]2CCCO2)c1C	9253612	HHGIYQUJVNNMPH-FQEVSTJZSA-N	476.581	3.074	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]23)cc1OC	9286683	ODXRMYXJGOGYEL-UYPQCDRRSA-N	473.610	3.415	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1	12770584	REBWUDINOBHNKK-UHFFFAOYSA-N	451.529	3.398	30	40	JGEB	
C=CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1C(F)(F)F	13134146	BGZXQBGGOWTZLE-UHFFFAOYSA-N	456.442	3.292	30	40	JGEB	
CCOC(=O)N1C/C(=C/c2ccc(OCC(=O)O)cc2)C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)C1	16407442	DWKAPQPMGKQPRO-UHWBUFEVSA-N	495.484	3.122	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	34389194	UQJCYEUCGKPDNE-FJWZAKCXSA-N	494.544	3.121	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	100964196	WGIQISQHERVKJH-WOKXFPNESA-N	492.572	3.404	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl	102857526	RKXSNNTVDKTWCO-NHFXJNLRSA-N	474.941	3.349	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC	102897110	PBJQDSWLIFVCTQ-SBXHHDGASA-N	496.560	3.239	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC#N	408782042	GSCXCCRDKSRGMY-OQLLNIDSSA-N	470.279	3.335	30	40	JGEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC(=O)Nc2ccccc2)c1	409364024	VJWJMPMONLSFCH-UHFFFAOYSA-N	457.490	3.068	30	40	JGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O	409408723	ZFCDKALHSXFDRY-UHFFFAOYSA-N	459.458	3.426	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	8744100	VZDPTKWDMRLUSL-MRJHHRETSA-N	454.523	3.086	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c([N+](=O)[O-])c1	12585741	NUHULQOJWZUQCP-VXLYETTFSA-N	471.879	3.339	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	13427520	UQDCTCSRJNWLPG-XMMPIXPASA-N	496.560	3.018	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)ccc2O1	24146837	RYEFXAUORFLGBZ-MHECFPHRSA-N	462.546	3.311	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	35898295	LMUCNWJGKZINKC-KAWZKRMWSA-N	455.507	3.370	30	40	JGEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	89453907	APWOZWSREWNNIZ-UHFFFAOYSA-N	458.609	3.287	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)cc1OC	96335852	MBVYQVLSNZXCBF-ZHRRBRCNSA-N	467.474	3.190	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313488	XNOLVCAAKMVUML-QNWGQDPCSA-N	450.969	3.193	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101928211	ZMLVUHQJOAEWGD-MRJHHRETSA-N	453.495	3.365	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1)[C@@H]1C[C@@H]31	408871378	YOXXVHHPQYLVPN-XQLQCCRHSA-N	466.129	3.304	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	409140068	CQADFANNTCOTFL-UHFFFAOYSA-N	479.558	3.445	30	40	JGEB	
COc1ccc(Br)cc1/C=c1\sc(=C(C#N)C#N)n(-c2ccccc2C)c1=O	3362063	OGLYIMNFQDQUCU-GRSHGNNSSA-N	452.333	3.005	30	40	JGEB	
CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	9309977	AHHAHKCZMSFQMX-PTGBLXJZSA-N	456.484	3.480	30	40	JGEB	
COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2ccc3c(c2)CCC3)cc(C#N)c1=O	9789389	PFFMTXQQEXYRST-UHFFFAOYSA-N	489.503	3.243	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1	20150048	NZHRHYFNTLPTOL-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	22133031	IPURPAKQHJQIJI-QCSDQTOZSA-N	461.609	3.408	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)ccc2O1	24146843	RYEFXAUORFLGBZ-KOSHJBKYSA-N	462.546	3.311	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1OC	32507299	DBQWAPZYKRQMHR-XIRWQIPHSA-N	498.985	3.340	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	101287128	YAJHFPAULAOYKY-ZHHPLPSFSA-N	466.534	3.252	30	40	JGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	408817551	VUOBMXXWMREEGH-QGOAFFKASA-N	450.447	3.103	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409362778	GPVFEDNLFMRNPH-UHFFFAOYSA-N	461.390	3.380	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c1	8858542	BDQLRQIOYJBBFD-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	9275029	IKRZWTYMLJPAPT-COUQNMRISA-N	474.561	3.013	30	40	JGEB	
COc1ccc2[nH]c(C)c(CC/N=C(/c3ccc(F)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	16957054	FKWSKJXGVBCFJG-QYQHSDTDSA-N	464.497	3.322	30	40	JGEB	
COc1ccc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C	26254997	HUEHGLUPXSRBGW-PWSUYJOCSA-N	461.466	3.325	30	40	JGEB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCC3)C1=O	32764955	JQPFVKMTMMHOTM-XMMPIXPASA-N	480.546	3.066	30	40	JGEB	
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	70701103	UTEUPAXBGATIDW-OUJCVDJASA-N	482.577	3.293	30	40	JGEB	biogenic
O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc21	100288918	ZXRDPRZWDNMVAH-HIXSDJFHSA-N	470.503	3.062	30	40	JGEB	
CCOCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)S/C1=N/c1ccccc1	408930639	ZXNQGBNESXMRMU-QJYUKRAPSA-N	455.536	3.200	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	409053109	XKMMHBSWIQBZAF-BOPFTXTBSA-N	484.486	3.479	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	8926901	QRUQAGKIQBTHDS-QHCPKHFHSA-N	466.534	3.010	30	40	JGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1	9231922	JVFYNMABYOQNSC-OAHLLOKOSA-N	461.440	3.378	30	40	JGEB	
Cc1cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N	9511902	JDLAVRMBTMDWOC-UHFFFAOYSA-N	459.531	3.337	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13041526	QEVSHPPIKOTDGK-SFEXGQDGSA-N	481.393	3.373	30	40	JGEB	
CN(CCC#N)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1	13057306	ZEPGWZWIKBRRBO-UHFFFAOYSA-N	495.630	3.488	30	40	JGEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)ccc1OCC(=O)O	13096279	QAHFYBGQHSQAOL-YCRREMRBSA-N	473.547	3.475	30	40	JGEB	
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)ccc1O	13805116	CNZMEIRVOXDJID-CRUCUMJDSA-N	466.441	3.370	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c(C)c1	17138281	JTOCKPMTIWPQRR-XMMPIXPASA-N	480.561	3.313	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1	20082514	YVMREHMPJMCRDU-HXUWFJFHSA-N	470.434	3.055	30	40	JGEB	
COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21	100721684	JFFOWURHYJMMST-UHFFFAOYSA-N	496.475	3.472	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CC[C@@H](C(C)(C)O)[C@@]2(C)CCC(=O)O)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	253373625	JNZBACSLMIGXCA-VUHKEKDJSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
CCN1C(=O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409174550	NKBUCAJPDAHYDG-KJPCCVEBSA-N	467.547	3.497	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8857691	SKWFWPULUQQNGX-DEOSSOPVSA-N	480.561	3.313	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1	8858433	CFOGWJWXFVKBQX-JOCHJYFZSA-N	454.523	3.369	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cnn1-c1ccccc1	8934771	IYWBEEAREJLXNN-VWLOTQADSA-N	486.572	3.481	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	9086221	UQDCTCSRJNWLPG-DEOSSOPVSA-N	496.560	3.018	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1	9123254	BGWXFAYGOIPNGO-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	9354011	FJEJRTYTDBZEQD-QRQCRPRQSA-N	465.502	3.411	30	40	JGEB	biogenic
CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1cc(OC)ccc1OC)C2=O)C(=O)O	12889369	RVHJJOUIUPKJBR-WMGQJWQZSA-N	469.490	3.314	30	40	JGEB	biogenic
Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	24756470	DOVSMAADBGVFMN-UHFFFAOYSA-N	454.939	3.215	30	40	JGEB	
O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Br)N1CCOCC1	33600728	QEPZTNXYRJGADU-CIAFOILYSA-N	463.288	3.041	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	35465707	JNZBACSLMIGXCA-YEZSEEEJSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(C#Cc3ccccn3)c1)n2C	40051065	MDTGNZVZQGSTDI-UHFFFAOYSA-N	487.585	3.190	30	40	JGEB	
COc1cc(C#N)cc(NC(=O)c2ccc3c(c2)OCO3)c1OC(=O)c1ccc2c(c1)OCO2	85412477	DQPMJUYJYKQTGE-UHFFFAOYSA-N	460.398	3.496	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21	101097367	YLYCFBLEQHUWPY-HFTWOUSFSA-N	461.909	3.342	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)ccc1O	409336609	QIQWWEZOZOHAPO-YMFQVDJJSA-N	466.584	3.294	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	409358934	MXANZTCZUNJXNN-UHFFFAOYSA-N	466.523	3.342	30	40	JGEB	
NC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	1531383787	BHFMCSTWRZMQBJ-RPPGKUMJSA-N	477.864	3.371	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)nnc12	3286131	UYTLTELTQHEOAN-UHFFFAOYSA-N	494.602	3.000	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)c(OC)c1	4787696	CTIRFMRWNXVNFA-DRWCTHJISA-N	487.549	3.277	30	40	JGEB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCCC3)ccc21	8964111	RGNHAXQTSFNGOY-JOCHJYFZSA-N	451.958	3.096	30	40	JGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O	15222581	DBYUWAYLGQUVHD-VXLYETTFSA-N	464.518	3.465	30	40	JGEB	
C=C1C(=O)[C@@]23[C@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(O)[C@@H]3OC(C)(C)O4	16918686	BJSFYXGNTILBOB-CVXVEBGASA-N	490.593	3.092	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	17207368	CTBPRHSKPWMPRH-OAQYLSRUSA-N	493.497	3.334	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1	20082988	HNHNPZVHCRSIBZ-HXUWFJFHSA-N	487.350	3.065	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1	22748776	ISXQVOGJKGMCOL-FVIVVMBBSA-N	490.581	3.372	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313494	XNOLVCAAKMVUML-UGJKGHESSA-N	450.969	3.193	30	40	JGEB	
COC(=O)COc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC	408912492	HEMULSVJRZFTOF-UHFFFAOYSA-N	478.238	3.314	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	409326166	HOPIKJJDPQLGFF-CYBMUJFWSA-N	457.328	3.419	30	40	JGEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	3209597	RTOWIYBSIIWGCD-UHFFFAOYSA-N	491.635	3.424	30	40	JGEB	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)NO	3871647	XFILPEOLDIKJHX-OTWHNJEPSA-N	477.652	3.098	30	40	JGEB	in-vivo
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1OCc1ccc(Br)cc1	9762530	RTVWIGDCHGSSQE-KQFRHJRUSA-N	492.351	3.433	30	40	JGEB	
C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC	17907480	NJJWAGWPISFALA-UHFFFAOYSA-N	456.973	3.122	30	40	JGEB	
Cc1ccc(OCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cs2)cc1	18039286	OHYJYMKHMRNKHA-UHFFFAOYSA-N	482.587	3.049	30	40	JGEB	
C=C1CO[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1	98088070	BLYNQWCAFUPIDB-QSEAXJEQSA-N	468.509	3.241	30	40	JGEB	in-vitro
CCc1ccc(N2C(=O)C[C@H](C(C#N)(C#N)[C@H]3CC(=O)N(c4ccc(CC)cc4)C3=O)C2=O)cc1	100839847	GSJXODUWMGJGDT-VXKWHMMOSA-N	468.513	3.304	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	102712740	FVVZQQVDUYESII-MRJHHRETSA-N	454.523	3.086	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102879664	GDKKUGCZXGIIOP-ZHHPLPSFSA-N	495.532	3.056	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC(=O)O	111499417	AVGNJSUAGRAFHV-YBFXNURJSA-N	464.474	3.170	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC#N	408854484	GNSBKXXLXZQNBT-WOJGMQOQSA-N	475.457	3.111	30	40	JGEB	
CS(=O)(=O)Nc1ccc2c(c1)[C@@H](O)CC1(CCN([C@H]3CCc4cc(C#N)ccc4C3)CC1)O2	6013390	NIYGLRKUBPNXQS-GMAHTHKFSA-N	467.591	3.138	30	40	JGEB	in-vivo
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	8827261	YCAYAXYXIZKHGE-QHCPKHFHSA-N	474.561	3.252	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc2ccccc2o1	8835270	MEHMVWLWEMQYEL-JOCHJYFZSA-N	450.466	3.482	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1	9288067	KJAQATKOHMXRDQ-LIJORCRASA-N	469.519	3.240	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)nnc1-c1occc1C	13132094	RITBJXIQCSOADM-UHFFFAOYSA-N	475.596	3.322	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1	13165169	GGLZHYONLZEWIB-DEOSSOPVSA-N	478.549	3.384	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506790	SCIVFVAONKORJF-RQIDFLJBSA-N	495.420	3.302	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1	36127437	HIFAVEAAKGZBKC-PHJXOXRPSA-N	466.584	3.425	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)c1C	102500691	WQHUFWMJOKUODS-HFEWCJDKSA-N	492.532	3.135	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cc2ccccc2o1	102648777	HTUWFWCFBFBIJG-HOGKFDNTSA-N	477.473	3.095	30	40	JGEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102652822	AIDIZAMGQLJBRF-NXLSWJSLSA-N	488.544	3.232	30	40	JGEB	
CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)N1CC	408904126	FDJNIHTTYDPEHY-HEOMYIDWSA-N	490.319	3.075	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1OC	409349235	VMICPWIBOAQWEP-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
Cc1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1C	2309158	KZXNUHRCXZTEFW-UHFFFAOYSA-O	453.927	3.471	30	40	JGEB	
COc1cccc(/C=N/CCNC(=O)c2cc3n(n2)[C@H](C(F)(F)C(F)(F)F)C[C@H](C)N3)c1O	2733183	UMSIYEGNQKVJPC-NRLMEDFYSA-N	475.418	3.389	30	40	JGEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c(OC)c1	6924523	OTXUPKIMKQZJHP-ZVHZXABRSA-N	453.478	3.054	30	40	JGEB	
C=CCOc1ccccc1CN(C(=O)Cn1nnc2ccccc2c1=O)c1ccc2c(c1)OCCO2	9244626	DVLMDIHHAZCVKE-UHFFFAOYSA-N	484.512	3.361	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c1OC	9270724	JPEKRPZFFWUSGZ-MRJHHRETSA-N	450.491	3.433	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20310195	KKSPZTRXTGUBKQ-QFIPXVFZSA-N	454.523	3.330	30	40	JGEB	
N#Cc1cccc(NC(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c1	22785665	QANMACBKUCZSQF-UHFFFAOYSA-N	490.614	3.341	30	40	JGEB	
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1	33497994	KFDCSYCGNVKFRZ-AFEQLLIESA-N	497.554	3.312	30	40	JGEB	
Ic1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1	34853340	DQPYJDSVSPGBEA-MOSHPQCFSA-N	481.342	3.496	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	35898293	LMUCNWJGKZINKC-RQPRICHHSA-N	455.507	3.370	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc3c(cc21)OCO3	101035421	UNRSYUCTEBVWFY-FCQUAONHSA-N	473.576	3.389	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	101294113	YXMOFINIPASTGC-IUKMQXEJSA-N	492.572	3.404	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101300042	CPOHNVIKXJRJGY-FZVFMAQTSA-N	464.012	3.250	30	40	JGEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1	408783597	NIVUSVYARYCQPA-YSURURNPSA-N	495.344	3.239	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cnn1-c1ccccc1	8934777	SNBOXQUNLIZNHS-HSZRJFAPSA-N	476.533	3.074	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222939	ROQQUOSMQLVHBU-SGWCAAJKSA-N	461.909	3.342	30	40	JGEB	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	9263847	LIVLHBWERJXJRA-UHFFFAOYSA-N	478.578	3.273	30	40	JGEB	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]	9335519	UQUMYGUVSPODPN-UHFFFAOYSA-N	482.434	3.072	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557244	ADXXYUMJXRCRDL-OQRWROFFSA-N	476.529	3.146	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1ccoc1C	12802390	UDHDGJUWVWAUDG-UHFFFAOYSA-N	467.595	3.348	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccccc3F)CC2)n(C[C@H]2CCCO2)c1C	22804937	CICAXQPAJREQFG-OAQYLSRUSA-N	453.562	3.051	30	40	JGEB	
Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c4c(n3C[C@H]3CCCO3)CCCC4)nc2n1	33143604	XRBJGDJVFURTEJ-MRXNPFEDSA-N	465.583	3.203	30	40	JGEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	49590102	OPZPMKJEKPYPNL-RUZDIDTESA-N	496.633	3.283	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1	102498879	RRXWNTJFDBYUDZ-MOBKVPTQSA-N	495.532	3.093	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)cc1OC	102878314	SLPYZUQOTWFPRK-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	107638393	JEFDPMIJYCOZKE-CQSZACIVSA-N	472.596	3.459	30	40	JGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118929595	HKQBMMXSLNBLTI-AESKWFBNSA-N	494.617	3.024	30	40	JGEB	
Cc1ccccc1NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O	409353224	ZFIPTYUYORGSSO-UHFFFAOYSA-N	473.445	3.218	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCc3ccccc3)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	1300935	SOLHTUDQKBEHID-HHHXNRCGSA-N	474.513	3.238	30	40	JGEB	
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2	8868871	CGISLAWXNYSJGQ-UHFFFAOYSA-N	462.281	3.450	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC	9403463	XPUQSYWNXYKCKO-NXLSWJSLSA-N	496.560	3.239	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557154	MDNNAQIPQOVBJI-WGDIFIGCSA-N	464.493	3.412	30	40	JGEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1	12609198	UGLSWLNGIDJYHI-UHFFFAOYSA-N	498.552	3.047	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1	16736916	XTDHSKJJKVAFSV-ZEWVGQQJSA-N	462.546	3.395	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)c(C)c1	17196143	FWMAFBRENWAKBP-HSZRJFAPSA-N	466.534	3.010	30	40	JGEB	
CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1OCC(=O)O	20763398	AYYDVULVSCQSKB-UFFVCSGVSA-N	484.290	3.286	30	40	JGEB	
COc1cc(OC)cc(C(=O)N2CCN(C/C(O)=N/c3nnc(-c4ccccc4)s3)CC2)c1	21704428	LQIOEHVSSQASNN-UHFFFAOYSA-N	467.551	3.268	30	40	JGEB	
CSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)c1cnn(C)c1)=C(C(F)(F)F)N2	22575196	JQTBYRZQAWRQGW-CYBMUJFWSA-N	465.417	3.356	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1OC	32503772	LJTLLLMTNVCMBM-LBINKXCOSA-N	495.022	3.197	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32508113	AKOOENCEJDPMFO-NZEUXEMISA-N	450.969	3.193	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2cn3ccccc3c2C#N)c1	32898862	MFALYMCJZHXULK-UHFFFAOYSA-N	466.563	3.409	30	40	JGEB	
C=CCNc1nc(CSc2nc3ccccc3c(=O)n2CC(=O)OC)c(C(=O)OCC)s1	36612128	OLFTZMFCVXZUCY-UHFFFAOYSA-N	474.564	3.093	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101314010	BSSNBWNOUCYLHJ-NXLSWJSLSA-N	462.546	3.395	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	102695315	KWEILDRTJVPWSP-HOGKFDNTSA-N	485.533	3.488	30	40	JGEB	
CCOC(=O)N1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(C)cc2)CC1	103745635	PUKUODWDXGGRLN-QQTULTPQSA-N	483.546	3.022	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	137473620	RKGTTWCPKNBJOY-ONTRVFCTSA-N	486.521	3.096	30	40	JGEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409361162	QLWFPISXSCFVEQ-SNVBAGLBSA-N	480.702	3.341	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2364403	WCJAZASVYGUOJY-CVGPFBNFSA-N	492.528	3.029	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1	9506779	XCMABUKUNCTBOP-IBGZPJMESA-N	452.492	3.436	30	40	JGEB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1OC	13164612	NRQHFQDIKRZYIY-IBGZPJMESA-N	477.546	3.188	30	40	JGEB	
C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc(OC)c1OC	14113538	FFJGJJLPRNRKQT-UHFFFAOYSA-N	464.971	3.232	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1	20082511	YVMREHMPJMCRDU-FQEVSTJZSA-N	470.434	3.055	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)[C@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	100064933	VATYWOIGKMMCMM-PLHQFCEVSA-N	496.556	3.254	30	40	JGEB	biogenic,in-vitro
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)cc1	100428071	YLJCJVKHAIOQFD-NHFXJNLRSA-N	452.463	3.099	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102492479	BFHFQFWDLQZMRH-ZHHPLPSFSA-N	484.549	3.221	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102537821	UBCPVLRXFWHVFR-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C(=O)N1CC	408929567	KZEXTHUTSBCFAK-DJGRXSLVSA-N	474.320	3.155	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(F)cc1	4767079	MVSMPYLKZFYAQY-YFZFPPMRSA-N	459.514	3.407	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c1	8859920	BDQLRQIOYJBBFD-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1OC	36627605	RKMMFNBPOIGGGG-UHFFFAOYSA-N	456.524	3.135	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc(OC)c1OCC(=O)O	59303455	QHSWYOXPLXYCON-WOJGMQOQSA-N	466.515	3.027	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1	102651955	WTJJLKFOUXXJCM-AYWGPLOBSA-N	466.534	3.230	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102886486	IBAIFRTWNLPPIE-FYPOKDMHSA-N	492.572	3.163	30	40	JGEB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@H]1CC[C@H]2O	252695411	ZORLAUXHJZVUJM-PKIVVUGQSA-N	458.555	3.290	30	40	JGEB	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	409148170	XMWRCDSAGHRZHS-UHFFFAOYSA-N	494.529	3.345	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@H]2CCCC[C@@H]2C)n(-c2ccc(F)cc2)c1=O	585145784	MHVMPBNDYGYVRJ-BRVPKPHFSA-N	491.588	3.245	30	40	JGEB	
Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([O-])c(S(=O)(=O)c2ccc(Cl)cc2)c1C#N	2151160	SBJMKUHZHANGLI-UHFFFAOYSA-N	483.354	3.473	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@]12C(=O)N(C)c1ccccc12	13518513	RKSGSMOIODRBQV-QWXGXRTQSA-N	462.477	3.204	30	40	JGEB	
O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	20190104	RHZOJQDQSUJMHP-QOCFUJJPSA-N	477.517	3.295	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1	32508094	BFVFOJWQPXCROU-QNWGQDPCSA-N	450.969	3.193	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	102891466	YHOHOXJNAZMSLI-ZHHPLPSFSA-N	468.550	3.419	30	40	JGEB	
COc1cc(/C=N/c2cccc(C(=O)O)c2)cc(I)c1OCC(=O)O	144018248	PRYCJQGFPXCDSG-UFWORHAWSA-N	455.204	3.212	30	40	JGEB	
COC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	408931468	MCNGHOVMFIMPTA-LPYMAVHISA-N	480.302	3.430	30	40	JGEB	
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(OC)c1OC	409165564	ZOHHPNIMQOLZAY-DXNZBDRBSA-N	497.573	3.419	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20057668	USKHBZQEIBKUGZ-QHCPKHFHSA-N	450.535	3.304	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2c(COc3ccccc3)nc3ccccc32)CC1	23508548	KMFLPLNQXCXKKM-UHFFFAOYSA-N	487.585	3.451	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504052	WYVSPVJANSXTQW-PFXHXHRVSA-N	464.996	3.188	30	40	JGEB	
N#Cc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)cc1	35425337	PJNPMPNSAYRJIO-NRFANRHFSA-N	457.538	3.042	30	40	JGEB	biogenic,in-vitro
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	67189966	GOAMLBBJSBOIOO-MRXNPFEDSA-N	490.589	3.421	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1cc2ccccc2o1	102533336	VGQVOGZNUHWAAZ-HOGKFDNTSA-N	450.466	3.326	30	40	JGEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)[C@H]1C=C[C@H]2C12CC2	253563543	FNSFZEYANSFAMW-HMZXTIJYSA-N	466.129	3.448	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	408593497	QBXUCLFITMQZIF-YBFXNURJSA-N	481.461	3.278	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409239271	MJSZAUDALWXXKK-XDHOZWIPSA-N	467.909	3.454	30	40	JGEB	
NNC(=S)N/N=C(\c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccc(Cl)cc1Cl	17213172	KFPLYISDELFVFF-VSRRSJTHSA-N	471.757	3.071	30	40	JGEB	
C(#CCN1CCN(CC#CCOCCOCc2ccccc2)CC1)COCCOCc1ccccc1	19909927	HUIAWOLXAQBDMC-UHFFFAOYSA-N	490.644	3.078	30	40	JGEB	
C/C(=N\N=C(N)N)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	31841524	AQPJMCDVXOBJBK-CNSZDYTCSA-N	461.566	3.382	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32507714	VEZLXMOCRLVHOQ-PTOKGBLOSA-N	480.995	3.201	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)cc1OC	102483926	CUEKLJMHAXUHAI-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCOCCO)cc1	8438662	LCRVTSKIPWNUOJ-HXUWFJFHSA-N	490.350	3.435	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	9046126	LNZVYQGOFNMCPY-NRFANRHFSA-N	498.536	3.246	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2cccc(F)c2)n(Cc2ccco2)c1C	9639548	YLKIDKLAFKVFFC-UHFFFAOYSA-N	451.487	3.464	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1OC	12468543	NMYYSPKGEKKNRQ-QFIPXVFZSA-N	492.576	3.498	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	20561395	CKSSBJZTFUVEOX-GJULWVSJSA-N	471.550	3.278	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1	32506737	IPVKQARMVIBFKI-LNQCCUSDSA-N	495.420	3.302	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1	100973023	PSOKAEUBKTUWEE-DRGFOCDESA-N	475.592	3.295	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc(Cl)cc3nc2O)[C@H](O)c2ccco2)cc1	104295269	AOFZSBFZBLTBOC-SWYXWEQBSA-N	472.910	3.306	30	40	JGEB	
COc1ccc(-n2c(=O)/c(=C\c3ccc(C)s3)s/c2=C(/C#N)C(=O)NCc2ccccc2)cc1	2647943	GJZQDJFRDYYPOE-RPBGBGCUSA-N	487.606	3.097	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2/C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1	21486930	JMCUFVQSFDJRBM-HIXSDJFHSA-N	472.339	3.383	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24147427	VWGRFKDJHLXOMI-MHZLTWQESA-N	477.561	3.136	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	101306975	DGWXZZVVQNXIGL-NZEUXEMISA-N	450.969	3.193	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1Cl	102927298	YVNRSXHQTQSXQF-MRJHHRETSA-N	474.916	3.242	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	409053620	NQVXXBBRQITLBW-UYRXBGFRSA-N	481.526	3.408	30	40	JGEB	
CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccc(Br)cc12	6075193	NZSQRQGVQMRMIS-NRFANRHFSA-N	461.312	3.188	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	9159442	YUEVSLAUQMLQFA-DEOSSOPVSA-N	478.545	3.258	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@H](C)NC(=O)c1ccco1	9615156	XQQJHMSSBZJEGM-INIZCTEOSA-N	451.552	3.225	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682401	KATPKFLWLKGPSM-QFVBLGFASA-N	490.581	3.241	30	40	JGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cc(C)n(C)c1C	20416411	RZAVMXGDVNQBOW-UHFFFAOYSA-N	491.614	3.500	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)ccc1O	102529964	QKLWYQHAMFVJSB-ZHHPLPSFSA-N	468.550	3.481	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)s1	8826832	GTJFAWUBXZENHS-LJQANCHMSA-N	459.543	3.200	30	40	JGEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccoc1C	9477996	DMIDVFQRSVFQRV-UHFFFAOYSA-N	455.496	3.244	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1	9660457	IQYRHTQIKIZYQX-SPLOXXLWSA-N	463.494	3.123	30	40	JGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	20503741	LIZOJXKHONMFTG-QRVIBDJDSA-N	473.522	3.129	30	40	JGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)CC1	20611439	DDHPVUAHAUKXDL-STZFKDTASA-N	454.523	3.172	30	40	JGEB	biogenic
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634987	YRHIUZGYTNKGEN-JFOZHCFESA-N	499.383	3.269	30	40	JGEB	
N#Cc1ccc([N+](=O)[O-])c(CN([C@@H](CO)Cc2ccccc2)S(=O)(=O)c2cccs2)c1	95932432	FTRWHMCJQMAHDE-LJQANCHMSA-N	457.533	3.322	30	40	JGEB	in-vitro
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccccc2SCCC#N)c1	95944769	JCPZSJYONVEVBA-UHFFFAOYSA-N	474.608	3.032	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccncc2)cc2c1OCO2	96335845	BAGLVPCYEPDWQX-JOCHJYFZSA-N	488.452	3.326	30	40	JGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)n1	96869805	PCRNOZVRQUSBQX-HJSBDDGSSA-N	460.475	3.116	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102368982	LXLDQOIQIRTFKZ-ZHHPLPSFSA-N	495.532	3.136	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	102369100	IWYQOMSMIWWUJZ-ZHHPLPSFSA-N	468.525	3.367	30	40	JGEB	
CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)(CC1)CC2)c1ccccc1	102369326	IDHSVNXONMIQRM-RIFYXYHESA-O	468.686	3.030	30	40	JGEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(C)C)c2ccccc21	102612564	ZXUBWSUVSWNKOB-LYJWTBIJSA-N	489.572	3.146	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	108699819	ISXQVOGJKGMCOL-GOOXQAOHSA-N	490.581	3.372	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)n(-c2cccc(F)c2)c1C	9368415	PYFHTYKJKPJUGR-AWEZNQCLSA-N	489.554	3.121	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	33834379	CKSSBJZTFUVEOX-PDXHDDNESA-N	471.550	3.278	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cc2ccccc2o1	102648774	HTUWFWCFBFBIJG-MOBKVPTQSA-N	477.473	3.095	30	40	JGEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	409281713	NXKDCFICPCFOEB-LBPRGKRZSA-N	474.311	3.299	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8384245	XFIIDADGXBVOKW-NRFANRHFSA-N	456.564	3.447	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1Cl	8905096	KBIGUQIGPNHWDL-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CC(=O)OCC)c1ccccc12	9013498	VRKIFXOPMASZOK-HHHXNRCGSA-N	496.560	3.021	30	40	JGEB	
CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1OCC(=O)OC	20763403	PCEWZPCTCUDMOO-SSDVNMTOSA-N	498.317	3.374	30	40	JGEB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](C)Sc2cc(C)c(C#N)c3nc4ccccc4n23)CC1	32933198	CERKCXJEJIVNNQ-INIZCTEOSA-N	485.635	3.079	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	34854315	BCBCZNKTXUNTIB-ORPRQENYSA-N	459.564	3.302	30	40	JGEB	
COc1cc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c(OC)c1OC	85409509	KDTLUDOVWPBEBE-MRXNPFEDSA-N	450.451	3.144	30	40	JGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC	409305974	OUZVPLIGPUBSCN-UHFFFAOYSA-N	474.311	3.300	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O	4766255	HIMZSKCPZKZFHI-DYHNYNMBSA-N	465.502	3.358	30	40	JGEB	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1	9263692	DGDWGVKVBRQICL-UHFFFAOYSA-N	465.554	3.461	30	40	JGEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9424437	ZLHNAHZSCDLLBI-NRFANRHFSA-N	454.479	3.305	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18198117	IVEBVCGPOONDQX-OYHNWAKOSA-N	476.489	3.418	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC	41537673	IEPNMLIYRQENHE-HXUWFJFHSA-N	472.563	3.448	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1C	102877795	MQAYAGPRVUXHMR-ZMESVYRVSA-N	459.568	3.243	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)c1	102925249	VDFDRBKYBRBTMQ-COUQNMRISA-N	478.549	3.033	30	40	JGEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)cc1	408721555	SVTWLKMUFATYTE-MSXFZWOLSA-N	470.449	3.008	30	40	JGEB	
CCCOc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC	3646276	RYWAJFLNJRNWEW-IBGZPJMESA-N	459.502	3.046	30	40	JGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1	9403070	CBFWMCHEMVCYOT-LPYMAVHISA-N	470.454	3.053	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18198121	IVEBVCGPOONDQX-NYHFZMIOSA-N	476.489	3.418	30	40	JGEB	
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1	24683268	GXZXODJLYQVDCR-UHFFFAOYSA-N	485.610	3.238	30	40	JGEB	
N#Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)ccc1Cl	25049069	YMLWUPUVWUGLJO-UHFFFAOYSA-N	467.894	3.434	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1	32502903	BWGDSAMLZBGTDF-SCQYRGFBSA-N	450.969	3.193	30	40	JGEB	
COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	35388315	KWRHWWLHNVADSV-RUZDIDTESA-N	490.585	3.253	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	102437929	QWWUJFJYUVWCCM-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	223204033	KGNCNPXTPRATSP-SNVBAGLBSA-N	463.006	3.271	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	409341942	AOUQSEQBVZTWAJ-UHFFFAOYSA-N	452.496	3.033	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(F)cc1	4767084	MVSMPYLKZFYAQY-UQIDSAAFSA-N	459.514	3.407	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	8826996	HNAYALCOQWDSAF-JOCHJYFZSA-N	478.524	3.001	30	40	JGEB	
C[C@@]12C(=O)N(/N=C/c3ccc(Br)cc3)CC(=O)N1CCc1c2[nH]c2ccccc12	9034053	BFAPKRIPMFHSIF-XUHCNCODSA-N	451.324	3.407	30	40	JGEB	biogenic
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20171520	MZJBGYWRQWKMTJ-QHCPKHFHSA-N	467.541	3.192	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1	24611604	JKWUCDDDZYMQNU-UHFFFAOYSA-N	455.580	3.091	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2OC)cc1	32504890	XMIZXVFYNWZTPP-PPFPCCQSSA-N	480.995	3.201	30	40	JGEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312402	ZTLQHPKOPDAJSI-QNWGQDPCSA-N	450.969	3.329	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	409312877	OAKROZLIYKIESZ-UHFFFAOYSA-N	457.328	3.248	30	40	JGEB	
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O	2416684	VJVLOITZDQFVKL-LSYYLFBPSA-N	481.577	3.117	30	40	JGEB	
C/C(Cl)=C/Cn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	6013697	FDQFLTLIEZDNBG-NPMPEVSUSA-N	477.750	3.400	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	9665926	QPXGULJLQJMEKN-UHFFFAOYSA-N	480.885	3.384	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)o1	13122296	OAQYSJSMALAEEV-XMMPIXPASA-N	490.560	3.383	30	40	JGEB	
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc1	18205904	MWGHHHMGVGHMIN-BGABXYSRSA-N	485.544	3.476	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20057894	GGKQUOIQFTUIJO-QFIPXVFZSA-N	486.952	3.355	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	20310086	UADUKRYGKJIBTE-OAQYLSRUSA-N	453.495	3.447	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229012	LDERQBZTLFCJRA-KYIMEOPBSA-N	455.001	3.004	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)ccc1O	409337453	UZJGQCXZHHRALN-NLZIUFDSSA-N	490.581	3.241	30	40	JGEB	
COc1cc(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(Br)c1O	2300896	ITSFOOXRJNPDBU-SSDVNMTOSA-N	460.284	3.104	30	40	JGEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(C(=O)O)c(O)c4)C3=O)n2)cc1	12403902	IKXHSISXTRRTBS-MOHJPFBDSA-N	451.464	3.413	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)cc2C1=O	12799361	YAIXLGHFMRVJKL-UHFFFAOYSA-N	470.323	3.250	30	40	JGEB	
CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)Nc1ccc(C#N)cc1	22013486	MUCQULIDZJXHQE-GOSISDBHSA-N	484.361	3.350	30	40	JGEB	
CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[C@H](C1=C(O)COC1=O)C1=C(O)OCC1=O	101368620	GRZQCUNXXLMZEI-LJQANCHMSA-N	452.419	3.053	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)[C@H]1c1cnn(C)c1C	101569768	SWRZOIVIYJFANO-WTXRPNCFSA-N	451.571	3.482	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)o1	102860567	SAVYPMXJICCMAN-RYXQFPCESA-N	466.534	3.055	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	409344963	LUHDWVHRMUIVLD-UHFFFAOYSA-N	466.523	3.342	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	2489293	WXEMWWDBFZBQKO-JYRCXFKTSA-N	488.540	3.312	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635083	QBEWVDCTLOUKIO-GMDWALMLSA-N	494.422	3.120	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	35384358	XKGUXPSFRJJMTR-QJOMJCCJSA-N	475.571	3.298	30	40	JGEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311774	LVJWPKHVNOSRPD-UGVHIXHPSA-N	471.404	3.239	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1OC	101318275	SRWFGPAXUFNGDE-OWGFFVCZSA-N	474.604	3.165	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	106015454	PJRIWWJTFYODAK-KBJGYGKASA-N	457.552	3.105	30	40	JGEB	
COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O	409302477	GANKCNSQNYWFDH-NSHDSACASA-N	460.284	3.210	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCc3c(C)nn(C)c3C)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585293766	LXYZOYZEOWEQMU-SFHVURJKSA-N	493.641	3.011	30	40	JGEB	
C/N=C1\S[C@@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1/N=C(\C)c1ccc(OCC(=O)O)cc1	9492980	HJQFDHAMRWMGSE-GWXSBFAASA-N	482.562	3.449	30	40	JGEB	
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)cc([N+](=O)[O-])c4[C@H]3[C@H](O[N+](=O)[O-])C[C@@]21C	12364593	KSOCXEHLXLUHMS-LMVKOHTKSA-N	486.477	3.498	30	40	JGEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(C)cc1	12566194	WAROZHACMHCDSD-QHCPKHFHSA-N	485.540	3.104	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nnc1-c1ccoc1C	12818851	ATOHMZPKHHQHFZ-UHFFFAOYSA-N	481.578	3.198	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(OC)c2OC)cc1OC	18199007	WEZIFRWSSKSWCV-FPTDNZKUSA-N	477.521	3.310	30	40	JGEB	
Cc1noc(NS(=O)(=O)c2ccc(N/N=C(C#N)/C(O)=N/c3ccccc3C(=O)O)cc2)c1C	32682152	BMWKICYJGIAIIC-XIEYBQDHSA-N	482.478	3.370	30	40	JGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	59418498	SRRFRHLWXYGFQW-FVIVVMBBSA-N	490.581	3.372	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1Cl	102522203	XQXUJYHAKQIELN-NHFXJNLRSA-N	452.898	3.452	30	40	JGEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)cc1	2255318	XMLVWIGGCIHISZ-OKCVXOCRSA-N	465.517	3.425	30	40	JGEB	
CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	3294044	ASQAGFRHVZUMSR-UHFFFAOYSA-N	455.536	3.199	30	40	JGEB	
COc1ccc2c(CCN/C(=N\C(=O)CSc3ncccn3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758591	HNJHSEWKPCYMEU-UHFFFAOYSA-N	490.593	3.292	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	9425142	ODWLXDPJQAYWKN-QFIPXVFZSA-N	490.472	3.231	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1	9506782	XCMABUKUNCTBOP-LJQANCHMSA-N	452.492	3.436	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccsc2c1=O	12638142	OSNNULXIMOBWPO-SNVBAGLBSA-N	482.509	3.297	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18198012	PRAVTMVQBSZVKF-FYSMJZIKSA-N	476.489	3.174	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33834363	QCNZUIHJFRXXQC-RFVSGWPVSA-N	486.521	3.178	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1OC	101310021	QSXHGNNBOROAHA-XZZKVDLTSA-N	474.604	3.165	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102623418	OVTKHIAKZKODSZ-NXLSWJSLSA-N	498.551	3.375	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1	102804281	SJSNKWNQEXHCCO-ZHHPLPSFSA-N	460.534	3.470	30	40	JGEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CCN(C)C)cc1	102924285	QRVMTNWLHBXLLC-COPMAWBXSA-N	471.539	3.125	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)NC1=S	408901877	IFUKZONEHUMKFC-MHWRWJLKSA-N	485.949	3.179	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)sc2c1CCCC2	49580897	IDOPOZKUYICNTL-UHFFFAOYSA-N	467.547	3.150	30	40	JGEB	
CCC(=O)O[C@]1(C(=O)COC(C)=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	65734803	KJYZDNSUFNSFOL-JLWJLQCMSA-N	490.568	3.427	30	40	JGEB	in-vitro
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC=C(c2ccccc2)CC1	67342015	HNRWRMFTRNZMEI-FGZHOGPDSA-N	467.616	3.035	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)c(OC)c1	102735662	WBSTYEJNWDVPIY-MOBKVPTQSA-N	454.523	3.004	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC	409224045	IMZYOAGMBJDYPY-RVDMUPIBSA-N	487.315	3.385	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)N(C)CCc3ccncc3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294070	NLVXFWNETJXJNY-IBGZPJMESA-N	476.610	3.398	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)SC1=NS(=O)(=O)c1ccccc1	2032918442	DBIFNSVTNVVEES-LJQANCHMSA-N	475.592	3.049	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S	2263404	CNWFFPMYISDOOV-GFWHJHDHSA-N	464.572	3.227	30	40	JGEB	
N#Cc1c(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)sc2c1CCC2	8747331	MXPQOEPBHLUXQE-HXUWFJFHSA-N	450.564	3.327	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1OC	8817984	KWFMNBHUFVFMHS-QFIPXVFZSA-N	486.952	3.268	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	12535227	DRUYKVBODUCQAS-HSZRJFAPSA-N	450.535	3.304	30	40	JGEB	
COc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1Cl	13577395	SEZSNCNFHKOYNS-INIZCTEOSA-N	453.911	3.371	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN1CCOCC1	20264606	KXXUUEJLMZTEIX-QHCPKHFHSA-N	462.502	3.352	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309327	VOHXPHRGSWYOBF-HSZRJFAPSA-N	450.535	3.310	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	22416816	WPDMAEPAGDEWQY-MRXNPFEDSA-N	461.971	3.295	30	40	JGEB	
COCCOC(=O)c1c(NC(=O)CNc2cccc(C#Cc3cccs3)c2)sc(C(N)=O)c1C	25043132	UVXBTMCKJUTBQN-UHFFFAOYSA-N	497.598	3.471	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1	32507271	VNNGPIFFTDKRHB-DZNXQGIDSA-N	468.959	3.332	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	34092361	SWFOVHMSLSXJMD-CYFNAFFESA-N	457.523	3.270	30	40	JGEB	
COc1ccc(CCNC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	35311827	HXXDHKOZRDESTA-UHFFFAOYSA-N	451.504	3.303	30	40	JGEB	
Fc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1	59418321	SHMCMCUWPDDOSY-WPWMEQJKSA-N	477.544	3.473	30	40	JGEB	
Cc1cccc(NC(=O)CN2CCN(CC3=CC(=O)n4c(nc5ccccc54)[C@H]3C#N)CC2)c1C	95349815	ADUZDNOWZKNBET-NRFANRHFSA-N	468.561	3.097	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1	102927413	KQABZEQNPGSTAQ-OBVHCKHUSA-N	450.514	3.464	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	102931396	FAQNBAZPOJPMQT-OBVHCKHUSA-N	471.529	3.321	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	138620199	IKVKCCJSKVHMFR-JBZDTAIVSA-N	487.549	3.279	30	40	JGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1)S(C)(=O)=O	408546818	WHBGCCMOHWCBHY-UHFFFAOYSA-N	491.635	3.456	30	40	JGEB	
CCOc1cc([C@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729824	DLCQGULPZARAEF-OAQYLSRUSA-N	469.454	3.217	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	409326167	HOPIKJJDPQLGFF-ZDUSSCGKSA-N	457.328	3.419	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1C	9557593	OUYALKKKNQACNI-HHHXNRCGSA-N	476.529	3.305	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1	13693578	QFIMCKORAZKHGK-GOSISDBHSA-N	451.354	3.484	30	40	JGEB	
C=CCOc1ccc(CN(C)Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)cc1	16592463	PGKNFLWABPVAAE-UHFFFAOYSA-N	484.622	3.274	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccncc1	20480145	IVAWYQKZTGBUKT-FQEVSTJZSA-N	486.366	3.145	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)c(OC)c1	20569482	CTIRFMRWNXVNFA-LPLGYCIKSA-N	487.549	3.277	30	40	JGEB	
COC(=O)[C@]12CN(Cc3ccccc3)C[C@](C#N)(C(=S)NC1=O)[C@@H]2c1ccc(Cl)cc1	20624450	MEYFXNMFPWKJOQ-TZYHBYERSA-N	453.951	3.066	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)cc1OC	102009361	UVUNANGHXYAUIT-DLQQFWPKSA-N	487.549	3.277	30	40	JGEB	
COC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1	198128282	RWASENFDOAGRAJ-AWQFTUOYSA-N	469.231	3.300	30	40	JGEB	
C=C1[C@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H](O)C=C[C@@](C)(O)C[C@H](C)CC=C[C@@H]3[C@H]1O	1529050384	UKQNIEMKORIOQM-YDJGUCMOSA-N	451.607	3.167	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	8818181	JWTADCGUAMBSEQ-AYWGPLOBSA-N	484.549	3.139	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1	9377575	DOBXEIYDVKCHRU-JOCHJYFZSA-N	495.601	3.484	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20150174	PPDNWCCHHRRQFD-VWLOTQADSA-N	486.572	3.400	30	40	JGEB	
COc1ccc(CN/N=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)cc1OC	20196455	CWWWUBAMKYBUMH-LSHDLFTRSA-N	453.289	3.062	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1	23079964	OJHQEVNWXPZUQH-UHFFFAOYSA-N	469.611	3.456	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)o2)cc1	32124037	DKJZCOBOJMJIJD-MJGOQNOKSA-N	493.589	3.029	30	40	JGEB	biogenic
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634729	CLIMUEXSSAMONL-QDVZPWOHSA-N	494.422	3.120	30	40	JGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1I	409249802	LNSXDWMNXGWGBB-RVDMUPIBSA-N	457.289	3.376	30	40	JGEB	
CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(CN(CCC#N)S(C)(=O)=O)o1	8430159	JVICBIUXQRHGBI-PDGQHHTCSA-N	478.983	3.213	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(C[C@H]2CCCO2)c1C	9253627	HHGIYQUJVNNMPH-HXUWFJFHSA-N	476.581	3.074	30	40	JGEB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(Cl)cc2)N2NN=NC2=N1	10232341	RKHRFVFXUJJOQF-GOSISDBHSA-N	455.858	3.265	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)cc2c1OCO2	96335810	AWPLLYCQIDJLKK-LJQANCHMSA-N	456.520	3.160	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306515	QICPODUSQYLBAX-QNWGQDPCSA-N	450.969	3.016	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310121	KRQMAIRLQUFXAB-JITNXMJGSA-N	496.994	3.038	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1C	102881162	PEEMWILXDZDAMU-ZMESVYRVSA-N	459.930	3.055	30	40	JGEB	
CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)sc2c1CCCC2	408533104	JKOOXCFHYFBTJO-DARAHFNDSA-N	457.552	3.389	30	40	JGEB	
CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409163310	PLJBKHGRNVUKBV-NMSSZPRHSA-N	452.492	3.301	30	40	JGEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409292077	RWASXJKFPQJBHW-UHFFFAOYSA-N	473.327	3.037	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(N)=O	409300360	YPHHKSVGTJKFHS-UHFFFAOYSA-N	493.745	3.130	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	1461121	WFYVXASYNUSJTP-YMPJLZLPSA-N	457.523	3.356	30	40	JGEB	
CSc1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccc(Br)cc3c(=O)[nH]2)n1	3186789	SGEKEEJTNXYKPP-VIFPVBQESA-N	450.705	3.341	30	40	JGEB	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)c1	8635968	FZYHOUIUYMBYBF-AOJNWGRGSA-N	476.600	3.351	30	40	JGEB	biogenic,in-vitro
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F	8827085	YPSRSLDCSRUVPD-QHCPKHFHSA-N	478.524	3.082	30	40	JGEB	
C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9513904	NOMVTRWMMSUZRT-OLZOCXBDSA-N	480.637	3.368	30	40	JGEB	
COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	12911073	MWLKNUACGIKNRP-QHCPKHFHSA-N	453.564	3.331	30	40	JGEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	13802103	ZAGPONALLUXGKM-GOSISDBHSA-N	452.559	3.212	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1	14076535	CEYOJBFMAJAOBM-JOCHJYFZSA-N	450.970	3.408	30	40	JGEB	
N#Cc1ccc(NC(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cc1	22792853	JARBMKYVXCRKEZ-UHFFFAOYSA-N	490.614	3.341	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1	32504967	CURLUDBXXJGKAP-SCQYRGFBSA-N	495.420	3.302	30	40	JGEB	
C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)c1cnc2c(c1)c(C)nn2C	37163907	JCTSINBCRYOLRJ-UHFFFAOYSA-N	463.357	3.472	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1OC	101313064	CHWHMZTXVISXSY-KSWXUPCASA-N	474.604	3.165	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102884373	GVKQSKGVHNVJFU-MRJHHRETSA-N	453.495	3.367	30	40	JGEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O	409101448	XTFOYSLXCPOEOQ-NTEUORMPSA-N	473.288	3.455	30	40	JGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccccc2Br)c(=O)c1C#N	409371882	JHQVUGKHMQGGAP-UHFFFAOYSA-N	469.133	3.339	30	40	JGEB	
COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409401750	BYTOADYEXBVREP-UHFFFAOYSA-N	458.430	3.406	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c1C	8838072	UWPKQVYAHSEIBS-FQEVSTJZSA-N	457.502	3.087	30	40	JGEB	
C=CCN1C(=O)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288086	BBDAVJSRJUESTN-FQEVSTJZSA-N	451.479	3.224	30	40	JGEB	
Cc1c(C#N)c(/N=C(\O)CN2CCN(CC(=O)N3CCCC3)CC2)n(C2CCCCC2)c1C	22801620	RAUQVDPZWBNECN-UHFFFAOYSA-N	454.619	3.310	30	40	JGEB	
C#CCN(C(=O)[C@H](C)SCc1ncc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1	72273691	RKZOXTFEFJDLBM-YOEHRIQHSA-N	452.985	3.266	30	40	JGEB	
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21	100175530	SMCKVYBLRFENEG-ATJXCDBQSA-N	459.528	3.198	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312662	GKZRPZNTOJMUIO-PPFPCCQSSA-N	496.994	3.038	30	40	JGEB	
O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccccc1	409408985	SJJHCKCVKACGGG-LATRNWQMSA-N	494.891	3.407	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN1CCOCC1	9210105	ZAWOIEUFYJYRFR-DEOSSOPVSA-N	480.561	3.393	30	40	JGEB	
CCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682189	ZXILXPXEEFNNMW-PZJWPPBQSA-N	462.296	3.130	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(CCCOC(C)C)c3nc12	18045903	CSCFNFCPCBNXEL-SZXQPVLSSA-N	461.547	3.447	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18199224	AJIBKKVPNCVJTR-SPLOXXLWSA-N	491.504	3.000	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	9123277	FBBMJTIUHPEHJZ-SBXHHDGASA-N	478.545	3.014	30	40	JGEB	
CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CCc4c(sc(N)c4C#N)C3)c2c1C	21843133	POKDQLMOWXOWHU-UHFFFAOYSA-N	498.634	3.087	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	102886384	VYAMCUWPNQYAIC-MOBKVPTQSA-N	453.491	3.424	30	40	JGEB	
Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@H]1CCCO1	102918860	YDGMEKIARXIXAN-IFANXRLKSA-N	453.502	3.058	30	40	JGEB	
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)[C@@H](C)C1	253570288	NKISKKAEVSXVPX-DIRIYQSJSA-N	471.539	3.197	30	40	JGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccccc1	408887779	UCDAXULLBWCSLX-PXLXIMEGSA-N	460.533	3.084	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557202	YWUVKJKHZYSDGP-CLYVBNDRSA-N	476.529	3.282	30	40	JGEB	
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)c3ccccc3)n(-c3ccccc3)c2=O)cc1	12621840	GXIGGEMOHOIYQL-RGSHQYCDSA-N	466.518	3.072	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C1=O	12935966	BCRZIRNFNMAXFE-UHFFFAOYSA-N	461.396	3.078	30	40	JGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c2ccccc21	17167295	FCXAHKJGOQUZIQ-GHCZAOPSSA-N	480.362	3.365	30	40	JGEB	
C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O	21655761	BAYQSIIGUAESAU-UHFFFAOYSA-N	461.975	3.252	30	40	JGEB	
COc1cccc(C(=O)[C@@H]2[C@@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	33821874	YFJZSOYNYPSQLN-INADMSBESA-N	450.498	3.336	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301532	BUFPGMWDIAWMST-PBZJMDLASA-N	487.647	3.386	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(I)cc1	102530528	URCWLEZKFCWTAE-HVESIFNPSA-N	463.271	3.359	30	40	JGEB	
CSCCCn1c(=O)/c(=C\c2ccccn2)s/c1=C(/C#N)C(=O)c1cccc(Cl)c1	102700408	LVRZTLNCWDCNCT-XSRHVAFNSA-N	455.992	3.097	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F	3440257	GGWSEKDHMRYCFR-UHFFFAOYSA-N	473.526	3.104	30	40	JGEB	
N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	8828079	DBHUXQDZLPEWEV-OVPFCUNLSA-N	471.969	3.372	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1	8861892	KFTVTKHBNXLOMJ-XMMPIXPASA-N	490.535	3.230	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	9178108	MQNMWVDDHHGDCV-AYWGPLOBSA-N	484.549	3.221	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9216410	YFQUBNRIVVXYKF-QUPMIFSKSA-N	459.481	3.136	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	9373051	NTTBKFVIIBWXRJ-MFUVWIPLSA-N	456.593	3.004	30	40	JGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3OC)c(=O)n2-c2ccccc2)cc1	13810839	MWBZGUOTVWJDGD-LSYYLFBPSA-N	497.576	3.448	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)c1C	20193275	STFKRVIOYJWOPC-NRFANRHFSA-N	468.554	3.123	30	40	JGEB	
COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1OC	22607077	VSNMXURBWNSMDK-HXUWFJFHSA-N	466.538	3.351	30	40	JGEB	
COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1	77353603	MSXDEPZHPCRNQQ-ZEQKJWHPSA-N	471.513	3.280	30	40	JGEB	biogenic,in-vitro
COC(=O)c1c(F)c(F)c(S(=O)(=O)c2c(F)c(F)c(C(=O)OC)c(F)c2F)c(F)c1F	95540823	ZFXIHYLOCWCUMO-UHFFFAOYSA-N	478.269	3.205	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301281	VADSGZHIHURCBI-WNJSPFFUSA-N	473.620	3.213	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCc3nc(C)no3)C[C@H]1C)C2=O	604405107	WSZUTDWQPMADCZ-XFNZEKPQSA-N	461.902	3.078	30	40	JGEB	biogenic
Cc1ccc(S(=O)(=O)/N=C(\O)NC2=NC(C)(C)N(c3ccc(Cl)c(Cl)c3)C(N)=N2)cc1	1608359	JKBAKQRRBSSBIQ-UHFFFAOYSA-N	483.381	3.421	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccccc1	9305298	PHQLTOXYABSMHE-HYLQGWQCSA-N	451.367	3.364	30	40	JGEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1	19634856	LKDLYUKLKVASEP-XUMUCCENSA-N	459.519	3.199	30	40	JGEB	
C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)Nc1sccc1C#N	23968268	XZXKHIPJUSQWCS-OAHLLOKOSA-N	486.598	3.469	30	40	JGEB	
Cc1cc(S(=O)(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)ccc1Br	69507751	PZOJGPIZVGVLPR-QGZVFWFLSA-N	466.382	3.332	30	40	JGEB	
CN(C/C(O)=N/c1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccccc1N1CCOCC1	82094515	YKVGTVWBVUSMHO-UHFFFAOYSA-N	474.359	3.175	30	40	JGEB	
Cc1nnsc1CNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1	585292842	AXEXGPVJVCHSMT-AWEZNQCLSA-N	454.585	3.075	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1	2065016	URXVBUUGWXIAHR-ISWCOFGISA-N	455.492	3.152	30	40	JGEB	
CC/N=C1/S/C(=C\c2ccc(OCC(=O)O)c(I)c2)C(=O)N1CC	2287819	ZPVCWFFQYJTTRX-ROMCCWAQSA-N	460.293	3.067	30	40	JGEB	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1)C(C)C	8385735	CYNMZILQFUWMJF-RNDVCUHJSA-N	458.325	3.239	30	40	JGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	11336477	ROWOMHRVQZTXQM-UHFFFAOYSA-N	491.591	3.219	30	40	JGEB	
CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2c(c1)OCCO2	12767206	KXUKDKDKINPHQI-XMMPIXPASA-N	483.590	3.244	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302696	PFTBVMVWABRMRQ-ZOSYWJFYSA-N	495.022	3.067	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2cccc(Br)c2)cc1	102891226	OCMIRLXGHQJNPJ-NHFXJNLRSA-N	490.350	3.278	30	40	JGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Br	408811464	KGFDNXJFSWLDLP-LFIBNONCSA-N	485.290	3.467	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	409116418	UZELHUHEKRLEKJ-UHFFFAOYSA-N	456.351	3.314	30	40	JGEB	
CCN(CC)c1ccc(/C=N/N/C=C2\C(=O)N(CC)c3cc(C4=NNC(=O)CC4)ccc32)cc1	8453969	QFRUZJVNXDQAAP-JDUXMPPOSA-N	458.566	3.478	30	40	JGEB	
CC(=O)c1ccc(NC(=O)CSc2nc(N3CCNCC3)c3c(c2C#N)CC(C)(C)OC3)cc1	8991612	QCPUIXDKSKORBO-UHFFFAOYSA-N	479.606	3.148	30	40	JGEB	
C=C(C)CNC1=NN=C(c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)CS1	9130929	UDWAYPKLXKABJL-UHFFFAOYSA-N	487.651	3.088	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	9665954	UNABAXSNULXKMP-UHFFFAOYSA-N	461.927	3.182	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1[C@@H]1COc2ccccc2O1	10213366	SGOWEMRWJNJLBK-YJYMSZOUSA-N	478.534	3.266	30	40	JGEB	
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2	13604361	FFKXTXJQZGIKQZ-WAGMVDSNSA-N	464.558	3.237	30	40	JGEB	in-vitro
C=CCn1c(CCN2CCCCC2)nnc1S[C@H](C(=O)N1CCOCC1)c1ccccc1	32777117	CLNXUGWHUTYLCF-QFIPXVFZSA-N	455.628	3.185	30	40	JGEB	
C=CCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2cccc(C(=O)OC)c2)cc(C#N)c1=O	32810196	PSDXIVBEVBLAFH-UHFFFAOYSA-N	489.459	3.080	30	40	JGEB	
CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)(CC1)CC2)c1ccccc1	102369330	IDHSVNXONMIQRM-WUKHRSCYSA-O	468.686	3.030	30	40	JGEB	
Cc1cc(C(=O)/C(C#N)=N\c2ccc(N(C)C)cc2)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C	104135114	DOZALBJQGXNOAB-FAJYDZGRSA-N	481.512	3.035	30	40	JGEB	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	239329011	KBDSLGBFQAGHBE-VDIWYQCRSA-N	470.518	3.137	30	40	JGEB	endogenous,in-man
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(Br)cc(Br)c1O	409055644	JQFLUQZXCNBJPR-UTNAARHRSA-N	466.129	3.304	30	40	JGEB	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1	409190939	CAMWNPNKWVONTF-CIAFOILYSA-N	470.510	3.495	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	8789895	ZLCYIEHMEHJOFC-ZNILBNCUSA-N	474.598	3.089	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1	9186815	JSYONGGTTDKCII-QFIPXVFZSA-N	475.505	3.229	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	13592791	DVSBXIZGXWTVRL-ZQMYSKGWSA-N	485.034	3.421	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837288	ASYSBCLHINLHQD-AVRWGWEMSA-N	492.572	3.319	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)c1OC	20309173	PQFZOFWWQSBEOX-IBGZPJMESA-N	460.914	3.203	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3nc(C(C)C)no3)CC2)n(-c2cccc(F)c2)c1C	22891830	WBSIOGNSRVDIPU-UHFFFAOYSA-N	479.560	3.368	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	26532776	QQNCOKVFZQPDOQ-JOCHJYFZSA-N	483.496	3.343	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	102529526	YZACNDCSSCGYCI-HOGKFDNTSA-N	454.523	3.091	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O	409051624	FIABTQNZYHCZKJ-PDGQHHTCSA-N	483.498	3.020	30	40	JGEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(Cl)cc1	2274501	AOONRTVKCTVIKD-LOHYDARVSA-N	498.391	3.207	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9339451	WHYDFUNIFLLWQO-MOBKVPTQSA-N	468.575	3.457	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1	9763397	XCYNMUYBPFYEKN-ZLWNKQBNSA-N	485.562	3.148	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc([N+](=O)[O-])c1	20308950	LWWYAECJHJPJHU-LJQANCHMSA-N	459.886	3.484	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634730	CLIMUEXSSAMONL-YQBFYPLFSA-N	494.422	3.120	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102641413	DEQFKPWVHDTFIW-AYWGPLOBSA-N	459.502	3.475	30	40	JGEB	
COc1ccc(/C(=N/NC(=S)NN)[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	104293634	FAEGECRBIMIFGK-UZKDPOKRSA-N	476.558	3.232	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409070005	ZDIUOVSYECHOFS-KBVGCWLLSA-N	468.325	3.458	30	40	JGEB	
C[C@H](Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)C(=O)O	409354207	AEVBPOJKQLLUMR-VIFPVBQESA-N	466.675	3.252	30	40	JGEB	
C[C@@H](C#N)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	3366103	LNTVVDDQIGRJAU-AWEZNQCLSA-N	451.907	3.059	30	40	JGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(N2)c2ccccc2C1=O	3646530	NCIFNPSNKKZCNT-NRFANRHFSA-N	491.503	3.468	30	40	JGEB	
N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)c1	3841487	PBOWGDXPIMUWBO-VQTJNVASSA-N	478.549	3.279	30	40	JGEB	biogenic,in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC	4767633	HUDXMJQZAVOTBN-DYHNYNMBSA-N	457.523	3.268	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	9042442	ZTFKSNVMIFZHOB-PGVNHDJNSA-N	498.536	3.090	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1	9442985	JRCVJAKSVCILCF-FYJGNVAPSA-N	466.516	3.097	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC	13567977	SWFOVHMSLSXJMD-VIZZQPHQSA-N	457.523	3.270	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN1CCOCC1	20264609	KXXUUEJLMZTEIX-HSZRJFAPSA-N	462.502	3.352	30	40	JGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1	36452471	QDGRPTZKCCPFBL-QGZVFWFLSA-N	472.636	3.222	30	40	JGEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61715015	SGMZDYQNFLEUME-HXUWFJFHSA-N	486.576	3.204	30	40	JGEB	
CCO[C@@H]1C(=O)NC2=C(C1=O)[C@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2	100351088	KEHPFDMFFATBEF-YWZLYKJASA-N	482.286	3.395	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	101293916	PXWQVQJUYXTJIL-NXLSWJSLSA-N	462.546	3.314	30	40	JGEB	
CCOc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC	102479136	WKSVIMJTFRUHJG-FAJYDZGRSA-N	471.517	3.006	30	40	JGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(OCC)cc2)S(C)(=O)=O)s1	225771944	DLWQNGMBMVWRHV-UHFFFAOYSA-N	456.615	3.400	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	409050967	FOFOQJLOVUHSHQ-UYRXBGFRSA-N	481.526	3.408	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8895693	DZIAMWLQHYARGN-QFIPXVFZSA-N	454.523	3.369	30	40	JGEB	
CCCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9210117	YKWICLLNJIVYBJ-SZXQPVLSSA-N	456.462	3.360	30	40	JGEB	
C=C(COC(C)=O)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	12364515	PFNURIKAZGDCKX-NMNUPHIUSA-N	452.459	3.247	30	40	JGEB	biogenic
CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	16741272	KNKYEKQMIHQDME-QHCPKHFHSA-N	484.549	3.378	30	40	JGEB	
C[C@H](NC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccc2c(c1)OCO2	24348030	IKISLOCMHIONEK-AWEZNQCLSA-N	475.530	3.486	30	40	JGEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1	96306623	HDBZUPJEBUPLDT-BRJLIKDPSA-N	495.381	3.307	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302704	GPLPJGVHGGDULY-ANUZPMASSA-N	450.626	3.305	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101306951	LDUASOYSMBTQEB-ZRFXMRQPSA-N	450.969	3.193	30	40	JGEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)[C@H]1C=C[C@H]2C12CC2	253563544	FNSFZEYANSFAMW-LYBFFDRUSA-N	466.129	3.448	30	40	JGEB	
O=C(C[N+]1=[S@](=O)(O)c2ccccc2C1=O)N=C1C=CC(=S(O)(O)=Nc2ccc(F)cc2)C=C1	409416082	AKFFIRLVSRYFBR-UHFFFAOYSA-O	490.514	3.173	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(N)=O)c1	1531249400	CRRHDXHQZGXSJP-DKZNWEEVSA-N	457.328	3.419	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1Cl	8827860	HYKFUGROVNMONU-NRFANRHFSA-N	474.916	3.398	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	9312516	MFXRYHDSTPFYNW-ZHHPLPSFSA-N	464.518	3.006	30	40	JGEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	9562192	PDAZMGSXWMRZQZ-UHFFFAOYSA-N	467.528	3.152	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	12627901	ARPNOVLKMRTMRU-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc2ccccc2c1S(=O)(=O)O	13574786	GSTQUWBQXIJFAJ-PYCFMQQDSA-N	453.436	3.185	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	16737096	WAXKUTXGXWPOHW-HXUWFJFHSA-N	456.451	3.227	30	40	JGEB	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	16741273	KNKYEKQMIHQDME-HSZRJFAPSA-N	484.549	3.378	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1	20569494	IZKUVSALUQSCAC-LPLGYCIKSA-N	457.523	3.268	30	40	JGEB	
COc1ccc(/C=N\Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1OC	31842145	FWLNGEMLOBCCKN-UCQKPKSFSA-N	488.591	3.294	30	40	JGEB	
CN(Cc1cc(C#N)ccc1F)C(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	32914659	OTXZVYWZXAMQRX-UHFFFAOYSA-N	484.465	3.384	30	40	JGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)C1=Cc2cc(Br)ccc2OC1	34873454	HFFGRKGUFMMMTL-UHFFFAOYSA-N	476.352	3.334	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304498	FTADOUMYUNTYNC-PFXHXHRVSA-N	480.995	3.201	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315437	AAFWLZCFWMWCOF-XTHZKXGESA-N	466.987	3.361	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102888635	MDSSSIOTNBRZAG-JBCNATCCSA-N	493.497	3.177	30	40	JGEB	
C/C(=N/NC(N)=S)[C@H](CN1CCOCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	102940701	QSKCLVDZQVNOJR-PASNAYQVSA-N	466.607	3.289	30	40	JGEB	
COC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408741847	OCBSGBCDVWEKSS-SBUZPKSBSA-N	460.309	3.002	30	40	JGEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCc2ccccc2)cc1	9489360	BMRSGWVSDWTZLJ-QFIPXVFZSA-N	473.529	3.224	30	40	JGEB	
N#C/C(C(=O)c1ccccc1F)=c1/s/c(=C/c2ccco2)c(=O)n1-c1ccc(F)cc1F	10581569	HXCMDTAVVRBGES-VVIDXYDSSA-N	452.413	3.295	30	40	JGEB	
CCc1noc(C)c1/C(O)=N/c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1	12526834	OVLOOECCPVXRMK-UHFFFAOYSA-N	450.561	3.049	30	40	JGEB	
O=C(NC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Br)cc1	35176923	ZATWETPPFFQDAO-UHFFFAOYSA-N	481.397	3.047	30	40	JGEB	
COC(=O)c1cc(OS(C)(=O)=O)c2n1CCc1nc3ccc(Br)cc3c(C#N)c1-2	35615843	VUFNNFGKJJMIRF-UHFFFAOYSA-N	476.308	3.019	30	40	JGEB	
CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1Cl	40159005	KOUONJHSOMTPQP-UHFFFAOYSA-N	463.943	3.130	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	102581587	QOHBUDGHEURBJH-NXLSWJSLSA-N	498.551	3.375	30	40	JGEB	
Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408967922	VSMQWSDIJMPEKQ-MYYYXRDXSA-N	482.587	3.207	30	40	JGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3c(CC)cccc23)C1=O	409137126	UCDPSOGVJRUZEQ-HRVJUDJTSA-N	451.548	3.168	30	40	JGEB	
Cc1ccc(S(=O)(=O)N(CCCO)C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	2685767	YAIYZBXJEQCEIX-HXUWFJFHSA-N	480.586	3.179	30	40	JGEB	
COc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccccc3C#N)cc2)cc1OC	8723846	ABFDJJQXWQMURH-UHFFFAOYSA-N	451.504	3.306	30	40	JGEB	
COc1cccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c1	13388791	WEYGJZOCMZNEDI-QXMHVHEDSA-N	470.507	3.112	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20461543	UQJRXMVITFQELU-MUUNZHRXSA-N	489.572	3.302	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506761	RJTGLWZWLXDOBU-ZWTLYLSISA-N	483.384	3.432	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC	102713846	MNGDHDJCNOSQLB-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(Br)cc1OC	205746350	BIJZXASVRVVFQC-RIYZIHGNSA-N	454.298	3.069	30	40	JGEB	
O=C(O)c1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1	409364050	WBIQJICFLJKDEW-UHFFFAOYSA-N	460.402	3.170	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4788398	IHCFMTBDKISOGP-JVMOKEISSA-N	492.912	3.051	30	40	JGEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(Cl)ccc2c1=O	8750402	BDNRWPMHNZJNNN-UHFFFAOYSA-N	486.937	3.448	30	40	JGEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1OC	9579808	UXVUVMCJEMRKHY-QWFCFKBJSA-N	489.576	3.227	30	40	JGEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2S(C)(=O)=O)cc1OC	9633685	SOMKKSQEIFFKDY-IBGZPJMESA-N	459.564	3.485	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)c1	103904069	MPMFKXCWRBKSFR-MOBKVPTQSA-N	454.523	3.004	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	409021254	ZPDRTQVNZIHAMI-HGLKBHAMSA-N	468.325	3.458	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	409072946	FNBLJLHMVOHLRW-XSFVSMFZSA-N	475.457	3.400	30	40	JGEB	
COC(=O)/C(C(=O)[C@H](N)CO)=C(/O)[C@@]1(C)[C@H]2CC[C@@H](C)C[C@H]2C=C(C)[C@H]1/C=C/C=C/C[C@H](C)O	952844727	PZBMKJNJSUCGAK-IFJIWQOISA-N	475.626	3.378	30	40	JGEB	biogenic,in-vitro
COC(=O)[C@@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)O)[C@]3(C)C4=C(C)[C@H](c5ccoc5)C[C@@H]4O[C@H]3[C@@H](O)[C@@H]12	4921247	KGOYBAJIWVVEJU-DDSUTGKHSA-N	484.545	3.263	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557022	VXYPDRYWYIZGOX-SANMLTNESA-N	464.518	3.221	30	40	JGEB	
CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@@H]1c1ccccc1	9727234	MXNXYIDYYASROX-OAQYLSRUSA-N	474.473	3.279	30	40	JGEB	
N#C[C@@H](C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1	13145705	LAGWSNSYPKBCJM-IBGZPJMESA-N	471.535	3.460	30	40	JGEB	
Cc1cc(=O)c(C(=O)OCC(=O)Nc2ccccc2C#N)nn1-c1cccc(C(F)(F)F)c1	13986628	FILBFRMRYKBEIC-UHFFFAOYSA-N	456.380	3.227	30	40	JGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCCN2CCCC2=O)ccc1Cl	16045475	VHUYAPHBSSYJCE-UHFFFAOYSA-N	475.998	3.464	30	40	JGEB	
COc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)c(OC)c1	20573632	AZRPNRYRMGTGAT-UHFFFAOYSA-N	468.579	3.417	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(C)c(SCC#N)s3)CC2)cc1	48310584	KCPVIVFGQVXWAP-UHFFFAOYSA-N	450.611	3.415	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	408548254	FFSLPFRCPUXQIU-UDWIEESQSA-N	494.500	3.157	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(N(C)C)c(C(N)=O)c3)C[C@H]1C)C2=O	524731090	JXESJRMADVGVOQ-YDBLSZJJSA-N	499.951	3.441	30	40	JGEB	biogenic
COC(=O)[C@@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)O)[C@]3(C)C4=C(C)[C@@H](c5ccoc5)C[C@H]4O[C@H]3[C@@H](O)[C@@H]12	4921240	KGOYBAJIWVVEJU-DNYHNPOJSA-N	484.545	3.263	30	40	JGEB	
CCOC(=O)[C@@](C#N)(CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	5046570	ANTBCUXMEHZINS-GRTITKRPSA-N	463.447	3.343	30	40	JGEB	
CN(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9433807	BLLKPMHBJDHWNK-OYGPHJITSA-N	475.589	3.453	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OC)ccc3n2C)cc1	11726376	UICQMUBCVAKNQF-GHVJWSGMSA-N	457.577	3.352	30	40	JGEB	
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)CC2)n1	36386262	VURSHBIVOCIPDC-UHFFFAOYSA-N	494.596	3.195	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101300050	CPOHNVIKXJRJGY-RRQHQGNBSA-N	464.012	3.250	30	40	JGEB	
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103406701	PYWKBQPXEZYRDD-CWSCBRNRSA-N	482.299	3.377	30	40	JGEB	
C/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1/N=C(\C)c1ccc(OCC#N)cc1	105770243	QPBMRPCNUGGDGX-XMNIYWFMSA-N	495.561	3.289	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OC(C)=O	409341541	FCYVHWCBPSPWMQ-UHFFFAOYSA-N	466.675	3.334	30	40	JGEB	
Cc1cc(C(=O)O)ccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409369963	IHXPSRLQVJTDFP-FSJBWODESA-N	461.312	3.444	30	40	JGEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	2257129	SSKBCVSIWDZMNJ-CCVNUDIWSA-N	452.474	3.390	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(N(C)C)cc1	4761097	ZJRYYEYHYBXSAF-FQQGMQMYSA-N	484.593	3.334	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	9019921	OTZFIRFRTQQBIM-QHCPKHFHSA-N	450.535	3.223	30	40	JGEB	
CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	12883253	KBYRHFAACISZRS-QJYRWDQDSA-N	453.447	3.026	30	40	JGEB	biogenic
COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O	58882356	DFLYRNGSKJOBMV-PZLPMSIKSA-N	476.529	3.238	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100975320	MOPXMYPHCJLFGI-QKDOTCOFSA-N	451.957	3.377	30	40	JGEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301778	OVTIKJJPBVBZLM-FZVFMAQTSA-N	464.996	3.324	30	40	JGEB	
COCCn1/c(=N\C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102751986	DXEHJCACEFJMJA-XDVRJGRWSA-N	473.920	3.270	30	40	JGEB	
Oc1c(Br)cc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1Br	245263932	BPMJQFRJUKSNRC-UHFFFAOYSA-N	475.116	3.129	30	40	JGEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OS(=O)(=O)c1ccccc1	409063784	ABKOGWDHBGSBNR-UHFFFAOYSA-N	460.504	3.311	30	40	JGEB	
C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409126365	NPNLDDMKGPKVEQ-QGZVFWFLSA-N	476.323	3.324	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	409327482	UPOZIPGWOQPHBP-CYBMUJFWSA-N	457.328	3.419	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1	409363833	UPRKOMZXNJXFBY-KRWDZBQOSA-N	465.579	3.372	30	40	JGEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)cc1	2254215	PNMWBLDAKBWFTL-OKCVXOCRSA-N	465.517	3.425	30	40	JGEB	
CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC#N	3348806	JLYXBNDOGUFDEO-KRWDZBQOSA-N	479.352	3.030	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8964598	JARSTTBTVULVRV-OAQYLSRUSA-N	471.506	3.336	30	40	JGEB	biogenic
CN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9160885	ZISGHRIVKVOBMH-QMTYFTJSSA-N	458.470	3.321	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C)c1	10000920	ZKGJHQXPNIEQHH-UHFFFAOYSA-N	481.578	3.451	30	40	JGEB	
C[C@@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2	12640498	TVFGXOZKZLWVIV-MRXNPFEDSA-N	488.635	3.349	30	40	JGEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCOC2=O)c1	13020970	OWQGZGXOUVMHMM-IBGZPJMESA-N	465.911	3.202	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20218948	ITJUZCHWBWEGHL-REJWQLKLSA-N	496.560	3.387	30	40	JGEB	
CC(C)c1nnc(NC(=O)CSc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)s1	20550481	IIXLCLDWYNWYMX-UHFFFAOYSA-N	455.569	3.080	30	40	JGEB	
Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	59417900	DGKWYCBISJRUOB-NLRVBDNBSA-N	459.554	3.051	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101307213	RLIREPWMNRUIHU-RQIDFLJBSA-N	450.969	3.193	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102574043	FLCDFQZGCPHLHY-YDJIHCHBSA-N	468.466	3.267	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC	102868799	YJTVKMXBEMOACC-AYWGPLOBSA-N	483.517	3.323	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1	409036044	REZGYVYJEYGKHR-ODFZLOHPSA-N	460.555	3.363	30	40	JGEB	
Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O	3954279	LGKSNCHFKPHIJM-UHFFFAOYSA-N	470.455	3.122	30	40	JGEB	in-vitro
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	8818111	BIBUIHLYQNZELD-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1	9359022	KIWDUKNIFIJHKW-HXUWFJFHSA-N	497.460	3.164	30	40	JGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1	13006410	BYDNGIXUCKEGQL-UHFFFAOYSA-N	468.575	3.390	30	40	JGEB	
Cc1c(/C=N/c2ccc(C[C@H](O)N3CCOCC3)cc2)c(O)n2c(nc3ccccc32)c1C#N	32099458	DMMPZNUAPGTSCK-BATDETSNSA-N	455.518	3.317	30	40	JGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cnn(-c3ccc(OC)nn3)c2C(F)(F)F)c1C	40059652	CVZHCIDUELTSFD-UHFFFAOYSA-N	463.416	3.334	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972561	DQKFTXXEEYZJDX-QAYQYMSWSA-N	461.540	3.338	30	40	JGEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2)cc1[N+](=O)[O-]	4082504	QWBWENUSCRNMLO-SRZZPIQSSA-N	457.424	3.420	30	40	JGEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(NS(C)(=O)=O)cc1	8695384	OVQXCPNLEJMLAK-YZSQISJMSA-N	472.619	3.060	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1C	9235824	CMFUVRRYORSESG-NRFANRHFSA-N	462.506	3.283	30	40	JGEB	
N#CCCN(C(=O)COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(F)cc1	12850284	QZJNOMOWBHOHRA-UHFFFAOYSA-N	450.470	3.032	30	40	JGEB	
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)ccc1OC	13095613	IMMBHPJDIXCKKX-ONNFQVAWSA-N	473.547	3.475	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	20310059	OMKRICDKCVIAEF-OAQYLSRUSA-N	453.495	3.447	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1	23956432	NCUDMGVAEKYWHB-UHFFFAOYSA-N	472.567	3.239	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	101287934	FAUUSPOFKRQHOJ-NXLSWJSLSA-N	462.546	3.395	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2OC)c(C)c1	102857314	RCDRZEKPDFQYNA-MOBKVPTQSA-N	454.523	3.004	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	102876627	WZXVLASOJWRCOV-PGVNHDJNSA-N	490.472	3.343	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)OC	408777209	WTHXVKVGQVVHSH-LDADJPATSA-N	454.866	3.287	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409023907	MTFGMJAKCVQUSS-WOJGMQOQSA-N	453.882	3.200	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1	720810	QREWKXHMCOBCAU-QFIPXVFZSA-N	463.490	3.275	30	40	JGEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC	8917546	XONXSJFGDHSNEK-UZUQRXQVSA-N	495.553	3.489	30	40	JGEB	
O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	9585823	OTXBPDMWNNSDCX-AWEZNQCLSA-N	469.313	3.134	30	40	JGEB	
Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(C)c1C	13109348	BLDYDPMOJZZGBI-UHFFFAOYSA-N	482.650	3.113	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1C	20309855	WQXFYBHWEZVVFH-QFIPXVFZSA-N	454.498	3.059	30	40	JGEB	
CCOCCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)C(C)(C)C	33410087	OBOGYPYEFRSATM-BXJGCXJASA-N	464.534	3.056	30	40	JGEB	
Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	36386352	RJSMLPMYHQZZKS-UHFFFAOYSA-N	498.634	3.394	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310166	FNUSHNOODBJJFY-BFNGYNHWSA-N	498.985	3.340	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1OC	102504152	MRBYJLVCGDEZFY-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(CC#N)c4ccccc34)c2=O)=N1	409031061	GFDNNSFRINFBDX-WLGHQHAYSA-N	482.565	3.277	30	40	JGEB	
CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)c1=O	1100625	CLDIIMSWDGUDEF-BRJLIKDPSA-N	450.886	3.338	30	40	JGEB	
CCOC(=O)c1nnn(/N=C/c2ccccc2)c1OCC(=O)c1ccc(Br)cc1	1417722	NMJZDJSWDGFSTQ-WSDLNYQXSA-N	457.284	3.361	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557188	RETLIIRLYVVGNQ-AREMUKBSSA-N	464.518	3.139	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cncc(Br)c1	12617164	YDKPSEVFSDCNMB-UHFFFAOYSA-N	451.346	3.347	30	40	JGEB	
CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)C(=O)O	12888816	KGBWCBANTUTKBI-HEFXYJHBSA-N	499.516	3.323	30	40	JGEB	biogenic
O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	15223934	QSVQWKASDIVOJM-HENWDCPTSA-N	454.118	3.448	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccs1	20219720	ACUWOZXOPCDCJW-LJQANCHMSA-N	459.568	3.400	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(O)c1	20309496	GIGNDYXXGLFROW-XMMPIXPASA-N	480.561	3.435	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	20561957	NIKGDTUCQBHUSZ-YMPJLZLPSA-N	457.523	3.356	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OC(C)C	102377743	ZCMDZRKGOGOHAH-SBXHHDGASA-N	479.577	3.321	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118919412	BKULYGKWNYMZML-JWUMPEAXSA-N	490.597	3.117	30	40	JGEB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@H]1CC[C@@H]2O	252695410	ZORLAUXHJZVUJM-FKIULOKRSA-N	458.555	3.290	30	40	JGEB	biogenic
C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC	409085368	OHQQSACEHOAMGB-PTNGSMBKSA-N	494.363	3.427	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409408144	PPRHWQKOPPJFMO-SNHGZMDHSA-N	492.444	3.232	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	8815744	PREFVUWJICBTAX-KGENOOAVSA-N	459.502	3.276	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8896460	UBCPVLRXFWHVFR-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1	9044880	YTUYGNCVYYGGPX-MRJHHRETSA-N	454.523	3.086	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)c1OC	9177358	HHLNRYKKRHPPIF-MRJHHRETSA-N	480.517	3.442	30	40	JGEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1	11774669	CEOMPPHWHKJRPL-UHFFFAOYSA-N	474.583	3.432	30	40	JGEB	
COc1ccc(/C=C2\Oc3c(CN(C)C)c(O)c(CN(C)C)c(C)c3C2=O)c(OC)c1OC	11865247	SVTQYDQSNWOEED-ODLFYWEKSA-N	456.539	3.466	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	13712072	QMIQSTBTLOKXLM-KLAYFECZSA-N	472.636	3.323	30	40	JGEB	
C[C@H](O/N=C/c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	15367251	BNFYDAFYFGFNSA-FVQJWRHTSA-N	470.378	3.266	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	17146927	NGXPGJSGYMXYEE-NRFANRHFSA-N	471.506	3.254	30	40	JGEB	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	19858559	HIBTZXAZKZYBSE-WVFSVQOHSA-N	481.526	3.411	30	40	JGEB	
COc1cc2c3c(c1Br)CN(C=O)CC[C@]31C=C(Br)C(=O)C[C@@H]1O2	22060154	BMAIEDSRZQHEEY-WMLDXEAASA-N	457.118	3.070	30	40	JGEB	in-vitro
COc1ccc(C)cc1/N=C1\SCC(C)(C)N1C(=O)C1CCN(c2ccc3nnnn3n2)CC1	22961617	SAIUSHBDZVSWIQ-GYHWCHFESA-N	480.598	3.094	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	97513865	MWAMQRALJMWUQQ-UHQTYDMFSA-N	495.376	3.093	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	102861154	JTXYNHPJEVWNHV-IAMBOQNYSA-N	480.952	3.050	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(N(C)C)cc1	4761115	ZJRYYEYHYBXSAF-VZPUWSDOSA-N	484.593	3.334	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1[C@@H]1COc2ccccc2O1	9257678	QLIISMNSFZWHQI-YWZLYKJASA-N	477.546	3.443	30	40	JGEB	
C=CCNC(=O)NC(=O)CSc1nnc(COc2ccccc2-c2ccccc2)n1CCOC	9630794	RDCKRHJMJXYJAH-UHFFFAOYSA-N	481.578	3.274	30	40	JGEB	
COc1cc(/C=N/Nc2nnc(S)n2N)ccc1OCC(=O)N(c1ccccc1)c1ccccc1	13915112	ZVBNKLVKDRKTOI-CVKSISIWSA-N	489.561	3.479	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	18154688	IZXLCYMACJSUJK-MAVBTGMRSA-N	473.576	3.207	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	19861543	SCXLWWHZPCJBSH-MHZLTWQESA-N	459.546	3.212	30	40	JGEB	
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1Cc1ccccc1	27094349	YIHZKJHNOMQXRC-UHFFFAOYSA-N	462.575	3.172	30	40	JGEB	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191469	AIZXTFPQLWFCRE-UHFFFAOYSA-N	481.534	3.083	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102524652	MVORQRAEJQGBNO-MOBKVPTQSA-N	465.506	3.047	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)ccc2O1	102771350	CEGNKASTATTZLW-FIMCBBJJSA-N	459.502	3.424	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102926745	CENMRLDGGNKQQM-MRJHHRETSA-N	453.495	3.285	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	409002143	YECYOJAKZLILNS-NLZIUFDSSA-N	490.581	3.241	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(N)=O)c2ccccc12	409282384	OKEOPUHVWKNNPQ-UHFFFAOYSA-N	452.312	3.098	30	40	JGEB	
Cc1cc2cccc(C)c2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)N2CCOCC2)C=C1	409415961	NNTCNDLFVGDHEH-UHFFFAOYSA-N	471.604	3.214	30	40	JGEB	
C=CCOc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)C2)cc1	8739832	CIQPGJXHJXCLOH-QFIPXVFZSA-N	455.423	3.145	30	40	JGEB	
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](OC(C)=O)C[C@@]21C	8789006	GTECTIGXIMGLJQ-YIEQOVFOSA-N	476.541	3.037	30	40	JGEB	biogenic
C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)Nc1ccc(C#N)cc1	9465240	NBEAQKHRAUXIDV-GFCCVEGCSA-N	473.356	3.324	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)n(Cc2ccc(F)cc2)c1C	12521078	YXQBUAWTWQINOP-UHFFFAOYSA-N	498.536	3.331	30	40	JGEB	
CN(C)c1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1	15135179	PMPVZXMNCYWUAH-KGENOOAVSA-N	476.515	3.190	30	40	JGEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21	20023481	ZPCHPQCCNOILNR-UHFFFAOYSA-N	487.581	3.074	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33655449	GICNNIUOJMAASR-CQSZACIVSA-N	472.596	3.080	30	40	JGEB	
COc1cc([C@H](C#N)NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC	58223562	ISRPWHTVWRQBPT-FQEVSTJZSA-N	470.485	3.406	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102530838	GAUQGBUOJNGKSR-AYWGPLOBSA-N	484.549	3.139	30	40	JGEB	
O=C(COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	108335224	JMKBYCXKJJPTSS-OKZBNKHCSA-N	461.584	3.245	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409359623	XAMIJSAJBJDYPO-UHFFFAOYSA-N	485.953	3.477	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	9085943	DWAXUCFGEIQCAF-QHCPKHFHSA-N	450.535	3.304	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	9270820	OXQMAPBPKVSNCK-OAQYLSRUSA-N	477.521	3.389	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(C)c21	9489661	QZGPCDDNFKKJBH-LOPSRCOCSA-N	483.615	3.183	30	40	JGEB	
Cc1c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)oc2ccccc12	9634088	VTECHFBYNNFYPW-UHFFFAOYSA-N	455.492	3.007	30	40	JGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NN2C(=O)N[C@](C)(CC)C2=O)c1	12914718	MDOHWTVDNFRJLS-JOCHJYFZSA-N	490.969	3.087	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1	16944275	ZHMKQDUVMGQZPM-OAQYLSRUSA-N	456.564	3.366	30	40	JGEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCN4CCOCC4)c3)c(=O)c2c1	20745330	BZXAFHLBZNIEBM-UHFFFAOYSA-N	476.577	3.101	30	40	JGEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br	408566396	FOCHQLITHKOQBD-ZHUQFMPJSA-N	456.296	3.029	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc2ccccc2o1	8893246	HBTHQDOHGRGXOD-QFIPXVFZSA-N	450.466	3.482	30	40	JGEB	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCc2ccccc21	9263720	MIZKCVGHJLXVBL-UHFFFAOYSA-N	451.527	3.466	30	40	JGEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)NC(C)C	9540305	IXPMKOSBNKUGPM-BXUPFMGTSA-N	483.540	3.145	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1	10041118	BJDNTVYQWNZQNJ-UHFFFAOYSA-N	485.541	3.281	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c2ccccc21	20677015	INACOJHBPMVKOT-PVPMGCCUSA-N	460.486	3.214	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)ccc2O1	102771167	OXIGEPBXAJQPFB-KZVIGXRYSA-N	459.502	3.424	30	40	JGEB	
CCOc1ccccc1OCC(=O)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	103026999	LZPBLAAMSBMONS-GBWQBGJGSA-N	477.608	3.366	30	40	JGEB	
C=CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC	408885827	BKXVXGYTTOHJPZ-XDHOZWIPSA-N	472.304	3.177	30	40	JGEB	
C[C@H](C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O	3341219	LNPCIGDAILLAGC-CYBMUJFWSA-N	451.504	3.055	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	8737956	PUZCCGKWANFGBN-FQEVSTJZSA-N	458.511	3.144	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	9282199	OPWHUERUJTYVMK-DEOSSOPVSA-N	480.561	3.338	30	40	JGEB	
NS(=O)(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1	20575839	IKJNKMVYVHFRCZ-WQRHYEAKSA-N	493.563	3.021	30	40	JGEB	
CC(C)c1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20591943	JDFGNAOMXWJIEW-UHFFFAOYSA-N	454.596	3.439	30	40	JGEB	
COc1cc2c3c(c1Br)CN(C=O)CC[C@@]31C=C(Br)C(=O)C[C@@H]1O2	22060146	BMAIEDSRZQHEEY-YOEHRIQHSA-N	457.118	3.070	30	40	JGEB	in-vitro
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)c3C#N)c2C)c1	48303074	IIBLDXBICZCEMM-UHFFFAOYSA-N	493.545	3.073	30	40	JGEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)cc1OC	205735244	XVULFVOAEFNVBA-OVCLIPMQSA-N	468.325	3.458	30	40	JGEB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)c1	708063	DLWHSWMQKUVFPL-XCVQFEFZSA-N	451.478	3.397	30	40	JGEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(Cl)cc1	2369943	XQUGKPIYOMZTIE-IBGZPJMESA-N	469.954	3.023	30	40	JGEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(-c3ccc(F)cc3)[nH]2)cc1)N1CCOCC1	3273035	ULJKSEUNYCFLPJ-BUVRLJJBSA-N	487.582	3.162	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	8859386	NSQQTPJUHIZAPB-JOCHJYFZSA-N	486.952	3.268	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20263686	QPGYLKDGACVEDB-QHCPKHFHSA-N	450.535	3.386	30	40	JGEB	
COCc1cc(C)nc(N/N=C\c2cc(OC)c(OCC(=O)OC)cc2Br)c1C#N	32109670	ABWPPBZLXBMUDK-AQHIEDMUSA-N	477.315	3.177	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1C	102866181	FEFAIXYJUKIENJ-OBVHCKHUSA-N	480.496	3.266	30	40	JGEB	
CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCN1CCOCC1	104359480	CKBQJFKIMWNHNW-YMVPSHTBSA-N	482.606	3.378	30	40	JGEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224791234	OJIGUJHJCMSMTP-UHFFFAOYSA-N	450.469	3.088	30	40	JGEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409351798	AYVHHYVRVIZYCH-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	2489289	WXEMWWDBFZBQKO-YMGMXPECSA-N	488.540	3.312	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1	2723528	ITDWLWWFRWXIBR-UHFFFAOYSA-N	484.534	3.369	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1	4767187	QSKPBKCTDZXCHQ-GMVOTWDCSA-N	456.495	3.468	30	40	JGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1	8741864	MEKCQGVWBWLOML-BTZNOAQDSA-N	461.341	3.408	30	40	JGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1	8742452	DFOFVHLVWYUDBN-NHFXJNLRSA-N	487.350	3.204	30	40	JGEB	
C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S1)c1cccc(OCC(=O)O)c1	9493045	NYZCJKDHTMKTOO-CMPFEXHJSA-N	468.535	3.107	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OC	38255167	SRTADZLKCJYOGP-NPMXOYFQSA-N	466.534	3.167	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(I)cc1	102883105	ZRTJSSPKRQJDGE-UYTDBDHRSA-N	467.259	3.261	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8695044	DTVSYYQGGSBRKR-JOCHJYFZSA-N	465.506	3.204	30	40	JGEB	
CC1=C(Br)C(=O)C(Br)=C/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1	8757382	HREPANIWRVGMHF-LFIBNONCSA-N	464.091	3.255	30	40	JGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1	10339266	OYIGQENACMOOBV-QFIPXVFZSA-N	458.514	3.229	30	40	JGEB	
CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)NC(=O)N[C@@H]1c1cccs1	16050407	NBUOLKNLCVRJSS-FGBWHXJSSA-N	497.529	3.087	30	40	JGEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	19727456	WFYVXASYNUSJTP-NBEPNCHPSA-N	457.523	3.356	30	40	JGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@@H](C)C[C@@H](C)C1	20416481	LSOFEFTWRUJROZ-CALCHBBNSA-N	495.646	3.166	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504053	WYVSPVJANSXTQW-DGJSXLQFSA-N	464.996	3.188	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100875698	IPNCPBZADDGIPN-LCUIJRPUSA-N	461.568	3.315	30	40	JGEB	
COc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc1CN1CCSCC1	2797820	IRLUVQIUSDTRLT-ZMOGYAJESA-N	453.568	3.251	30	40	JGEB	
N#CCCN(C(=O)COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1ccccc1	3343852	FCMSCVHHAWLBMQ-QFIPXVFZSA-N	457.486	3.337	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8895426	DJDHGLPMARJXIP-XMMPIXPASA-N	478.545	3.067	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	8920398	OOGRUEDATVRUCI-MRJHHRETSA-N	453.495	3.367	30	40	JGEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C	8926739	CNVUJTIECRUBBR-XMMPIXPASA-N	479.577	3.335	30	40	JGEB	
N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)sc2c1CCCC2	8943305	WHPCMCGQOONDRQ-UHFFFAOYSA-N	454.577	3.322	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C(=O)OC)ccc3n2C)cc1	11726374	OXEANOMBCPHHOC-WCWDXBQESA-N	485.587	3.130	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1c(Cl)nc2sccn12	15906084	XDKHHHSMXIKFMG-VCHYOVAHSA-N	454.921	3.188	30	40	JGEB	
Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1cccc(Br)c1)O2	20591415	JMKNECTZLPQKGY-MOSHPQCFSA-N	473.367	3.189	30	40	JGEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@@H](C)c2ccccc2)cc(C#N)c1=O	23658867	AEWHFXIJUWVNSR-SFHVURJKSA-N	491.519	3.383	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100880971	AXTMUAAUIIOBNV-OPAWIXSSSA-N	459.593	3.450	30	40	JGEB	
NC(=S)N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1	217038778	RSJOSLDHUYKMBE-FSJBWODESA-N	462.984	3.491	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@@H]1C[C@@H]31	1529292923	YOXXVHHPQYLVPN-FKEGGHQTSA-N	466.129	3.304	30	40	JGEB	
Cc1c(C(=O)OC(C)C)sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c12	1787518	UJCOPKAHXAZCKQ-UHFFFAOYSA-N	456.549	3.392	30	40	JGEB	
O=C(Oc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	8427155	KQWPVRCBNRCURT-FSJBWODESA-N	460.358	3.352	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl	9046367	BAGGMFPMCAJGIJ-MRJHHRETSA-N	474.941	3.349	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N[C@@H]2Sc3cc([N+](=O)[O-])ccc3N2C)cc1	9404135	NDRSEFVYMJJIFT-NRFANRHFSA-N	474.564	3.213	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556919	QYZFQNDWCQSIEA-DEOSSOPVSA-N	454.910	3.476	30	40	JGEB	
C=CCOc1ccc(C2=NO[C@](CC(=O)O)(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC	16033253	WVJLJVIDVNOFEO-XMMPIXPASA-N	452.463	3.439	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505561	SVDIZXNHQBFSEB-JLBSRVSVSA-N	456.923	3.462	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N	409282922	HVQLNJIQMUKAPW-UHFFFAOYSA-N	472.255	3.169	30	40	JGEB	
COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3C#N)s2)cc1OC	8626970	KUXQRMFEQLRQJN-UHFFFAOYSA-N	450.520	3.305	30	40	JGEB	
CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	9284909	GLMFAVDOJYJJFG-UHFFFAOYSA-N	457.552	3.250	30	40	JGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2cc(Br)ccc21	10059128	ZINFIQGETLYNJH-FQEVSTJZSA-N	461.268	3.359	30	40	JGEB	
COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	12567034	AVVAQCVDXUUWLG-VWLOTQADSA-N	490.585	3.253	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2cccs2)cc1OC	18200566	CXEAITITJDVVEN-BUXKBTBVSA-N	451.504	3.100	30	40	JGEB	
C=CCn1c(C)nnc1SCc1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1CCCC	21977284	UCTHUWFSVATVJA-UHFFFAOYSA-N	465.583	3.113	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192909	KKFJLCILGNKHBT-RUZDIDTESA-N	467.953	3.391	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32639198	RKZQHZHJAAJKGD-MAVJWVOHSA-N	486.493	3.266	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310171	FNUSHNOODBJJFY-WGICHRRSSA-N	498.985	3.340	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314186	DLICKNVPJCHVHI-DZNXQGIDSA-N	468.959	3.155	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc(Cl)cc3nc2O)[C@@H](O)c2ccco2)cc1	104295276	AOFZSBFZBLTBOC-FVBVXOILSA-N	472.910	3.306	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c([N+](=O)[O-])c1	409294958	NGTMLJAQXKUEGF-UHFFFAOYSA-N	489.282	3.064	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OCC	409358468	UPIXKDILOJMXGK-OAHLLOKOSA-N	451.479	3.052	30	40	JGEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(F)c(F)c2F)cc(C#N)c1=O	3407870	HVUMFPUYMUDTRC-UHFFFAOYSA-N	485.418	3.032	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	9030791	WCJAZASVYGUOJY-YJADQXIJSA-N	492.528	3.029	30	40	JGEB	
C#CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1OCC	9252554	LNGTXOUKIJHERS-PKTZIBPZSA-N	458.518	3.022	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1F	9557138	XPBWBVWJNOABPB-IVCQMTBJSA-N	450.466	3.022	30	40	JGEB	
Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc12	13040864	XUEZKANDOWKDEX-UHFFFAOYSA-N	471.608	3.081	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1[C@H]1COc2ccccc2O1	13128520	QLIISMNSFZWHQI-MGPUTAFESA-N	477.546	3.443	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	20264863	CRGRDXJUAXSDHN-QHCPKHFHSA-N	492.528	3.361	30	40	JGEB	
COc1cc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)ccc1OCc1ccccc1	24138896	QOURTFBALONGMK-MUUNZHRXSA-N	498.539	3.229	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1OC	32502619	HHQBVOMVICYGMJ-JFHYSVCESA-N	480.995	3.201	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](CO)NC(=O)c1ccccc1Cl	95117302	TXZZYUIJHOHRRJ-HNNXBMFYSA-N	493.014	3.077	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314185	DLICKNVPJCHVHI-PKBLUPHSSA-N	468.959	3.155	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	408596668	SQUFVIVUMGJSIO-UHFFFAOYSA-N	495.605	3.493	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	9373806	SSZCWXFLVOBMJC-AYWGPLOBSA-N	466.534	3.230	30	40	JGEB	
C=CCSc1nc(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1	13143234	HKZVJYVHSHXPCH-SFHVURJKSA-N	452.488	3.493	30	40	JGEB	
Cc1c(C(=O)C/C(=N/O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-]	16957367	VJKZYNMNGDXZFC-OYKKKHCWSA-N	483.695	3.417	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)n(Cc2ccccc2)c1C	21740824	NSMGBERRJVJUPX-UHFFFAOYSA-N	483.619	3.401	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1cccc(C)c1	96306070	LGAAZHFAOKAKDC-RXVVDRJESA-N	459.531	3.460	30	40	JGEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	103613055	YPSDOVQLKNMVQX-LVWGJNHUSA-N	496.566	3.322	30	40	JGEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1	408720804	DLZHOCGIGOEREO-FMCGGJTJSA-N	471.437	3.218	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)O	408847229	MHVSLIVWHYWQBI-LICLKQGHSA-N	486.933	3.372	30	40	JGEB	
COc1cc(/C=N/N2C(=O)CN(C(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	408973775	BPFRQXHXJVTEGO-NGCBVDFASA-N	487.553	3.324	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O	409294072	NISOEAMCZSHTQX-SNVBAGLBSA-N	475.255	3.110	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	409356853	OFSNRNMAFMBRCW-UHFFFAOYSA-N	461.390	3.380	30	40	JGEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1	4258912	ZMLKCJHMDDSTID-FXAWDEMLSA-N	456.477	3.371	30	40	JGEB	biogenic,in-vitro
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc([N+](=O)[O-])ccc3n2C)cc1	11726408	GMJAQTJWGSXSQK-QURGRASLSA-N	472.548	3.252	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1	13843519	PSOKAEUBKTUWEE-MAVBTGMRSA-N	475.592	3.295	30	40	JGEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@@H]1C2	20612366	HKCGPXDYAIWCMR-NVLKBQSFSA-N	468.594	3.060	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33737225	OZLLHAOROKTZIN-NRFANRHFSA-N	495.605	3.284	30	40	JGEB	
COc1ccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	35400005	RHLUTBONLSKOPU-UHFFFAOYSA-N	485.591	3.082	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	35898309	NIKGDTUCQBHUSZ-KAWZKRMWSA-N	457.523	3.356	30	40	JGEB	
CCc1cc(Br)ccc1NC(=O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccccc1	101122827	KRGIGMUAYRTBLS-KRWDZBQOSA-N	468.351	3.496	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102369275	RLGXUGJAMNHBFV-ZHHPLPSFSA-N	465.550	3.013	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl	102927302	YVNRSXHQTQSXQF-JBCNATCCSA-N	474.916	3.242	30	40	JGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)o1	409148403	PPHXFGPVGFRLRR-RGEXLXHISA-N	459.549	3.234	30	40	JGEB	
CN1C(=O)[C@H]2[C@@H](N=C(Oc3cccc(/C=N/c4sc5c(c4C#N)CCCC5)c3)N2C)N(C)C1=O	409336676	PEMMXNQEWRFJRQ-LBUNLWJMSA-N	476.562	3.148	30	40	JGEB	
N#CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409360177	YVICDBOWJSVAAW-UHFFFAOYSA-N	478.100	3.412	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9216393	WFQIJQTXNBZGIU-JBASAIQMSA-N	477.471	3.275	30	40	JGEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2nccn2C)NCCc2c[nH]c3ccccc23)n1	18077312	WWFZLUKIMTZETE-UHFFFAOYSA-N	462.583	3.227	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	20676815	ABBFTPAQEPOIMU-JOCHJYFZSA-N	454.571	3.354	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1F	26532827	AFVFEMHYIOXTSK-QFIPXVFZSA-N	454.498	3.140	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)c1ccccc1	32639557	YTVYLNHUVPQMFJ-XSAFGROZSA-N	498.367	3.206	30	40	JGEB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c2cccnc12	32932382	HSWMGILCXWIFBU-UHFFFAOYSA-N	488.591	3.295	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	35898317	GGMCUTIAFABYPX-UPKQVVFYSA-N	471.550	3.278	30	40	JGEB	
CCC1=C(C)CN(C(=O)NCCc2cccc(S(=O)(=O)/N=C(\O)NC3CCC(C)CC3)c2)C1=O	67665082	XBXROPCBZLGQMA-UHFFFAOYSA-N	490.626	3.278	30	40	JGEB	in-vitro
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301234	HIHXQSFDBAJMMG-BEXULBFXSA-N	487.647	3.386	30	40	JGEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101316751	FTLOMEIOLVLOSI-IGQVJXEMSA-N	481.640	3.326	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1C	103976419	QOSTWRMUXJMSPB-MRJHHRETSA-N	454.523	3.004	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108993353	GYDFMHJLOJQPAR-OAQYLSRUSA-N	495.605	3.284	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C(=O)NC1=S	408901870	IDICOBPRJLMKLO-DEDYPNTBSA-N	458.543	3.401	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCCn3nc(C)c(C)c3C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294676	TXMKAIXKMWGKLI-LJQANCHMSA-N	493.641	3.240	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1	9329885	DXAXEQKFQLICQI-MRJHHRETSA-N	453.495	3.367	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1	13567146	UVOAEPVVUWTHOC-UHFFFAOYSA-N	465.554	3.210	30	40	JGEB	
Cc1cc(C)nc(N/C(=N\C(=O)CN2C(=O)c3ccccc3C2=O)NCc2ccc(Cl)cc2)n1	17124533	TYZBTISXMYDWDR-UHFFFAOYSA-N	476.924	3.127	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	33804098	NDEIPTGPBLIWOR-YIILKADPSA-N	489.590	3.310	30	40	JGEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21	35369316	SIKXUJGIMDPMLF-MOXWOTFGSA-N	452.308	3.111	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102727140	HYYLCYJSVLFUAO-WOOAAIBNSA-N	489.366	3.450	30	40	JGEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	137476437	NLTZKKWSLMIBDE-NBEPNCHPSA-N	487.549	3.364	30	40	JGEB	
C=CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)c(OC)c1	9245449	UOJQCOGOSXCFKM-UHFFFAOYSA-N	487.622	3.156	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	9339724	UQJCYEUCGKPDNE-VZIOXZNFSA-N	494.544	3.121	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(C(=O)OC)cc1	16805791	VFWHZZSRYZWMLL-HSZRJFAPSA-N	496.560	3.411	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20192133	CGGWJNBOGODMOB-HSZRJFAPSA-N	464.518	3.163	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nccs1	33606550	CVBZESLUXLLZKB-UHFFFAOYSA-N	493.412	3.344	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	101306968	DGWXZZVVQNXIGL-OAVRJRIGSA-N	450.969	3.193	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101307309	FHYUFRFEGBAUFK-OAVRJRIGSA-N	466.968	3.029	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1OC	260753600	ZUXJRDMGWQHUQW-KRWDZBQOSA-N	469.563	3.298	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	8789893	ZLCYIEHMEHJOFC-AAZPPLHLSA-N	474.598	3.089	30	40	JGEB	
CCOC(=O)N1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)CC1	9090833	LEQVKSVBVWKGCJ-UHFFFAOYSA-N	491.526	3.424	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CC)c2ccccc23)cc1	9556827	VGIPEJCYWLBECO-SANMLTNESA-N	464.518	3.221	30	40	JGEB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)[nH]c(C)c2C#N)cc1OC	12569653	QTRLYFZQUXDLJX-KRWDZBQOSA-N	495.586	3.499	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2OC)cc1	19972717	DMTYSCKZWZOEAI-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1	20219731	KEUCHWQWYUNXNX-NRFANRHFSA-N	471.529	3.477	30	40	JGEB	
N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	22202970	OPMXBRUEOZKDIF-UHFFFAOYSA-N	454.577	3.108	30	40	JGEB	
COCc1cc(C)nc(N/N=C\c2cc(OC)c(OCC(=O)O)cc2Br)c1C#N	35973984	USMLEDHVLSVXQX-UYOCIXKTSA-N	463.288	3.089	30	40	JGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(Cc2ccc3c(c2)OCO3)CC1	82053599	HKCGPXDYAIWCMR-BKTREVCCSA-N	468.594	3.060	30	40	JGEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1	102524356	YNOYWTFZZVINNY-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	408835610	ONEIJUXPEOOQCE-FVIVVMBBSA-N	472.566	3.119	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1F	4767210	SLGPQTUFHNJITN-UQIDSAAFSA-N	459.514	3.407	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	9339768	UIIGPRYTQRPVOD-FGGAIWKESA-N	464.518	3.112	30	40	JGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	12875837	OJYHNRLTVOVODH-YGZHYJPASA-N	464.558	3.422	30	40	JGEB	biogenic
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccncc1	20310593	BDLDIDMBKAPVHJ-SFHVURJKSA-N	460.328	3.080	30	40	JGEB	
COc1ccc(CCNC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC	20887433	HZIHRXZYTHIFQO-RPPGKUMJSA-N	453.417	3.022	30	40	JGEB	
N#Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1	24264226	AEFNUNNRGQLJMG-UHFFFAOYSA-N	454.426	3.463	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102733738	QOVASNGETXUNTC-HVESIFNPSA-N	452.448	3.390	30	40	JGEB	
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)COc4ccccc4)CC3)nn2c1C	257201593	AIGHLJXFHMUWKQ-UHFFFAOYSA-N	475.593	3.366	30	40	JGEB	
COC(=O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC	409131908	ZCOYGICUBXPLHT-YVLHZVERSA-N	460.895	3.301	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	409407554	MOFKCXMHGNFZLA-WWLNLUSPSA-N	461.430	3.044	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)nnc1-c1cccnc1	1424646	SYIQABDOUKJPIY-UHFFFAOYSA-N	469.523	3.061	30	40	JGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1	9311923	PYYUYEUQPQVUHC-MRJHHRETSA-N	456.926	3.485	30	40	JGEB	
C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1	11410753	XGSCYEDLFWEZSQ-OAHLLOKOSA-N	459.499	3.056	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	20101752	QSXBWMJLKKCRDW-HXUWFJFHSA-N	468.466	3.423	30	40	JGEB	
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@H]1CCCO1	31937214	OBMYMBWAAATXJZ-NHKAQBEXSA-N	483.528	3.148	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102696232	DQBVIRFIGXTMAA-JBCNATCCSA-N	486.952	3.111	30	40	JGEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN1CCOCC1	102859039	UDQLJQQIFHXVAK-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
C#CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408565530	CECVZVFIZKOVOE-YEAIFNLESA-N	456.296	3.029	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)OC(C)C	409352343	VITREYCEXKBDGF-UHFFFAOYSA-N	490.310	3.086	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)O	409404162	CPRNNLFOHDRVSO-FCIDVOKBSA-N	497.729	3.106	30	40	JGEB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1	1090049	LODYUXWNAKWGAV-VIOUFKKBSA-N	451.478	3.397	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1	2723511	ZFDZVYPWBDWLGO-UHFFFAOYSA-N	484.534	3.369	30	40	JGEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)n1	3308051	JBOISAJOXIIZBN-UHFFFAOYSA-N	492.586	3.221	30	40	JGEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1OC	12602669	UXVUVMCJEMRKHY-WSTZPKSXSA-N	489.576	3.227	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c(OC)c1	12849395	BMAGPNFHPZYBKJ-MZNJEOGPSA-N	476.476	3.232	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1	12925071	GPQBCTCGZZNLLG-UHFFFAOYSA-N	469.563	3.355	30	40	JGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	102170007	NJJILJNHVYSMLJ-NXLSWJSLSA-N	480.561	3.181	30	40	JGEB	
CN(C(=O)CON=C(c1ccccc1)c1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1	299888725	VHDUUXNHZLBGHQ-UHFFFAOYSA-N	459.550	3.180	30	40	JGEB	
COC(=O)COc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384634	JLHSBELUPHJRAR-VULFUBBASA-N	488.456	3.414	30	40	JGEB	
Cc1cccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2/N=C/c2ccc(Cl)cc2)c1	9340136	OQNFLKBOAVAZBJ-SIGQFSKASA-N	461.996	3.322	30	40	JGEB	
C=CCN(C(=O)Cn1c(=O)oc2ccccc21)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	13108482	LCGPYYNNQURBJO-UHFFFAOYSA-N	469.544	3.341	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	19868042	REYIHNDAOOZGCN-UHFFFAOYSA-N	475.998	3.436	30	40	JGEB	
CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)O[C@@]3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3	31167749	NLLJGJGLOHFJMI-IZRNKJQCSA-N	478.582	3.336	30	40	JGEB	biogenic,in-vitro
C=CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC	32111748	LHTMBSXKOMAEHQ-NTEUORMPSA-N	472.304	3.361	30	40	JGEB	
CC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)c(C#N)cc2I)C(=O)O1	100545396	ZWKORYYKIIVOLM-UHFFFAOYSA-N	466.153	3.314	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OC	409146907	UHWNUXSKLFTFBE-HNNXBMFYSA-N	499.301	3.163	30	40	JGEB	
C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nc2sc(C)c(C)c2c1=O	2624577	YLSAJOLXFKDXKK-UHFFFAOYSA-N	458.521	3.218	30	40	JGEB	
Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1	12273840	BJNZPWPWGOITRV-UMIMOJHWSA-N	482.521	3.257	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	16734717	VOWKUCQUORMZSR-FPULEUEGSA-N	465.502	3.482	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@H]3C(C(=O)/C=C/C=C/C)=C(O)[C@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	100064936	VATYWOIGKMMCMM-UOEHDDDMSA-N	496.556	3.254	30	40	JGEB	biogenic,in-vitro
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316333	JJROGJFBWKAVPK-ZAKLOSRSSA-N	468.959	3.332	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	225702203	MZNSFJLWPOZEHQ-UHFFFAOYSA-N	485.606	3.357	30	40	JGEB	
CN(C)c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	408720634	AUXLEKUVOBCUOM-ZVHZXABRSA-N	481.492	3.011	30	40	JGEB	
COc1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	409012075	ISESMRGHVFFJIK-DMBUTFNESA-N	456.476	3.479	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCN1CCOCC1	8462150	HXTJLAAICQNNFP-AYWGPLOBSA-N	462.502	3.195	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8779128	RJZUURLNHOKYIR-DEOSSOPVSA-N	496.560	3.099	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556991	HUGVNHCOMFJUOF-XHCCPWGMSA-N	458.514	3.439	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(OC)c(OC)c2OC)cc1	9660456	IQYRHTQIKIZYQX-QKKBWIMNSA-N	463.494	3.123	30	40	JGEB	
COc1cccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	11826418	WVYBEEHELWVHHN-QHCPKHFHSA-N	453.564	3.331	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1[C@H]1COc2ccccc2O1	13128519	QLIISMNSFZWHQI-FOIQADDNSA-N	477.546	3.443	30	40	JGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C1=NN(c2ccccc2)C(=O)CC1	13148339	KLDNFAFMJLHMHQ-UHFFFAOYSA-N	467.551	3.059	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20309316	OLKTXZMMYQYOPH-HSZRJFAPSA-N	466.534	3.010	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N1CCOCC1	23107661	DUAQRTUUIBQHBD-HSZRJFAPSA-N	462.937	3.493	30	40	JGEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC=C(c2ccccc2)CC1	67342018	HNRWRMFTRNZMEI-FCHUYYIVSA-N	467.616	3.035	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102491456	WEJYOZXVKILCFG-MOBKVPTQSA-N	486.590	3.299	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1	102492450	RBVLWJDYRDSEJE-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC	102800299	YKHSYDZAJKIBJI-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1	102864204	KFSVGBUEUZRWGA-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	103926502	UPLMJIXLIALZCW-MOBKVPTQSA-N	454.523	3.004	30	40	JGEB	
CCOc1cc(Br)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409138961	KNKBSENRVURYCT-INIZCTEOSA-N	452.301	3.321	30	40	JGEB	
N#CCc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1	409189066	ICXBYASJZKTSKB-UHFFFAOYSA-N	463.515	3.358	30	40	JGEB	
O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409347917	OUUOPWHLXBZOIK-UHFFFAOYSA-N	460.402	3.170	30	40	JGEB	
COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	708062	DLWHSWMQKUVFPL-UYTMDOHCSA-N	451.478	3.397	30	40	JGEB	
N#Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)c1	9111792	WKEIGFFUBGSRIC-UHFFFAOYSA-N	492.557	3.422	30	40	JGEB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	10214982	XNXCJPRLHKOABS-INIZCTEOSA-N	489.619	3.316	30	40	JGEB	
Cc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)CC2=O)cc1	13075295	KRCQTVQMHSTBSB-GOSISDBHSA-N	468.579	3.237	30	40	JGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccco2)c(=O)n1-c1cccc(Br)c1	96924822	MFKNAHBUFMLVOH-IJKLSFDZSA-N	457.349	3.373	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	102368795	KWJOHYWDIFFNBL-ZHHPLPSFSA-N	468.525	3.367	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1	102518168	LKVCALVKPCLCQB-IAMBOQNYSA-N	459.481	3.490	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)s1	102534951	ARQDDDMNQRBMEC-SELCWUDQSA-N	461.971	3.167	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	102875890	DGIVKDXJENBYAV-OBVHCKHUSA-N	490.472	3.343	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(I)cc1	102928059	GGBCCIHNSIPKDK-IDTYTIONSA-N	469.300	3.421	30	40	JGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1	409140314	RFIWBFVUTBPYMX-OAHLLOKOSA-N	461.440	3.378	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2Cc2ccccc2)CC1	3350591	PECMCXAXXAMQGU-UHFFFAOYSA-N	475.570	3.061	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15837122	CHFYSDSENHMCQP-CJAUYULYSA-N	492.572	3.319	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20057986	JRFOJFSDARLKSR-OAQYLSRUSA-N	472.563	3.066	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	33834251	JCXBDSNHGBWWID-PDXHDDNESA-N	471.550	3.278	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1	100973026	PSOKAEUBKTUWEE-RSTPCFTMSA-N	475.592	3.295	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313481	MPZZBTVBDVENAD-UGJKGHESSA-N	450.969	3.193	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Cl	408819084	YCUURGKXXRBCEN-SFQUDFHCSA-N	452.850	3.195	30	40	JGEB	
O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)N1CCOCC1	409403045	KLKXBRAUMRPWMG-UHFFFAOYSA-N	468.513	3.183	30	40	JGEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2358272	JILVWABDLFRJLN-FXAWDEMLSA-N	463.513	3.281	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC1=O	8856750	PNLFLOKSOHGHHY-OQWAZSASSA-N	482.518	3.330	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\NC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C	9470875	STJXCBCSMYNWBU-HZHRSRAPSA-N	462.597	3.269	30	40	JGEB	
COCCCn1cc(C(=O)c2ccccc2O[C@@H](C)C(=O)N2CCCCCC2)cc(C#N)c1=O	12930561	REQKMBIKTLSHEZ-IBGZPJMESA-N	465.550	3.157	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC	18198622	JQGLUZWKGPWUNU-NPMABZOXSA-N	491.460	3.348	30	40	JGEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20083616	HKFJXJBICOLFFI-QFIPXVFZSA-N	469.969	3.317	30	40	JGEB	
N#Cc1ccc(Nc2nc(N)c(Br)c(Oc3c(CO)cc(C#N)cc3CO)n2)cc1	65740387	NMILEPRAYYVRFB-UHFFFAOYSA-N	467.283	3.085	30	40	JGEB	in-vitro
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1F	102009751	SLGPQTUFHNJITN-ONTRVFCTSA-N	459.514	3.407	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	102554985	CJRAROXHSWAHEL-YIKPVDIZSA-N	485.533	3.187	30	40	JGEB	
C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC(C)C	4237008	XGKJKNWRBUZFAF-CUBWWMDSSA-N	465.616	3.208	30	40	JGEB	biogenic,in-vitro
COc1ccc(N/C(C)=C2\C(=O)C(=O)N(CC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1	8695406	DDSBWLDDRYPMTR-XLXASQRYSA-N	459.296	3.381	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1C	9174608	GJVVPRCRDUVWAR-OAQYLSRUSA-N	471.529	3.477	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	9178512	KGAJIZBXDFMING-YDJIHCHBSA-N	489.341	3.342	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12C(=O)N(CC)c1ccccc12	9926767	TWHVZDGRZICPDK-SOKVYYICSA-N	458.514	3.455	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20189621	IJIRJCNPZDZFRW-ZEWVGQQJSA-N	462.546	3.395	30	40	JGEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NC2CCCCCC2)cc(C#N)c1=O	23658871	STEQRPCZGYBLTL-UHFFFAOYSA-N	483.540	3.344	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304489	FTADOUMYUNTYNC-DGJSXLQFSA-N	480.995	3.201	30	40	JGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102595125	AZRNGYMLGLJAFM-SELCWUDQSA-N	480.458	3.152	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102728457	GLMPUTPMGIGVOX-HOGKFDNTSA-N	485.533	3.488	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCN1CCOCC1	102886279	FYBGFSACDUIGCZ-IUKMQXEJSA-N	494.588	3.484	30	40	JGEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(SC)cc1)C1=C(N2)c2ccccc2C1=O	3646392	CNPYORIFGMRRHI-SFHVURJKSA-N	461.543	3.460	30	40	JGEB	
CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)sc2c1CCC2	9261912	TVDWGHWYVIESOG-UHFFFAOYSA-N	470.532	3.359	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9435210	RTBMIMXEVVVREC-UJZCAVEWSA-N	462.546	3.395	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	17145647	JIUFUTDRZCZYSC-JOCHJYFZSA-N	454.523	3.161	30	40	JGEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20149690	IQYZWSUECFZTHK-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(N(CC)CC)cc2C)c1=O	21655842	WJBGOIUJIIOWHM-UHFFFAOYSA-N	498.653	3.445	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301296	VADSGZHIHURCBI-DGACYOFESA-N	473.620	3.213	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	103892418	QYUSNRLXEYSTEO-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N[C@@H]3Nc4nonc4N[C@H]3Nc3ccc(F)cc3)o2)c1	227149670	VKAQPHVBYHYOHE-UIYSIXCXSA-N	463.429	3.392	30	40	JGEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccccc3C(=O)O)o2)cc1	408721720	XRDTVUQZQWMBPN-MSXFZWOLSA-N	470.449	3.008	30	40	JGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	408942971	RJSGXSDGPTVMGL-LFIBNONCSA-N	470.235	3.036	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	9076051	NGBUHHXMAAONPT-CJVCNUQRSA-N	492.572	3.404	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557476	MDNNAQIPQOVBJI-MRDQGFSESA-N	464.493	3.412	30	40	JGEB	
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	12780437	BOJWJOOCCORDNM-UHFFFAOYSA-N	461.444	3.165	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	20310056	OMKRICDKCVIAEF-NRFANRHFSA-N	453.495	3.447	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(OC)cc1	96306009	RJVMFWAUEKSXMG-GHTZIAJQSA-N	475.530	3.160	30	40	JGEB	
COc1ccc(NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c([N+](=O)[O-])c1	103104786	DVPSYLWPAIKFNT-CMDGGOBGSA-N	467.356	3.456	30	40	JGEB	
O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccs1	103457481	GLTFEGKYDCNVCO-ZNTNEXAZSA-N	467.572	3.376	30	40	JGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	4328515	ONCVVDAUQHOFQK-OAQYLSRUSA-N	471.561	3.375	30	40	JGEB	
CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OCC	8690653	XECHWZXNNOZISV-DHZHZOJOSA-N	482.533	3.310	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1	9374092	KIWDUKNIFIJHKW-FQEVSTJZSA-N	497.460	3.164	30	40	JGEB	
CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)CC1	12421335	UXCDLDXYQULAGM-UHFFFAOYSA-N	465.579	3.176	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1	32503661	OQGYGDWVLWFJJB-SJYAKKJOSA-N	464.996	3.188	30	40	JGEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)N2CCCC2)c(C)c1	33760060	MMLOHACUFSCVQT-RXTWNLTASA-N	495.551	3.243	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33834406	YHMWXTIQPNOAHL-XWRIVVANSA-N	459.514	3.409	30	40	JGEB	
COc1ccc(Cc2n[nH]c(/N=C(\O)CN3C=Cc4cc(OC)c(OC)cc4CC3=O)n2)cc1	95478840	ZVGJDWBOISTSTK-UHFFFAOYSA-N	463.494	3.065	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4ccccc4F)c(=O)n32)cc1OC	95951202	GWRQBYBQFPWDCO-YJADQXIJSA-N	494.544	3.121	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102888193	SDLNRFYDSOZUSU-HOGKFDNTSA-N	468.550	3.474	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1	2476103	HDNNYHHONGPYAD-UHFFFAOYSA-N	491.616	3.315	30	40	JGEB	
Cc1ccc(C)n1-c1sccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9349202	YNSGWPGBYVGFSD-UHFFFAOYSA-N	454.577	3.174	30	40	JGEB	
N#Cc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12	9569044	DPLQHICKJDPVHN-UHFFFAOYSA-N	450.911	3.280	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21	9670122	INDVUJNVCNPKPL-KRWDZBQOSA-N	486.619	3.363	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1	9994425	QWORQHUWGGTCDD-RUZDIDTESA-N	492.572	3.479	30	40	JGEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2ccccc2Br)nc2ccsc2c1=O	12643139	LFIZTCJSPWMDOE-UHFFFAOYSA-N	493.408	3.254	30	40	JGEB	
O=C1/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCC1CC2	39324022	FITSGRIHDZZLBY-HAHDFKILSA-N	476.533	3.281	30	40	JGEB	
CC[C@@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C	58006838	CXLAUAJRMFKDLV-OAHLLOKOSA-N	457.538	3.214	30	40	JGEB	
C#CCn1cnc(-c2ccccc2)c1NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C	84674063	YIGSBSBTIPIQKU-AREMUKBSSA-N	453.502	3.121	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316811	ADNAZPXWGTZKGN-DRXAPLQTSA-N	484.905	3.215	30	40	JGEB	
O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409230818	FYCQVOACOMXZLE-UNOMPAQXSA-N	457.939	3.469	30	40	JGEB	
CC(=O)Nc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409386225	LXMKNOKOYGRMEY-YDZHTSKRSA-N	460.328	3.396	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8859394	VEXJEAVKFDUSCE-DEOSSOPVSA-N	462.546	3.470	30	40	JGEB	
C/C(Cc1ccccc1)=N/Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C	9424794	FYSOPASGZXSQCZ-YSMPRRRNSA-N	450.930	3.166	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@]12C(=O)N(C)c1ccccc12	9427106	RKSGSMOIODRBQV-HAWMADMCSA-N	462.477	3.204	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	13041528	QEVSHPPIKOTDGK-NMQZXRHPSA-N	481.393	3.373	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	16737094	WAXKUTXGXWPOHW-FQEVSTJZSA-N	456.451	3.227	30	40	JGEB	
COc1cc([C@H]2C(C(=O)OCCC#N)=C(C)NC3=C2S(=O)(=O)c2ccccc23)cc(OC)c1OC	17526747	RVWMFYHPTNQSKY-NRFANRHFSA-N	496.541	3.286	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	17889072	DBIFNSVTNVVEES-MAVBTGMRSA-N	475.592	3.049	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18199226	AJIBKKVPNCVJTR-QKKBWIMNSA-N	491.504	3.000	30	40	JGEB	
Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cs2)cc1	23967783	JZCXOVLBGOLJJM-UHFFFAOYSA-N	495.630	3.011	30	40	JGEB	
CCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	65356718	QEJRGURBLQWEOU-FSSWDIPSSA-N	461.603	3.342	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC	409134603	SKRTYAHGAJRSAZ-RVDMUPIBSA-N	487.315	3.385	30	40	JGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O	409143737	HQDIGVYPWFVKJT-OLXITDRZSA-N	470.117	3.154	30	40	JGEB	
COC(=O)[C@@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409408516	QYNSUPDLMXCZCI-TVPYUFLNSA-N	461.518	3.175	30	40	JGEB	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@@]3(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)OC=C[C@](C)(O)C1=O	2060993604	LAJXCUNOQSHRJO-BWELQQDBSA-N	495.572	3.089	30	40	JGEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859626	WFTRFWSEDHVVOE-YQMDHOPXSA-N	496.010	3.394	30	40	JGEB	
COc1ccc(CCNc2oc(-c3ccc(OC)c(S(=O)(=O)N(C)C)c3)nc2C#N)cc1	13682815	ZXDWGAIZWAPQCT-UHFFFAOYSA-N	456.524	3.135	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1	20133989	WBLSJXZSXISPEU-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32507295	XBYGCJWZGNTZMZ-ZAKLOSRSSA-N	468.959	3.332	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	43730791	PJRIWWJTFYODAK-UJUVCNOISA-N	457.552	3.105	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	102369095	IWYQOMSMIWWUJZ-AYWGPLOBSA-N	468.525	3.367	30	40	JGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OC(C)=O	108116615	YGLLLGOITQGCRK-WQRHYEAKSA-N	468.462	3.212	30	40	JGEB	
C=CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409356800	GQORALXVVDIHLZ-UHFFFAOYSA-N	477.258	3.162	30	40	JGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1	8914979	RUUGEAPVNATYJW-YDJIHCHBSA-N	487.350	3.204	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8988025	HHAGIXMNHAUKNX-ZHHPLPSFSA-N	468.525	3.368	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9222995	JMWPHYWTPXUVOE-BYNJWEBRSA-N	455.518	3.305	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1	9424579	WVBUHONLZDKKQM-LJQANCHMSA-N	493.497	3.187	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ccc3ccccc3c2)CC1	12795760	WKSRGFNLAYEIDT-UHFFFAOYSA-N	451.573	3.337	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	13654269	MWAMQRALJMWUQQ-PTKDIBRRSA-N	495.376	3.093	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	20309843	QVKLKMCRSHESCM-QFIPXVFZSA-N	454.498	3.059	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102859161	ILZBAJPTJQEATO-KZVIGXRYSA-N	450.535	3.392	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(F)c1	4767486	DWXGLRQTENJLJN-MMACOIQUSA-N	459.514	3.407	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)s1	8897587	YWJNNQWIAVKEPR-GOSISDBHSA-N	461.971	3.324	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9069697	BXXGCUSPRHDEEB-AYWGPLOBSA-N	492.528	3.204	30	40	JGEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	9263171	YXJVOJYNKUWDPV-OAHLLOKOSA-N	476.562	3.493	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)nc1	9491811	LTHUOKVBGPTFJY-ZVHZXABRSA-N	472.523	3.379	30	40	JGEB	
C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1	11410738	XGSCYEDLFWEZSQ-HNNXBMFYSA-N	459.499	3.056	30	40	JGEB	
COc1ccccc1/C=C1\Oc2c(cc3c(c2C)OCN(CCCN2CCOCC2)C3)C1=O	12391656	AFZANGMHGILLBS-HAHDFKILSA-N	450.535	3.494	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S1	13143911	GHFDDNKKWIRHCB-KXQYEYADSA-N	482.518	3.038	30	40	JGEB	
Clc1cccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1	13602170	RLTHYXXSYSKHSJ-FSJBWODESA-N	453.890	3.280	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	20328954	DCNJOJRKDQOABP-QHCPKHFHSA-N	466.534	3.474	30	40	JGEB	
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	23565774	UUMHULAHWQWQSD-UHFFFAOYSA-N	496.618	3.346	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1C	24192898	FHLOPVYEHZPCBK-MUUNZHRXSA-N	489.572	3.220	30	40	JGEB	
C=CCN(C(=O)COC(=O)c1ccc(C)c(S(N)(=O)=O)c1)c1nc(-c2ccccc2)cs1	32778469	NTPHIPLMTPORGX-UHFFFAOYSA-N	471.560	3.142	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	101297227	VRFAQACSPXDKOR-BUANBSPESA-N	495.576	3.356	30	40	JGEB	
CCOC(=O)/C(=N\Nc1ccc(C(C)=O)cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1	101621097	HHZWQGLWOMELGS-ONUIUJJFSA-N	497.920	3.374	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1	102533078	SSZMATPJBVERTN-YDJIHCHBSA-N	453.520	3.474	30	40	JGEB	
CSCC[C@H](/N=C(\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)O	6131650	QGHMSZNWVDLOMT-INIZCTEOSA-N	471.398	3.381	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)s1	8826833	GTJFAWUBXZENHS-IBGZPJMESA-N	459.543	3.200	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1	9043383	JBJFUXIVQAYCID-AYWGPLOBSA-N	450.535	3.148	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	9068992	YWWNDINKJHRBMZ-YDJIHCHBSA-N	489.341	3.342	30	40	JGEB	
COc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1Oc1nc(Cl)ncc1F	9235999	ZNTSOGCSHKRWFG-JQAMDZJQSA-N	477.859	3.282	30	40	JGEB	
COC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C	14269919	DXXGXNUMMYXKRG-UHFFFAOYSA-N	473.536	3.350	30	40	JGEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)cc1	49590111	QQGGVCZEUNZZTG-RUZDIDTESA-N	479.540	3.417	30	40	JGEB	
Cc1cc(C)cc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1	96793273	UVYINTSUZZAANV-LQBWOSQISA-N	480.593	3.291	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1OCC(=O)OC	408913533	LPXVYMWHQTZKEN-YBFXNURJSA-N	482.464	3.171	30	40	JGEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)OC(C)C	409401695	BTUYVTKOXPTPOE-HTUUBCJYSA-N	466.534	3.285	30	40	JGEB	
Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C#N	13028269	JLQRCFDWPUUYSV-UHFFFAOYSA-N	469.592	3.175	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	17159503	QCRRKINZFBRNKL-NRFANRHFSA-N	471.506	3.336	30	40	JGEB	
CCOc1c(Br)cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC	18201146	YJDCRIMDBXSGFK-HNNXBMFYSA-N	496.317	3.398	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20393586	XPGMWLDIOGQWAO-MHZLTWQESA-N	473.529	3.484	30	40	JGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	27538939	ZCTOWKJFWFWSPB-VGOFRKELSA-N	494.617	3.200	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32507484	OBBVGEPFUJGKLY-JLBSRVSVSA-N	456.923	3.462	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(Cl)c2)cc1	32507650	PYNFCTIUHGNVAP-DGJSXLQFSA-N	480.995	3.201	30	40	JGEB	
O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccnc1Cl	103457863	AXPYICRSFPGILH-SLEBQGDGSA-N	496.976	3.363	30	40	JGEB	
NS(=O)(=O)c1ccc(NC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1	1637490	FVEQAAYGYHJJCZ-UHFFFAOYSA-N	465.556	3.270	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	8438644	HEPSLTWGMMRBTN-OAQYLSRUSA-N	456.926	3.346	30	40	JGEB	
N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2	9064691	PPULDXRNADGFSV-UHFFFAOYSA-N	471.564	3.370	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9066646	ROANBXKGUDRDOW-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556909	SHJDJLADOYSLAH-FYSMJZIKSA-N	452.894	3.228	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1OC	12468546	NMYYSPKGEKKNRQ-JOCHJYFZSA-N	492.576	3.498	30	40	JGEB	
C=CCn1c(=O)/c(=C\c2cccc3ccccc23)s/c1=C(/C#N)C(=O)NCCc1ccccc1	12565322	ZPZDMMPJSXPZIC-XBIFHMOGSA-N	465.578	3.111	30	40	JGEB	
COc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc(OC)c1Br	12976158	IPSLJGPTNWKLRS-UHFFFAOYSA-N	482.356	3.189	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16731318	QKPBYCUDWCORII-NRFANRHFSA-N	470.497	3.151	30	40	JGEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	40072388	WZQZCHWVQYUKBP-UHFFFAOYSA-N	495.561	3.446	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100918764	XJPMWQWOASKCFU-RSTPCFTMSA-N	473.576	3.207	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102735031	PNBWQTHBHNFNLE-JBCNATCCSA-N	456.926	3.103	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	409410591	YCMCCUXOKDPQIB-KLDKWKSESA-N	475.457	3.354	30	40	JGEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	3300951	KDNPMZHTJXBQIN-UHFFFAOYSA-N	475.526	3.444	30	40	JGEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc3c(cc2Br)OCO3)n1	8383255	HYGAHNCFRPYCTE-FOKLQQMPSA-N	470.331	3.487	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8833929	IYRVHWHPMGYMQG-NRFANRHFSA-N	485.606	3.459	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557539	RVABEXCSNZTDNQ-RKOGDMNLSA-N	476.529	3.146	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	20229104	MTNCHMVOXIZPAQ-QHCPKHFHSA-N	466.534	3.387	30	40	JGEB	
CCC(=O)Oc1ccc(/C=N\Nc2nncn2/N=C\c2ccc(OC(=O)CC)c(OC)c2)cc1OC	33721792	BUBLEILKMNWCEF-POPOVHIPSA-N	494.508	3.254	30	40	JGEB	
C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	33809967	YEMJAVYBIXUUHE-INIZCTEOSA-N	454.464	3.249	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(S(N)(=O)=O)ccc21	100874741	ZRZVYQVBDQQZIR-VZCXRCSSSA-N	474.545	3.400	30	40	JGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)C1=O	409145579	QJDFTEYKEDUZHO-ZDLGFXPLSA-N	490.379	3.226	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409358578	LYKGIXXZHLPTMD-LBPRGKRZSA-N	460.284	3.077	30	40	JGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O	409404709	QRZJGSWETCMMDR-UHFFFAOYSA-N	462.893	3.472	30	40	JGEB	
C/C(O)=N/S(=O)(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc4ccccc4s3)C2=O)cc1	1824514	HXNXOGLONLYGJB-MRXNPFEDSA-N	461.546	3.386	30	40	JGEB	
CC(C)CNC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1	15105918	ARQOWFYBVHKIHR-IBGZPJMESA-N	481.354	3.360	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1	17843647	VMRNTULGLAZUGW-UHFFFAOYSA-N	454.530	3.425	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OC	20219519	AIFJJGIYVLGRRZ-QHCPKHFHSA-N	482.533	3.005	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310074	FKEJSQZEBIJYFY-PTOKGBLOSA-N	480.995	3.201	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c1C	102928990	WRHQWDPSONYBJE-PGVNHDJNSA-N	453.539	3.182	30	40	JGEB	
CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	169651367	HWAJASVMTDEFJN-NEFLTLJKSA-N	472.534	3.119	30	40	JGEB	biogenic,in-vitro
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(OC)cc1	409348163	RNCPYYYSGWOISW-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	12921312	QOFRFYCNBLRROS-UHFFFAOYSA-N	457.577	3.474	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccccc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13629728	WIXGEDWAWMYIHU-OWAUWMPXSA-N	479.627	3.381	30	40	JGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1	20190362	HEBMUSHGQQYAMH-LTDXDOBXSA-N	477.517	3.295	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1	102539930	WHEHISHYJBDWHL-AYWGPLOBSA-N	489.532	3.462	30	40	JGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC(C)C)c2)c(C)n1	102744132	XEVKFTCCWULUPV-MOBKVPTQSA-N	452.555	3.254	30	40	JGEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	408803526	QCPCSAPBVYCUMF-OQLLNIDSSA-N	473.279	3.395	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1	408852011	PKSUEIRSDQWQBE-JDCXBEBJSA-N	476.554	3.069	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)c1OC	9271687	USQKTDYYJHZYML-OAQYLSRUSA-N	478.549	3.108	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)N2CCN(CC)CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3	23077350	SKASPNOPTFQEMR-JKSUJKDBSA-N	460.669	3.414	30	40	JGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1OC	27755418	NMMNZXMOACJXTP-FCEWJHQRSA-N	456.442	3.425	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634359	LJPMKSJQGGDNNP-DRXAPLQTSA-N	494.422	3.120	30	40	JGEB	
COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C#N)c3)nc(O)c2C1	33028775	QYHGHDWFWVHFMI-UHFFFAOYSA-N	461.547	3.352	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2nc(N3CCCCC3)sc2c1=O	44166814	VSKPQGDQCKURHW-UHFFFAOYSA-N	485.591	3.489	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccccc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	51353929	WIXGEDWAWMYIHU-LQGLAIQGSA-N	479.627	3.381	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1	101062526	NXLICWJQOHXNJO-YDJIHCHBSA-N	489.341	3.342	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1	102525150	KPDLQQIYSJFGCI-ZHHPLPSFSA-N	477.517	3.421	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	102894291	BFPNZWABHKWKRX-SBXHHDGASA-N	480.561	3.325	30	40	JGEB	
COc1c(OC(C)=O)ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)c1[N+](=O)[O-]	408721326	OUUGGSPMEZSEAM-FOKLQQMPSA-N	484.448	3.108	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC	409134947	QHRPIFCLFOYQRD-MDWZMJQESA-N	489.287	3.376	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)O	409407320	MFVXZQURODEOJN-PDUGZTPLSA-N	497.729	3.104	30	40	JGEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	703246	FIZBSBSDEQNQPS-BVZFJXPGSA-N	476.573	3.483	30	40	JGEB	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S1)C(C)C	1000615	CYNMZILQFUWMJF-NPNVKNKFSA-N	458.325	3.239	30	40	JGEB	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222428	GRZLYVBRDWQKOW-GWKZUWMJSA-N	487.622	3.438	30	40	JGEB	biogenic,in-vitro
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1	8858282	IPRCOVIRIYGMJO-QHCPKHFHSA-N	496.560	3.013	30	40	JGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	9244298	XVMODKPDUQNFEA-XTNNDJGYSA-N	450.535	3.392	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1	9557091	ZPBACDTUQSPUEJ-WINIVTDRSA-N	474.513	3.139	30	40	JGEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1O	25228363	OWRRVZOMQXCDDO-WSDLNYQXSA-N	486.462	3.254	30	40	JGEB	
O=S(=O)(c1ccc(Cl)cc1)N(CCO)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21	95117220	VLEOLHHNCJZCAP-GOSISDBHSA-N	486.977	3.134	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(C)cc1	96306021	PIEOWIZSAUQJDB-RXVVDRJESA-N	459.531	3.460	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972841	BPLHDEXVVIPNBK-UFIXSJTLSA-N	496.408	3.487	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287495	LHQUBZYWNOSBNT-JBCNATCCSA-N	451.479	3.143	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1OC	101309459	LSZWQGVBWSRMRM-CVGGIDTCSA-N	474.604	3.165	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1	223046676	HCOHWHPVMSUGLN-UHFFFAOYSA-N	475.002	3.374	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409356045	DQOKNXKYFMPBQM-UHFFFAOYSA-N	465.535	3.132	30	40	JGEB	
Cc1c(N/N=C(\C#N)C(=O)c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C	831244	MFRWJXQRHMYWLE-HAVVHWLPSA-N	485.285	3.263	30	40	JGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(Cl)ccc3O)nc(N3CCOCC3)n2)cc1	8427494	DLIGBICLMZFEOC-WSDLNYQXSA-N	470.877	3.165	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	9089211	NBFVMUMBUGUHIU-ZHHPLPSFSA-N	484.524	3.074	30	40	JGEB	
CC(=O)N1CCC(=NNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])CC1	12499659	MKUMPDQGOQYPAU-UHFFFAOYSA-N	465.919	3.459	30	40	JGEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20290574	HIILHQMBVJTNHA-VWLOTQADSA-N	492.572	3.492	30	40	JGEB	
C#CCN(Cc1ccc(C)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1	48375240	CEMOUTUHSDIOHI-UHFFFAOYSA-N	482.602	3.234	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2ccc3c(c2)OCO3)cc1OC	85413436	OAZVMTODXGIVPA-QHCPKHFHSA-N	480.517	3.107	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101299998	ZDEHHWYEPWDTSY-RRQHQGNBSA-N	480.011	3.086	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102857909	ZXNIIEKYCMLKEY-HOLWXTBYSA-N	453.491	3.400	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(I)cc1	102928058	GGBCCIHNSIPKDK-DPEHCCBOSA-N	469.300	3.421	30	40	JGEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/C(=O)N(C)c3ccccc32)cc1	102952624	XKTZMAVPHNOCLO-DARPEHSRSA-N	481.490	3.197	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(Br)c2)C(=O)NC1=S	408901748	BRAVTTNPFDLFKH-UXBLZVDNSA-N	474.174	3.423	30	40	JGEB	
CC(C)N1CCN(C(=O)c2csc(Nc3cccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1	585293789	MFZMLCSMILULAR-GOSISDBHSA-N	453.616	3.151	30	40	JGEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OCC(=O)O	8695525	ACRFULDARVBRPM-ZVHZXABRSA-N	463.498	3.133	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9110311	RXOFMVHHFJMQIW-MRJHHRETSA-N	453.495	3.367	30	40	JGEB	
CCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	9223020	MEVZVWXYEKIWEF-SZXQPVLSSA-N	456.462	3.279	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1C	9241405	FFJJOYGPIREKRA-OAQYLSRUSA-N	480.496	3.422	30	40	JGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc1	9509131	DZSVBASFRFWKMV-UHFFFAOYSA-N	479.514	3.466	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(F)cc2)cc1	9544436	DEJCCVXURXSQEF-UHFFFAOYSA-N	480.521	3.485	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(C)c2ccccc23)cc1C	9557592	OUYALKKKNQACNI-MHZLTWQESA-N	476.529	3.305	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)S/C1=N/S(=O)(=O)c1ccc(C)cc1	16309060	XLCSWRMYMRTLDN-LLPDMMGZSA-N	459.505	3.456	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18198008	PRAVTMVQBSZVKF-UPCLLVRISA-N	476.489	3.174	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(F)cc2)cc(OC)c1OC	18199557	URDKUOWVAUPFLY-XCLFUZPHSA-N	493.491	3.186	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC	33666982	KEZNCKVQJDMXIR-UHFFFAOYSA-N	481.578	3.185	30	40	JGEB	
Fc1ccccc1COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	59418323	KXPQZVYDXZIVOT-WPWMEQJKSA-N	477.544	3.473	30	40	JGEB	
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(F)cc3)cc2)cc1	67896565	XZDGNCKOONRRMK-ILBGXUMGSA-N	459.477	3.411	30	40	JGEB	biogenic,in-vitro
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1OC	101309462	LSZWQGVBWSRMRM-LCQAGCGISA-N	474.604	3.165	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(I)cc1	102877003	UTXGXYLBVKSMLP-GHNGSUTGSA-N	493.297	3.368	30	40	JGEB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1	409175161	QWBARNFXHFHGBH-UNOMPAQXSA-N	453.476	3.281	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	4789352	AVOLXWSXHSTXCX-MMACOIQUSA-N	486.521	3.176	30	40	JGEB	
COc1ccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)c(OC)c1	9409791	WKQJYXPUUGRTCB-UHFFFAOYSA-N	463.582	3.343	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1	13164283	MIZXUJIAMNVESI-UHFFFAOYSA-N	480.615	3.436	30	40	JGEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	14925620	AGVGGCFWGYWUKY-UHFFFAOYSA-N	478.519	3.188	30	40	JGEB	
O=C(O)COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21	18198640	JNMHPERKTYZLOC-OAQYLSRUSA-N	463.519	3.451	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	72191492	BWPKZPKXZIKRLR-HNNXBMFYSA-N	495.561	3.393	30	40	JGEB	
COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)c1	95916640	YHINVRWNACGMMC-UCQKPKSFSA-N	466.534	3.113	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315440	AAFWLZCFWMWCOF-HPTAAFKRSA-N	466.987	3.361	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c1C	102875200	YUIHYFXNNFMTIT-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	3312945	RBYNHMVUTQXFOX-JOCHJYFZSA-N	475.526	3.084	30	40	JGEB	
C=CCNC(=O)[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1	8879254	IUEDRXZWCRJZAJ-QMHKHESXSA-N	453.539	3.060	30	40	JGEB	biogenic
CSc1ccc(/C=N/OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	9451469	YEBDKDFRMJINJL-LPYMAVHISA-N	483.999	3.072	30	40	JGEB	
COc1cc(/C=N/NC(=S)NC[C@@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	9630502	XIXZFBOPPSXMMD-VQXFCIMOSA-N	477.608	3.057	30	40	JGEB	
CC[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(=O)Nc1ccc(F)cc1	10606055	XQVFEAQFKUJUFE-HXUWFJFHSA-N	473.526	3.059	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2cccs2)cc1OC	18200563	CXEAITITJDVVEN-HXPMCKFVSA-N	451.504	3.100	30	40	JGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	27538937	ZCTOWKJFWFWSPB-VGSWGCGISA-N	494.617	3.200	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	100181795	QSVQWKASDIVOJM-OXGYWBNKSA-N	454.118	3.448	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@@]21C(=O)N(C)c2ccc(Cl)cc21	106021880	DVSBXIZGXWTVRL-MQNAVGNWSA-N	485.034	3.421	30	40	JGEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c(C)c1	227149286	KBVPRFRYQHATBY-MFKUBSTISA-N	491.556	3.489	30	40	JGEB	
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)C4CCC(OC)CC4)CC3)nn2c1C	257284808	PEKIUUFUWVWRDH-UHFFFAOYSA-N	481.641	3.492	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8817002	UMAYSQRWAJIIBQ-HSZRJFAPSA-N	466.534	3.453	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4[N+](=O)[O-])n(CC(C)C)c3nc12	9223025	XIXBEEIMSAKLCH-SZXQPVLSSA-N	456.462	3.135	30	40	JGEB	
C=C(C)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	12363787	LJQKSAIRVJCXHL-ONLLFZDPSA-N	475.614	3.331	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20264714	DUPMCKZWVXMTDJ-XMMPIXPASA-N	496.560	3.013	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(C(=O)OC)cc1	20310573	VPNHAZOKQQSTRR-JOCHJYFZSA-N	466.534	3.407	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1cn3ccccc3c1C#N)n2C	32898755	BCDPUVQKRKCTSU-UHFFFAOYSA-N	493.589	3.404	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OC)c1OCC(=O)O	59303140	UJOHAPSVLRMRFX-WOJGMQOQSA-N	480.542	3.335	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OC	105516538	AOACMOFCGUVTSK-UJTXMJSPSA-N	480.302	3.230	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OC	409140640	HEDWKRITMNNQFS-MRXNPFEDSA-N	452.301	3.321	30	40	JGEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	16039586	PMTFIHNUYUYWRN-UHFFFAOYSA-N	485.997	3.498	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	20561416	LSQLDXAFCUIEAR-OYYNGEPBSA-N	492.366	3.252	30	40	JGEB	
C=CCn1c(Cc2csc(NC(=O)CCCN(C)S(=O)(=O)c3cccs3)n2)n[nH]c1=S	23041923	HGFMVLWDMCUUSG-UHFFFAOYSA-N	498.681	3.275	30	40	JGEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2	59139955	OPJSQMZPHBNHPB-UHFFFAOYSA-N	480.542	3.330	30	40	JGEB	
Cc1cc(S(=O)(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)ccc1Br	69507754	PZOJGPIZVGVLPR-KRWDZBQOSA-N	466.382	3.332	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc3c(c2)OCO3)c1	85412679	QSAKUWAVIOLKJW-QFIPXVFZSA-N	461.474	3.289	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	102517977	FMTCZZAYHLILRX-IAMBOQNYSA-N	494.979	3.358	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1OC	102873232	TTYBVVDYVMIEOZ-COUQNMRISA-N	492.576	3.342	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br	408804712	GVLNMPOLICOTKG-OQLLNIDSSA-N	470.235	3.036	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)nnc12	2656528	ZIJCQTSDZWWHJE-UHFFFAOYSA-N	495.586	3.298	30	40	JGEB	
O=[N+]([O-])c1ccccc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2ccccc2[N+](=O)[O-])c2ccccc12	4946387	UAKRYNFGEAHMRE-GACBQCINSA-N	456.422	3.182	30	40	JGEB	
C=CCN(C(=O)CN1C(=O)COc2ccccc21)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9713675	RDXCNOPRGZVZLF-UHFFFAOYSA-N	483.571	3.158	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c1	15884982	QAURHDCVKBYEMQ-GCJKJVERSA-N	451.475	3.224	30	40	JGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3sc4c(c3C#N)CCCC4)S2)cc1	16945068	QPNOTQLVYUCXCR-SZMVHAFZSA-N	467.576	3.457	30	40	JGEB	
COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC	18201209	RUHHJVLZLFWLPS-CQSZACIVSA-N	482.290	3.008	30	40	JGEB	
C=C1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1	77024294	BLYNQWCAFUPIDB-QHWMMSMNSA-N	468.509	3.241	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C(=O)NC1=S	408902899	NFUOZSONPKZFQY-LDADJPATSA-N	467.503	3.385	30	40	JGEB	
C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O	409241776	UTCQNQZDHQMRRE-RCCKNPSSSA-N	455.470	3.392	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)ONC(=O)c2ccc(OC(F)F)cc2)ccc1Cl	3207870	FZYOCWIAOVWYHS-UHFFFAOYSA-N	476.885	3.474	30	40	JGEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c1OC	8790908	ALWVJGZIYSIJGR-LELXDKESSA-N	487.530	3.021	30	40	JGEB	biogenic
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)c1	8951684	FAYLKYBITREVRN-QCKPYFJXSA-N	467.550	3.358	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	12535798	HNIQLPNCGMJKAU-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCN(C)C	16945438	LZOPWGVBULFLJB-QHCPKHFHSA-N	460.534	3.329	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32502610	OGASRPBBXQQPGB-RQIDFLJBSA-N	450.969	3.193	30	40	JGEB	
Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C#N)c1C	32986035	GFASKIJAGFGWSD-UHFFFAOYSA-N	475.592	3.437	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	85936829	RKGTTWCPKNBJOY-RFVSGWPVSA-N	486.521	3.096	30	40	JGEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)C1	102689066	IUMXMQSPIMHHAM-PMACEKPBSA-N	457.534	3.333	30	40	JGEB	aggregator
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	102925372	QFDBDEHDCHNWHI-JBCNATCCSA-N	462.462	3.312	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	409126570	CSLNLUBFEDAOAK-UHFFFAOYSA-N	456.351	3.314	30	40	JGEB	
C=CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409133542	LIGRTUKRWWZDDG-MRXNPFEDSA-N	464.312	3.487	30	40	JGEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(OC)c(Cl)c2)cc(C#N)c1=O	3377018	GDNGNWJJGLMQOK-UHFFFAOYSA-N	495.919	3.277	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	8826910	MSRHLFLWZBPCGY-JOCHJYFZSA-N	480.952	3.207	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1F	9557140	XPBWBVWJNOABPB-PUAOIOHZSA-N	450.466	3.022	30	40	JGEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@@H]2CCCC[C@H]2C)cc(C#N)c1=O	13074269	KFCWCZGJUJTFGM-VGOFRKELSA-N	483.540	3.200	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	19972638	SJTIBOLTNSBJCY-XMMPIXPASA-N	480.561	3.400	30	40	JGEB	
Cc1cc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)CC2)nc(C(C)C)n1	35388058	OKURGDAWOFUKHA-OAQYLSRUSA-N	479.629	3.138	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102707427	YFUKERKFKRCXQK-MOBKVPTQSA-N	463.465	3.305	30	40	JGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	197497050	ZADQLFNFSDIHHN-HNNXBMFYSA-N	472.339	3.122	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1	225625527	VYLMDEOHLJRRMR-OAHLLOKOSA-N	456.615	3.398	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	408901850	HWMAHFWPYVPDSA-LICLKQGHSA-N	499.976	3.487	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	409021050	XHEBLJZTLDQRPL-UJFYRASASA-N	468.325	3.458	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409355786	LGZLUAOLICPXSD-UHFFFAOYSA-N	465.535	3.132	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1	2723494	VNOCPOKCSKADMP-UHFFFAOYSA-N	454.508	3.360	30	40	JGEB	
CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1N1CCOCC1	9579504	HMUFRURZCPVLQG-AWEZNQCLSA-N	460.629	3.456	30	40	JGEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)n1	13509518	GGMONDIVNGHLNY-UHFFFAOYSA-N	472.548	3.417	30	40	JGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	20610740	VVQATCUKPIAOHR-STZFKDTASA-N	473.522	3.129	30	40	JGEB	biogenic
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101303310	SFKMYBGYIVVGMS-LNQCCUSDSA-N	450.969	3.329	30	40	JGEB	
CCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	239403107	RMZJQKWFKJLFSQ-SVDNCKMHSA-N	529.627	3.107	30	40	JGEB	biogenic
C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1ccccc1C#N	13148490	XOJBIDHLOLJHSV-KRWDZBQOSA-N	475.526	3.494	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1	102733793	LGJXBWSOQZHIRP-LFVOPCPISA-N	459.340	3.441	30	40	JGEB	
COc1cccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1OCc1ccc([N+](=O)[O-])cc1	409077589	FKNYNYSGTUENLH-LGJNPRDNSA-N	482.472	3.394	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccccc1F	409409511	VWOFYTXCWLZXLQ-PCNTZYQVSA-N	493.491	3.001	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	6499190	XIOICSIJNKZXCI-QHCPKHFHSA-N	465.550	3.171	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	9046752	UKNFVBLZHRYYQH-YDJIHCHBSA-N	471.897	3.002	30	40	JGEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nnc1C1CCCCC1	9491936	LCTHPMIVYIFQEF-UHFFFAOYSA-N	460.604	3.136	30	40	JGEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O	9704156	NENVUFNZTDJGBB-UHFFFAOYSA-N	477.517	3.441	30	40	JGEB	
C=CCN(CC=C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl	10386355	BJBAWMOTSGSMDJ-UHFFFAOYSA-N	488.993	3.444	30	40	JGEB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C#N)cc1	11243669	RNYJWTZNOOXTTQ-OAHLLOKOSA-N	475.954	3.183	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20263105	KEFYYRFUMWGQRI-QHCPKHFHSA-N	490.512	3.130	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccccc1C	96306053	XPHFRWCFIVRJBR-UTKZUKDTSA-N	459.531	3.460	30	40	JGEB	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	239329009	KBDSLGBFQAGHBE-OANBTQARSA-N	470.518	3.137	30	40	JGEB	endogenous,in-man
CCN(CC)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)c(OC)c1	408822080	DXKJZZMQZVUMCE-CFRMEGHHSA-N	450.478	3.040	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	9045432	HZCHFABZXSFNMQ-NRFANRHFSA-N	477.521	3.389	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1OC	9186811	FNONTBYGZLWTFY-QHCPKHFHSA-N	492.576	3.498	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccccc1	9305301	PHQLTOXYABSMHE-SKOAFDGASA-N	451.367	3.364	30	40	JGEB	
Ic1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1	9310326	HWEMPXXGIOVPAL-UDWIEESQSA-N	491.293	3.095	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccco1	20219360	WGWMLCXLDFMRQL-HXUWFJFHSA-N	457.527	3.321	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	20264252	FOHPTVPJWDPOSH-QHCPKHFHSA-N	484.549	3.378	30	40	JGEB	
CN(C)c1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(Cc3ccc(C#N)cc3)c2=O)cc1[N+](=O)[O-]	96794420	LINJVVSAAXZKFC-ANGVJMTBSA-N	490.585	3.028	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1OC	101313067	CHWHMZTXVISXSY-LCQAGCGISA-N	474.604	3.165	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(Cl)cc21	106022069	LCIDZYAQRUXBPK-PDIWNELESA-N	485.034	3.421	30	40	JGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N[C@H]3Nc4nonc4N[C@H]3Nc3ccc(F)cc3)o2)c1	227149676	VKAQPHVBYHYOHE-MUMSNVJJSA-N	463.429	3.392	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	408723126	NMKWRKBTNOOTIF-FGEXJBCWSA-N	454.438	3.353	30	40	JGEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)S2)c(C)c1	409010423	KKTGHBABTQMJBO-KGENOOAVSA-N	451.548	3.433	30	40	JGEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1	4326876	LGCFWGTVYCAQDI-NRFANRHFSA-N	479.562	3.255	30	40	JGEB	
C=CCN(CC=C)C(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3ccccc3n12	8725833	YYCYNQMRTOFWEM-UHFFFAOYSA-N	461.547	3.335	30	40	JGEB	
CC(=O)/C(=N\Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1)C(=O)c1ccccc1	9285166	SOWABNTWBBBOPH-NJNXFGOHSA-N	465.487	3.425	30	40	JGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O	9310586	CKPCXGGKXVFLIQ-UYRXBGFRSA-N	463.490	3.059	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1	19852525	LTVAAGRMOUJHEV-UHFFFAOYSA-N	466.405	3.098	30	40	JGEB	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3ccc(C#N)cc3)C=C2C)CC1	30879893	HTSAWODPBCZGJC-SDHOMARFSA-N	464.610	3.223	30	40	JGEB	biogenic,in-vitro
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)c(=O)oc2c1	36369720	ACDSZBMHTSNIPI-UHFFFAOYSA-N	495.620	3.146	30	40	JGEB	biogenic
C[C@H]1C/C=C\[C@H]2[C@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]32OC(=O)O/C=C\[C@@](C)(O)C1=O	100006449	LAJXCUNOQSHRJO-SXDSWHRPSA-N	495.572	3.089	30	40	JGEB	in-vitro
CCOC(OCC)C(C#CC#CC(OCC)(OCC)C(OCC)OCC)(OCC)OCC	261828278	JAESMFHPYLCHQF-UHFFFAOYSA-N	458.592	3.330	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	409346306	MHTKDVXJIJZKOE-INIZCTEOSA-N	479.562	3.473	30	40	JGEB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3	2048392519	DYQKBALSPZQWQD-UFKOMZFFSA-N	484.545	3.417	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1OC	4766006	UREYGGMYDYSRCB-DYHNYNMBSA-N	457.523	3.268	30	40	JGEB	
C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)cc2C1	9639121	WUBSOOSXHCSFHS-AWEZNQCLSA-N	475.592	3.139	30	40	JGEB	
CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1	15355703	CJBXSXRDIANVCY-OAQYLSRUSA-N	456.568	3.143	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	33834227	OMOVMRSKTGXQRV-XFPJRNFQSA-N	457.523	3.270	30	40	JGEB	
Cc1ccccc1-n1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35421708	YVVPDXJXBKCSLY-UHFFFAOYSA-N	469.592	3.382	30	40	JGEB	
NS(=O)(=O)c1ccc(/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1	100428098	ZWXWAVAESPLLFA-NUGSKGIGSA-N	467.454	3.192	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	103962802	DPTPPOREDBLYLP-HOGKFDNTSA-N	484.549	3.013	30	40	JGEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222791615	DQDWFOSLALMEBK-SFHVURJKSA-N	492.041	3.290	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCCc3c(C)nn(C)c3C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585293725	LCDTVYNHIWUFRZ-SFHVURJKSA-N	493.641	3.011	30	40	JGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1	2795206	BIAHNEOYBYJQQZ-CJLVFECKSA-N	460.533	3.165	30	40	JGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O	3376850	ITIOCMIQOKTSCU-UHFFFAOYSA-N	459.483	3.254	30	40	JGEB	
CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2	3805078	NIYGLRKUBPNXQS-FYYLOGMGSA-N	467.591	3.138	30	40	JGEB	in-vivo
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9241596	CFOBFEXEXIUWNS-NXLSWJSLSA-N	492.528	3.204	30	40	JGEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1	9404049	QTDMVBWBOOUXNH-UHFFFAOYSA-N	466.548	3.275	30	40	JGEB	
COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCN(C)CC3)c3ccccc23)cc1OC	20533249	QLTHCEYEFSUVDK-RCHCNPRSSA-N	463.578	3.163	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1	409405591	HZGWBWYBRYWFKC-GNTOHDJUSA-N	483.824	3.485	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	8987971	BYQGJRDFMVZHAI-SBXHHDGASA-N	480.561	3.236	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556890	XBXFEQWJAOJQTL-HHHXNRCGSA-N	476.529	3.387	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	17123502	DKPYXWPMSVIVOR-QFIPXVFZSA-N	454.498	3.135	30	40	JGEB	
COc1ccc(Cl)cc1N/C(N)=N\c1nc(O)cc(CSc2nnnn2-c2ccccc2)n1	20477857	UUBZCOBWFAJUPA-UHFFFAOYSA-N	483.945	3.171	30	40	JGEB	
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccc(S(=O)(=O)NCCCC(=O)O)cc1	33045699	OFZUULOTNJKOMX-ZMOGYAJESA-N	461.569	3.287	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312666	GKZRPZNTOJMUIO-PFXHXHRVSA-N	496.994	3.038	30	40	JGEB	
COC(=O)[C@@]12CN(Cc3ccccc3)C[C@](C#N)(C(=S)NC1=O)[C@@H]2c1ccc(Cl)cc1	101464368	MEYFXNMFPWKJOQ-OFAXGOBFSA-N	453.951	3.066	30	40	JGEB	
C[C@@H](Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O	409405922	IVFBOUNGWIVJAA-IUYKVNQZSA-N	467.703	3.095	30	40	JGEB	
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccccc1C#N	658596	QCYPKAMZCVJLAK-LZYBPNLTSA-N	489.269	3.321	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC	4767637	HUDXMJQZAVOTBN-NQZBTDCJSA-N	457.523	3.268	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8857690	SKWFWPULUQQNGX-XMMPIXPASA-N	480.561	3.313	30	40	JGEB	
N#CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1	9498262	PHQJCGADCNCHNN-UHFFFAOYSA-N	469.592	3.020	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1	9664262	PVIRMBCWTIHDAR-JOCHJYFZSA-N	481.574	3.094	30	40	JGEB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1nc2ccccc2[nH]1	12629965	XIATZWFZJNVUHU-QFIPXVFZSA-N	465.579	3.349	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20065891	XWDZEWPQTPMSRS-HSZRJFAPSA-N	466.534	3.010	30	40	JGEB	
Cc1c(/C=N/NC(=S)NCCCN2CCOCC2)c2ccccn2c1C(=O)c1ccc(F)cc1	21274186	BBKCCKLJUNBGSW-OGLMXYFKSA-N	481.597	3.138	30	40	JGEB	
Cc1sc2nc(CS[C@H](C)C(=O)NCCNc3cccc(F)c3C#N)[nH]c(=O)c2c1C	32934729	PETBHLNCZUZIDJ-CYBMUJFWSA-N	459.572	3.462	30	40	JGEB	
C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OC	35099436	NMMNZXMOACJXTP-GJYPPUQNSA-N	456.442	3.425	30	40	JGEB	
CNC(=O)c1ccc(/C=C2/CN(CC(F)F)C/C(=C/c3ccc(C(=O)NC)cc3)C2=O)cc1	78720415	SMFIEZJWXLJXFW-ACXSEBCSSA-N	453.489	3.023	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)s1	224877897	PRKATLFVZAMKBH-UHFFFAOYSA-N	466.654	3.429	30	40	JGEB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1C#N	408592188	LNBJKDWNSTZCOV-CAOOACKPSA-N	455.854	3.167	30	40	JGEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	408836348	QHHZYGYWCWAENB-FQWPPLDYSA-N	492.984	3.464	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408927823	RRXITMVJEQZVBV-PZHBDVNGSA-N	493.972	3.354	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC	409282842	OGXKKJROFGMCKV-UHFFFAOYSA-N	489.282	3.064	30	40	JGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409362344	UFVCDVUWUOVMBM-HMAPJEAMSA-N	462.527	3.328	30	40	JGEB	
NC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384430	HKJOBVGELOUHFP-RPPGKUMJSA-N	477.864	3.371	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1	2635514	WZQBLHKGTWHVAU-UHFFFAOYSA-N	461.499	3.105	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccc(Br)cc12	6545774	LMYRMERUWOGLNI-NRFANRHFSA-N	461.312	3.046	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1Cl	8836614	SHCLNNKBMZDBEX-JBCNATCCSA-N	474.941	3.394	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1	9052151	PFFJDLFDPVDRDP-UHFFFAOYSA-N	453.442	3.496	30	40	JGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1	10257517	PVBNRXMBRWAQJE-GOSISDBHSA-N	480.586	3.398	30	40	JGEB	
C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)[C@@H]1C	59489839	DYEWIURUKITHER-UONOGXRCSA-N	457.512	3.172	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccs1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	67189429	KRPQOPDMBHSFMP-GMWOSMDTSA-N	485.656	3.443	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315404	NCKFJGJSNNOZTF-HPTAAFKRSA-N	482.986	3.198	30	40	JGEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NC(C)C	105518305	IXPMKOSBNKUGPM-QJSBHHRJSA-N	483.540	3.145	30	40	JGEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@H]1C=C[C@H]2C12CC2	106701400	IMIUNJFJXDKFMJ-QOPRBEGZSA-N	466.129	3.448	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccncc3)oc12	2424499	JSSASHALLCTSEU-QFIPXVFZSA-N	477.517	3.137	30	40	JGEB	
C=CCN1C(=O)/C(=N/N=C/c2ccc(OCC(=O)N3C[C@H](C)O[C@H](C)C3)c(OC)c2)c2ccccc21	14360037	YNWPJKWZUIZXKO-AJCHZNNASA-N	490.560	3.066	30	40	JGEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1	24906031	WGJUJCHRQWGMQL-UHFFFAOYSA-N	461.551	3.235	30	40	JGEB	
COc1c(Br)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1Br	32170366	PIGGWKNAADAQSO-WNFQYIGGSA-N	489.143	3.432	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc(OC)c3c(c2)OCO3)c1	85412819	UCDVFIGWJNPIDF-JOCHJYFZSA-N	480.517	3.107	30	40	JGEB	
N#C/C(=N/Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1	96400813	UUKYSUMKIFPXOL-JLPGSUDCSA-N	461.956	3.310	30	40	JGEB	
C[C@H]1[C@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21	253572382	QCNYBXFGGUDJEC-SQWUXJGOSA-N	471.539	3.197	30	40	JGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O	409408911	FCAIOJGWOMHPTA-UHFFFAOYSA-N	453.520	3.414	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nnc1C1CCCCC1	2619021	YIQFKKOHIOFFTF-UHFFFAOYSA-N	463.629	3.493	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9236675	YGBLOAFPYFZALH-HOGKFDNTSA-N	498.963	3.271	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	9457545	DORKUZNDJJITAG-QFIPXVFZSA-N	453.491	3.471	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1	12767180	FUBBZUIIKOKBLR-UHFFFAOYSA-N	463.563	3.225	30	40	JGEB	
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)n1	14083563	VOFZJBVUISHGQX-UHFFFAOYSA-N	490.633	3.115	30	40	JGEB	
C=CCOc1c(Br)cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OC	16195404	PSLRKBFFULQSHS-UHFFFAOYSA-N	455.374	3.002	30	40	JGEB	
CCOC(=O)[C@](C#N)(CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	16999895	ANTBCUXMEHZINS-JMTZINTHSA-N	463.447	3.343	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32634636	WFPVJNDJARIEFR-MRFKTNQMSA-N	470.494	3.386	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O	102009573	HIMZSKCPZKZFHI-JBZDTAIVSA-N	465.502	3.358	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1Cl	102528602	HAQLCKIRFCUBLW-MRJHHRETSA-N	474.916	3.242	30	40	JGEB	
N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)o2)cc1	409017096	JVEONPWLCAFGCO-HAHDFKILSA-N	497.511	3.186	30	40	JGEB	
COc1cc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc(OC)c1OC	2248125	MKSIPNNPGQGXLI-XODNFHPESA-N	476.537	3.461	30	40	JGEB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n(C)c12	100820367	AYAKMDZHRCKDPU-RWEWTDSWSA-N	497.602	3.198	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	102523525	ILOGBSTUCPXTDO-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	102727728	SGICSYMFUURFCD-AYWGPLOBSA-N	498.576	3.403	30	40	JGEB	
COc1ccccc1NC(=O)CN1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1	9059499	LGJYWTJETLITQO-UHFFFAOYSA-N	457.534	3.471	30	40	JGEB	
N#CCn1c(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)nc2ccccc2c1=O	9119531	KJIVYMLLRQHZRE-UHFFFAOYSA-N	480.480	3.193	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(Cl)cc1Cl	9138556	OXVPJZMFOHLDIZ-RGVLZGJSSA-N	459.311	3.369	30	40	JGEB	
N#Cc1c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)sc2c1CCC2	9207782	SEVJWLAOFOSVOJ-UHFFFAOYSA-N	462.622	3.409	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc([N+](=O)[O-])cc4)n(CC(C)C)c3nc12	9222231	WYEBVYAPSKPKHI-SZXQPVLSSA-N	456.462	3.135	30	40	JGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3Br)n2)n(C[C@H]2CCCO2)c1C	9743474	WXBAPFOMPYENST-OAHLLOKOSA-N	484.358	3.210	30	40	JGEB	
CSc1nc(N)nc(SCC(=O)Nc2ncc(Br)cc2Br)c1C#N	9761296	SLEQSHSJUJLQRO-UHFFFAOYSA-N	490.206	3.303	30	40	JGEB	
C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccccc1C#N	11411723	YXFXPHKIOYMQQG-OAHLLOKOSA-N	459.499	3.056	30	40	JGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc(N)nn32)cc(OC)c1OC	18200852	ANBIIXJZQXLVTF-JEOXALJRSA-N	453.524	3.363	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	20171822	SZUFFCCWDMQARE-CJBQCBLYSA-N	492.572	3.404	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20310448	JDOIYKXGWXRSRM-XMMPIXPASA-N	496.560	3.018	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C#N)C1	21548614	KTBQNYFWNSHSJE-INIZCTEOSA-N	452.580	3.230	30	40	JGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639613	ZSSUJJDTUPJPGO-SYWZAZHRSA-N	492.404	3.329	30	40	JGEB	
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)ON)[C@H]21	67665380	VNPDMGILLUFNDT-HGQWONQESA-N	451.604	3.438	30	40	JGEB	in-vitro
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975535	OVWSBZXMZHKXIH-UFIXSJTLSA-N	451.957	3.377	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	102727731	SGICSYMFUURFCD-ZHHPLPSFSA-N	498.576	3.403	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(O)cc3)ccc2O1	102771170	OXIGEPBXAJQPFB-LEQIOXTRSA-N	459.502	3.424	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1	2189677	IMLGNMLSJMXTGN-WNPPMXKSSA-N	493.585	3.022	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9223167	JNGIITAYWHPDKF-JOCHJYFZSA-N	490.472	3.231	30	40	JGEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1	9434814	JOYIZNMUNLFACK-LPYMAVHISA-N	454.878	3.459	30	40	JGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cn1c(C(F)(F)F)nc2ccccc21	9493851	SUKDDMGDXLAXFN-UHFFFAOYSA-N	452.414	3.491	30	40	JGEB	
C[C@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1	9666852	PKNUFFYGYMRXEF-QGZVFWFLSA-N	469.592	3.018	30	40	JGEB	
COc1cc2c3c(c1Br)CN(C=O)CC[C@@]31C=C(Br)C(=O)C[C@H]1O2	22060142	BMAIEDSRZQHEEY-PBHICJAKSA-N	457.118	3.070	30	40	JGEB	in-vitro
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634358	LJPMKSJQGGDNNP-AIIKTIQNSA-N	494.422	3.120	30	40	JGEB	
Cc1cc(CSc2ncccc2C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)no1	35338879	DSBGYEIOUQAKPX-UHFFFAOYSA-N	471.564	3.393	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100883336	WFTRFWSEDHVVOE-JQBIEYAESA-N	496.010	3.394	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1C	102516373	CWXSFRPUVDLBGG-WENBPLFZSA-N	468.535	3.188	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102707426	YFUKERKFKRCXQK-HOGKFDNTSA-N	463.465	3.305	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	102864764	PFKCYNKHWQPCEC-NXLSWJSLSA-N	464.562	3.456	30	40	JGEB	
C[C@@H](Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)C(=O)O	409408050	WPCCVGXKBTURRS-ZJRUXDJCSA-N	467.703	3.095	30	40	JGEB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]1C3	2048392518	DYQKBALSPZQWQD-HZCRLUOESA-N	484.545	3.417	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	1425563	QPMHNDBVAUWGJQ-DLPLYFIVSA-N	483.542	3.396	30	40	JGEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(C)cc1	2077139	XZULNEDOCUVOJD-PXLXIMEGSA-N	460.533	3.084	30	40	JGEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	5928661	FIZBSBSDEQNQPS-IQGLISFBSA-N	476.573	3.483	30	40	JGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	8789836	LUJZZFFXIAUOSC-GVVWVFJASA-N	486.561	3.270	30	40	JGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1OC	8837539	LCRIHFDUCQNULM-JOCHJYFZSA-N	486.952	3.268	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9069692	BXXGCUSPRHDEEB-ZHHPLPSFSA-N	492.528	3.204	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccccc1	9305300	PHQLTOXYABSMHE-YUMLTWSLSA-N	451.367	3.364	30	40	JGEB	
COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)cc1	9410401	AMXUKBHIVRCBCK-UHFFFAOYSA-N	457.534	3.471	30	40	JGEB	
CS/C(=N/S(=O)(=O)c1cccs1)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1	12589936	QHORBIHARNXFQS-UHFFFAOYSA-N	454.020	3.172	30	40	JGEB	
C=CCn1c(-c2ccc(OC)cc2)nn(CN(CC(C)C)[C@H]2CCS(=O)(=O)C2)c1=S	12913875	NYWYJFSVCIDEPA-SFHVURJKSA-N	450.630	3.378	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	102535094	AIOUCPAKLXVZIR-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CCOc1ccccc1OCC(=O)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	103027005	LZPBLAAMSBMONS-KJXVGZKYSA-N	477.608	3.366	30	40	JGEB	
CCOc1cccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c1OCC(=O)O	409208512	GLGCDDWZLSEIPS-QQXSKIMKSA-N	491.552	3.336	30	40	JGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(F)cc1	409353660	PFOMVOHPZWLXJB-UHFFFAOYSA-N	462.437	3.150	30	40	JGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c1C#N	409367475	AZIANKDNEXSRNW-UHFFFAOYSA-N	454.708	3.238	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9177609	NDJXUCVPSFQFOZ-ZZIWUOEGSA-N	474.561	3.095	30	40	JGEB	
O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21	9273033	FLKGIIDULITLQM-UHFFFAOYSA-N	493.610	3.135	30	40	JGEB	
C=CCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O	11148385	RNBYFFMAFLOFML-INIZCTEOSA-N	483.681	3.025	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nnc1-c1sc(N)nc1C	16755348	UGZGJIQAINUCCR-UHFFFAOYSA-N	479.613	3.151	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	17179696	XDNWGVDYMSVZCD-FPOVZHCZSA-N	451.475	3.239	30	40	JGEB	
CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	67665217	YZOLMRFMBVPTIE-WTSUBDIQSA-N	456.620	3.138	30	40	JGEB	in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102437935	QWWUJFJYUVWCCM-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)c1	102928994	LZMACBMLGUIZLP-MRJHHRETSA-N	456.564	3.209	30	40	JGEB	
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)[C@@H](C)C1	253564091	GDIIWILYFHGWSA-KBPBESRZSA-N	457.512	3.172	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OC	409073279	GRFASYXWKNTPDX-LDADJPATSA-N	451.435	3.397	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	8838085	BYMXFAJJNAVMGV-NRFANRHFSA-N	490.472	3.500	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)o1	9123056	MPYGOUFLDHGJCW-HOGKFDNTSA-N	450.491	3.478	30	40	JGEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)C1	9561980	CTFYBQQYSGGXAV-BGYRXZFFSA-N	483.590	3.457	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2CCc2ccc(OC)cc2)cc1	13424341	HGXPCDJEBGFCCL-FDHBPBSMSA-N	469.563	3.182	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)n(C[C@@H]2CCCO2)c1C	15026768	FDFOQPGKDOFDRW-KNQAVFIVSA-N	461.570	3.368	30	40	JGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)ccc1O	18198989	WBUVITUSWVIDGJ-RCDICMHDSA-N	463.494	3.007	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(F)cc2)cc(OC)c1OC	18199553	URDKUOWVAUPFLY-ZUOKHONESA-N	493.491	3.186	30	40	JGEB	
Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1	21704617	MLAYWLRJYBMNBX-UHFFFAOYSA-N	457.581	3.108	30	40	JGEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	22575017	FLEYQDSSVIXUCK-XMMPIXPASA-N	475.545	3.409	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147106	VOOGAMBTXSXFBV-SANMLTNESA-N	463.509	3.043	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	35465703	JNZBACSLMIGXCA-WGJMZOKRSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102874879	BYMZYIGARVCSRK-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC(C)=O)C[C@@]14O	245238821	BJSFYXGNTILBOB-KKPYXEDESA-N	490.593	3.092	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	2806104	NDEIPTGPBLIWOR-XFPJRNFQSA-N	489.590	3.310	30	40	JGEB	
O=C(COC(=O)c1ccccc1NCc1ccco1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	9023252	BWUMESYUXHCFHM-UHFFFAOYSA-N	496.545	3.158	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	9046601	MTQRNZHXJJCEER-OAQYLSRUSA-N	453.495	3.442	30	40	JGEB	
COc1ccc(-c2cs/c(=N\CCN3CCOCC3)n2/N=C/c2cccc(OC)c2)cc1	12311501	JYAFBXPJUZKRME-GRPYUXPNSA-N	452.580	3.349	30	40	JGEB	
C#CCN(C(=O)[C@@H](C)SCc1ncc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1	72273692	RKZOXTFEFJDLBM-PBHICJAKSA-N	452.985	3.266	30	40	JGEB	
Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n(C)c2c1C	100821315	WZZPOKADDOTDCR-WNAAXNPUSA-N	481.603	3.416	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302693	PFTBVMVWABRMRQ-HDLZPDMHSA-N	495.022	3.067	30	40	JGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	102691963	PMOSOQQVMISCMF-JBCNATCCSA-N	456.926	3.485	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1	102932437	RGHJXEPUFOXCIQ-XTNNDJGYSA-N	450.535	3.479	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)o2)c1	2637258	BLPJUEWPKXMQDV-UHFFFAOYSA-N	471.564	3.370	30	40	JGEB	
COc1ccc(Br)cc1[C@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O	3646244	QHZZMEBTWXSYDC-HNNXBMFYSA-N	466.291	3.010	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc([N+](=O)[O-])ccc1N(C)C	8809745	OWVIZEYJWKPNCI-DEDYPNTBSA-N	464.504	3.046	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(C)c1OC	8897681	FJUNTBHFVORGFY-JOCHJYFZSA-N	484.524	3.062	30	40	JGEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	9635003	CBUOFHJMHJWLKS-UHFFFAOYSA-N	499.524	3.394	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2	13721127	XMVSIMHGKXEUII-WUTMLREVSA-N	468.915	3.123	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	20134043	VXASEKTUPOKLSY-QFIPXVFZSA-N	484.549	3.251	30	40	JGEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@H](C)c2ccccc2)cc(C#N)c1=O	23658869	AEWHFXIJUWVNSR-GOSISDBHSA-N	491.519	3.383	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)sc2c1CCCC2	23883531	YAMDZWDDTLRGRG-UHFFFAOYSA-N	498.674	3.322	30	40	JGEB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCc3ccccc3C2)cc1	36683791	QKKXEKFDOSHDNR-SANMLTNESA-N	467.573	3.479	30	40	JGEB	
COc1ccc(OC)c([C@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2CC(C)(C)N2CCOCC2)c1	48299763	PWTKCYIYDNBQQK-ZEQRLZLVSA-N	465.550	3.017	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301212	QJPDWDBWLQLRDD-WNJSPFFUSA-N	457.621	3.377	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1	102521839	HMVAAMOTQOVJNW-HOGKFDNTSA-N	458.470	3.499	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	2256890	SUDLZWMQKNVLRB-MLLDNRILSA-N	474.652	3.426	30	40	JGEB	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1	2889853	RJPLPZIODKRROU-UHFFFAOYSA-N	479.471	3.056	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	8996397	MIGOLONJMVLOHH-NHFXJNLRSA-N	474.941	3.349	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11851636	PVSZVLMROZUVKH-DVCONVQISA-N	481.983	3.386	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1	23437351	UQUHYNAVHCOKOJ-UHFFFAOYSA-N	463.541	3.274	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32507282	MMIRCLGYRSOJOO-XWFMMPOZSA-N	456.923	3.462	30	40	JGEB	
O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	108335222	JMKBYCXKJJPTSS-BZSNNMDCSA-N	461.584	3.245	30	40	JGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S1	409083078	UPXYFVCWMMRGIO-ZROIWOOFSA-N	453.900	3.151	30	40	JGEB	
COc1ccc(OC)c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1	409160946	YMSHGJPCVOWXHI-LPCFMYKTSA-N	467.547	3.410	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	9192284	AUIVSIKIBKWSSB-DEOSSOPVSA-N	480.561	3.480	30	40	JGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCc1ccccc1Cl	12421113	CIEDNLACPIIRAK-UHFFFAOYSA-N	458.927	3.500	30	40	JGEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c1	12880981	LRPGQHXRHMSCMB-UUYOSTAYSA-N	467.474	3.022	30	40	JGEB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1	13040066	VEOASRAOHFGYTM-UHFFFAOYSA-N	472.636	3.142	30	40	JGEB	
COc1cc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc(C#N)n2)ccc1OC(F)F	14143649	ILCUDUCPXJICKV-CQSZACIVSA-N	458.450	3.199	30	40	JGEB	
N#Cc1cccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c1	14250112	CMGSJLUZNSBOMZ-UHFFFAOYSA-N	497.627	3.091	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(O)c1	20309499	GIGNDYXXGLFROW-DEOSSOPVSA-N	480.561	3.435	30	40	JGEB	
C=CCn1c(-c2cccnc2)nn(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=S	20528688	HMGWGIVMYJGKOT-UHFFFAOYSA-N	450.568	3.166	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635298	FHBBTSLKLXNPMV-FBILQTODSA-N	454.932	3.160	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	100894581	CXEWKALHUQRBRK-RSTPCFTMSA-N	475.592	3.049	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1	101164250	PJFIZOMEZSHDDF-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)ccc1OCC(C)C	102175570	AJPSIKMMBUXIQG-NXLSWJSLSA-N	479.577	3.179	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1Cl	102489881	DIDCZTARXJCJRQ-MRJHHRETSA-N	474.916	3.242	30	40	JGEB	
COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1OC	409168212	LKUUYTYMUGPKJK-KJPCCVEBSA-N	467.547	3.410	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(OCC)c1	1531310131	RPXNGJGWFKULQX-BRJLIKDPSA-N	487.354	3.257	30	40	JGEB	
Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cccc1[N+](=O)[O-]	9222230	XZHMPNMBPZDKPS-XAYXJRQQSA-N	470.489	3.443	30	40	JGEB	
COc1ccc(CCN(C)C(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC	9492476	JXNULPNIBHIAKF-LGJNPRDNSA-N	467.444	3.365	30	40	JGEB	
COc1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	9493085	DRIQRPRASSVKEZ-UHFFFAOYSA-N	493.438	3.260	30	40	JGEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)c2C#N)C1	10220694	CSCLGQCFBQDTGJ-UHFFFAOYSA-N	498.586	3.190	30	40	JGEB	
NNC(=S)N/N=C(\c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc(Cl)cc1Cl	17213170	KFPLYISDELFVFF-SQAVSUBZSA-N	471.757	3.071	30	40	JGEB	
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@@H]1CCCO1	31937213	OBMYMBWAAATXJZ-RKBINYIWSA-N	483.528	3.148	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32501578	XCYNEGNMODDMNF-YGPMHPCDSA-N	466.987	3.361	30	40	JGEB	
CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C)C(=O)N(CCC#N)c3ccccc3)nc(C(C)C)nc21	32738749	GPROFAGGJBGIKR-QGZVFWFLSA-N	494.621	3.451	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(C)cc1	96306023	PIEOWIZSAUQJDB-NQIIRXRSSA-N	459.531	3.460	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102520062	ZUJCCEDJXZEHFI-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
C=CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1	16751916	FRVWRRIFHJCYIW-LJQANCHMSA-N	475.563	3.107	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1	23883298	VUSWGCIRDVIVMG-UHFFFAOYSA-N	497.646	3.095	30	40	JGEB	
COCCN(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1	95117224	JNMYVUOENHTMCW-FQEVSTJZSA-N	480.586	3.443	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C	102175402	IIQGLJNCKDRGME-IUKMQXEJSA-N	494.588	3.489	30	40	JGEB	
CCCOc1c(I)cc(/C=N/N2C(=O)CSC2=S)cc1OC	409332448	ROHGHNIIZUMOGW-FRKPEAEDSA-N	450.323	3.283	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)c2ccccc21	1806368	XJHQGVNXWKVSPJ-MRCUWXFGSA-N	458.543	3.447	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9066893	AVOYCYIWEZXSFB-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9270747	MZPZSOIYWHILCZ-AYWGPLOBSA-N	484.549	3.139	30	40	JGEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)N[C@H](C)c2ccccc2)CC1	13564474	ZZOCKGGUEJKKRL-QUCCMNQESA-N	472.549	3.393	30	40	JGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1	13811048	MMMPRQSWTUTKLE-MOPHLQQOSA-N	467.550	3.439	30	40	JGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1OC	18145969	UXXLZNUYYKDGKS-XAYXJRQQSA-N	457.490	3.169	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccc(Br)cc1	20064607	UHMWIUAEYOEXBX-FQEVSTJZSA-N	487.350	3.065	30	40	JGEB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)/C(N)=N/OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	39563746	RMKKUUULLHCKJZ-AWEZNQCLSA-N	457.915	3.415	30	40	JGEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2Cl)OCO3)C[C@H](C)O1	59523001	WJSBDTXTGCZEIA-DZMAACLTSA-N	496.929	3.221	30	40	JGEB	
C#CCN(CC(=O)c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C)Cc1ccco1	72276936	QJQJJTFFIPEXKG-UHFFFAOYSA-N	495.601	3.026	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	102712745	FVVZQQVDUYESII-JBCNATCCSA-N	454.523	3.086	30	40	JGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	408835106	YAIQOWZMWFLLPY-FQWPPLDYSA-N	492.984	3.464	30	40	JGEB	
COc1cc(OC)c(OC)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	8427178	KSVVSNAGWKOCKP-LFVJCYFKSA-N	455.563	3.324	30	40	JGEB	
CCCCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9222195	FHBUYYXLFLZSPI-BYNJWEBRSA-N	471.517	3.469	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1	9270696	QVNREPLYUWHBRI-PGVNHDJNSA-N	471.529	3.321	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC1CCCC1	9327814	LXLZDNXIWZKJLM-UHFFFAOYSA-N	478.416	3.308	30	40	JGEB	
C=CCn1c(S[C@@H](C#N)Cc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	12898291	GGFVMXGKBYCFEE-OAQYLSRUSA-N	495.630	3.379	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(Br)cc1	20064800	QHLXUFZGPQFUEH-GOSISDBHSA-N	477.380	3.421	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1	32502901	BWGDSAMLZBGTDF-LNQCCUSDSA-N	450.969	3.193	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32504955	SGEJSZFXVSDYFN-GFGLJSBJSA-N	465.394	3.293	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	35392662	DHZGXPGBWLSMME-KRWDZBQOSA-N	497.646	3.094	30	40	JGEB	
COCc1cc(C)nc(N/N=C/c2cc(I)c(O)c([N+](=O)[O-])c2)c1C#N	59503522	NOGJMPWIDGCQEB-FBCYGCLPSA-N	467.223	3.073	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100972989	JJPBQUUIIDMQKQ-XUKXGFMLSA-N	487.603	3.461	30	40	JGEB	
O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)NC[C@H]1CC[C@H](C(=O)O)CC1	101026177	BVRAUGOZWGUPSD-FRBDFQSQSA-N	479.485	3.418	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314635	GCOPHAUJQJXMEB-OLRZEJHZSA-N	468.959	3.468	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409209485	FUVHKMBNVWACBW-LICLKQGHSA-N	457.845	3.031	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)ccc1O	409337455	UZJGQCXZHHRALN-WLGHQHAYSA-N	490.581	3.241	30	40	JGEB	
COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C[C@@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1	2366357	FSHLMNHPGOAWIL-HJPURHCSSA-N	480.483	3.391	30	40	JGEB	
COc1ccc(/C(=N/CCc2c[nH]c3ccc(F)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	8695153	TXHYCDCKNGEDDI-QLYXXIJNSA-N	450.470	3.014	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	8995713	LCIDZYAQRUXBPK-NLSFWIRASA-N	485.034	3.421	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC	9354389	XPUQSYWNXYKCKO-SBXHHDGASA-N	496.560	3.239	30	40	JGEB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C(\O)C[C@@H]1OC(=O)c2ccccc21	9812378	HYPDWVOIXQGMCV-NRFANRHFSA-N	474.535	3.385	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	13127282	JDLYBXQGVBJVIS-MHZLTWQESA-N	477.561	3.136	30	40	JGEB	
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc(Br)c1O	16387412	UYWHNSPHTXGTQX-FARCUNLSSA-N	476.323	3.297	30	40	JGEB	
N#CCSc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O	21281857	YKIWCVUAOVDXIS-UHFFFAOYSA-N	475.482	3.487	30	40	JGEB	
O=C(c1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1)N1CCOCC1	84835264	AUCNORVPIXAINW-ZZIIXHQDSA-N	453.502	3.378	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305648	GFLMLQOAPWLUBZ-UGJKGHESSA-N	450.969	3.329	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1	102864498	FOGWKKOERRFIMX-JBCNATCCSA-N	456.926	3.103	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	102875888	DGIVKDXJENBYAV-PGVNHDJNSA-N	490.472	3.343	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cn1	409355815	FDDILFNXNVEJQG-UHFFFAOYSA-N	463.406	3.097	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	9192613	PVMXQEXGQJMWMK-BXKMTCNYSA-N	478.545	3.016	30	40	JGEB	
C=CCn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1	13809793	AZSFWFMHDJSUEF-UHFFFAOYSA-N	471.360	3.457	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2C(=O)O)cc(OC)c1OC	18198272	SGCLWZXUMJLFLQ-XMHCIUCPSA-N	476.489	3.418	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	20171824	SZUFFCCWDMQARE-BHZYLTPQSA-N	492.572	3.404	30	40	JGEB	
Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1	67240857	PABGUKOGSMOLHP-GGAORHGYSA-N	498.674	3.064	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)c1	102926216	WZCLNYXQBMDFEF-HOGKFDNTSA-N	477.517	3.421	30	40	JGEB	
CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	248296405	XIROMIKWUKFPAA-YHINDDMVSA-N	476.588	3.163	30	40	JGEB	in-vitro
N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc(O)c2ccccc2n1	9086793	KXJYCLIACZATQI-IBGZPJMESA-N	450.520	3.390	30	40	JGEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1cc(Br)c(OCC(N)=O)c(OCC)c1	12534343	RAGLVUGNYQWDTQ-HXUWFJFHSA-N	460.328	3.464	30	40	JGEB	
CCN(CC)Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	12845871	WPUDKFQXNFYJNT-UHFFFAOYSA-N	468.623	3.117	30	40	JGEB	
CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1(C#N)CCCCC1	13095785	KALNGFPTZAIDFJ-UHFFFAOYSA-N	482.002	3.356	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2C(=O)O)cc(OC)c1OC	18198271	SGCLWZXUMJLFLQ-MCMMXHMISA-N	476.489	3.418	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20308999	HVOKYWOIOJEDNB-QFIPXVFZSA-N	486.952	3.355	30	40	JGEB	
COc1ccc2c(c1)/C(=N\NC(N)=S)C[C@@H](c1cc(Br)cc3c1OCOC3)O2	31870565	FDAASMVICIYVIP-WPGBELRESA-N	464.341	3.385	30	40	JGEB	
COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	35388318	KWRHWWLHNVADSV-VWLOTQADSA-N	490.585	3.253	30	40	JGEB	
N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)c1	72321430	AHVYOHZOMOSLFV-ILBGXUMGSA-N	459.477	3.411	30	40	JGEB	biogenic,in-vitro
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	100879697	NXZVJKVKDDMGTD-VFAFWLKOSA-N	451.913	3.163	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1	102500206	YCIQMJYMBMAHGG-HOGKFDNTSA-N	475.505	3.072	30	40	JGEB	
Cn1c(=O)c2c(nc(Oc3ccc(C#N)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	8606336	DVWUBKYEHPHBQP-UHFFFAOYSA-N	456.289	3.453	30	40	JGEB	
N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21	8653544	KMBSUMWQGOTQHW-XJCBLUKISA-N	479.876	3.415	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	8996598	YZCUGBPDTFLHIR-QFIPXVFZSA-N	463.465	3.462	30	40	JGEB	
C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccccc1C#N	11411712	YXFXPHKIOYMQQG-HNNXBMFYSA-N	459.499	3.056	30	40	JGEB	
C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=S)s1	12993599	VDKRZCBNZCIJAT-UHFFFAOYSA-N	460.647	3.445	30	40	JGEB	
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)cc1	20713705	DZKJXFBEADFEDH-OEAKJJBVSA-N	450.535	3.494	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506456	FZVWAWMJCWEKML-FBILQTODSA-N	483.384	3.432	30	40	JGEB	
COc1ccc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c(OC)c1	35311309	XFLYISNEHXXOLK-UHFFFAOYSA-N	451.508	3.251	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)c1OC	102535201	PTABZDRHFCJEQH-HFEWCJDKSA-N	478.549	3.033	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1	102717737	FNWUYSPFASYFPY-ZHHPLPSFSA-N	458.470	3.483	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1OC	102931678	UOOHJVSHMDKYFA-HOGKFDNTSA-N	483.521	3.376	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	8926899	YPNQAFMSBYLDAQ-DEOSSOPVSA-N	480.561	3.313	30	40	JGEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1c(C)nn(Cc3ccc(C)cc3)c1Cl)N2	12859603	ZIPATWGDIBSLAE-BOPFTXTBSA-N	453.930	3.121	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1	32506739	IPVKQARMVIBFKI-SCQYRGFBSA-N	495.420	3.302	30	40	JGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101303306	SFKMYBGYIVVGMS-QNWGQDPCSA-N	450.969	3.329	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317489	QEHXGEIQUIVGPR-CBGCSSRTSA-N	488.587	3.122	30	40	JGEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102504400	ZNJKKYJHNJZTBJ-MOBKVPTQSA-N	469.969	3.160	30	40	JGEB	
Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)c1C	409239268	MJGBYWOVRLIFGY-STZFKDTASA-N	451.548	3.433	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC	409283313	SBTSMRFVDGXMFU-UHFFFAOYSA-N	489.282	3.064	30	40	JGEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCC	409335759	ZGHOSEJYNSNPTC-APSNUPSMSA-N	450.323	3.283	30	40	JGEB	
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1C	9161294	XKTCFJRAWQGLFJ-XYRMDKOISA-N	452.539	3.053	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9271425	CYWXPRIRQGEDEZ-MOBKVPTQSA-N	454.523	3.212	30	40	JGEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc([N+](=O)[O-])cc2)=C(C(C)=O)S3)cc1	9712830	RMTFITRKQDVUQK-UHFFFAOYSA-N	465.491	3.334	30	40	JGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1=O	12275824	UBFWBXSQYVOSES-STZFKDTASA-N	482.265	3.068	30	40	JGEB	
O=C(O)CC/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccs1	13138714	SQRGNULYEONVMB-HKWRFOASSA-N	452.514	3.122	30	40	JGEB	
O=S(=O)(N/N=C/c1cc2c(cc1Br)OCO2)c1ccc(Br)cc1	20478755	WVXXKGYDPSXUGV-REZTVBANSA-N	462.119	3.253	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634357	LJPMKSJQGGDNNP-NVOQOCLGSA-N	494.422	3.120	30	40	JGEB	
CCOCCC/N=C(\NCCc1ccc(OCC(=O)NC2CC2)cc1)NCc1ccc(OC)cc1	58369721	HWBVSBAXCLLCOW-UHFFFAOYSA-N	482.625	3.057	30	40	JGEB	
COC(=O)[C@@](NC(=O)c1cccc(C)c1)(Nc1c(C#N)cnn1-c1ccccc1)C(F)(F)F	100225619	UDICYRLTOUNYGA-NRFANRHFSA-N	457.412	3.326	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317497	QEHXGEIQUIVGPR-DHDMKROQSA-N	488.587	3.122	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3C[C@H]3CC/C2=N\NS(=O)(=O)c2ccc(C)cc2)cc1	104153490	KWRPUWORZSRKKW-MKLVINKGSA-N	488.635	3.482	30	40	JGEB	
CS(=O)(=O)OCC(COS(C)(=O)=O)[C@H](c1ccccc1)c1ccccc1Br	104259545	HWHCZZHTZISQHJ-SFHVURJKSA-N	477.398	3.150	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)s1	223295496	FYDHSOYEYZKBRD-UHFFFAOYSA-N	468.626	3.498	30	40	JGEB	
C/N=C1/S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1C	408930445	XEZMYWXNIWPVGS-KJCDSFJNSA-N	453.099	3.291	30	40	JGEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1F	409351777	WPQXRLOTRNBSIE-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
CN1C(=O)c2ccc(C(=O)N3C[C@@H]4[C@@H](C3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)cc2C1=O	1134621324	RQRMZQPRIRSKQU-GHMZBOCLSA-N	456.289	3.155	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2cc(Br)ccc21	2193258	FRYKPIKZUALLME-MSUUIHNZSA-N	483.322	3.170	30	40	JGEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1	4236199	NZIOVJAQODZZBH-AZUAARDMSA-N	459.550	3.434	30	40	JGEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8835965	COAWSEHVHNFFFP-LFVOPCPISA-N	459.886	3.240	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	9073464	WEOKQJADITWZGO-HXUWFJFHSA-N	457.502	3.087	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)cc2C1=O	9765117	LQYKLLZJJDWMGC-AWEZNQCLSA-N	452.463	3.018	30	40	JGEB	
Cc1ccc(-c2nnc(CCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)o2)cc1	35354894	WAVNKRBUWMQHEJ-UHFFFAOYSA-N	453.524	3.087	30	40	JGEB	
CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N(C)C1=S	59139191	LXLGNUNWKHPDHH-UHFFFAOYSA-N	470.348	3.498	30	40	JGEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccco2)nc1C	102860646	ISTARRFRYKFZAR-IBOXJLQUSA-N	454.460	3.466	30	40	JGEB	
CCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919414	IQETYGRJQQCPEW-FAJYDZGRSA-N	487.516	3.006	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	8817174	ZMKXOVLIVIZORF-IBGZPJMESA-N	459.568	3.307	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	9846477	WVQLLAFQMDWVTJ-ISWCOFGISA-N	455.492	3.152	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1cccc(C#Cc2ccccc2)c1	12634710	CNYLQXUXJVUHMM-UHFFFAOYSA-N	489.597	3.466	30	40	JGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc12	17419653	DDBPULUXGKNJDE-YJYVLLFLSA-N	494.617	3.456	30	40	JGEB	
CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22931188	SAEZEAAUKBLMMT-DEOSSOPVSA-N	473.581	3.326	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634790	ZZQJVJDLNIEEET-ZKACAFABSA-N	472.922	3.299	30	40	JGEB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c([N+](=O)[O-])c1	33772212	JDIPYXNHBPSGDV-QQNJPBSNSA-N	454.438	3.353	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O	409053301	BULQDANPYXAZMR-ZDLGFXPLSA-N	453.472	3.285	30	40	JGEB	
CCOC(=O)COc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409352308	VEICTYMISMKNCM-UHFFFAOYSA-N	490.310	3.087	30	40	JGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1099079	KQVJYYZLSDFXKS-REWPJTCUSA-N	496.585	3.228	30	40	JGEB	
CCCCOc1ccc(N2C(=O)C[C@H](S/C(N)=N/N=C/c3ccc4c(c3)OCO4)C2=O)cc1	2771195	PIDKZWHDDFAHBF-HMHIXTCJSA-N	468.535	3.308	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc(OC)ccc2OC)cc1	6499276	PVDAWCNWKZRJRK-AVRDEDQJSA-N	453.491	3.470	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556774	QUPJYBMNYWQMJC-VWLOTQADSA-N	452.482	3.351	30	40	JGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)N=c3s/c(=C/c4ccc(F)cc4F)c(=O)n32)cc1	28466296	CSPOJMAGUCWADU-JGZDWKDESA-N	452.482	3.255	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1	32503659	OQGYGDWVLWFJJB-YMYHBSLRSA-N	464.996	3.188	30	40	JGEB	
N#C/C(c1nc2ccccc2s1)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1C[C@H]1CCCO1	585145788	UOGMDKZUACBWMQ-JAHWTRBXSA-N	463.559	3.389	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)nnc12	3294504	HDIAYOMRTJKXLJ-AWEZNQCLSA-N	462.535	3.308	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	9160317	UIWFTVFKZOQUCP-QHCPKHFHSA-N	466.534	3.092	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O	9474229	PAIXHODGCGZUBM-LJQANCHMSA-N	463.559	3.466	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21	10864865	LRPIRJBEEQRZPO-GOSISDBHSA-N	470.620	3.236	30	40	JGEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2nccn2C)NCCc2c[nH]c3ccc(F)cc23)n1	18077318	PGJOLZVWYUUEPE-UHFFFAOYSA-N	480.573	3.366	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639136	AZOSFQBVSQGTDY-FBILQTODSA-N	454.932	3.160	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	35880482	MDYWTHSTWBMXGU-XFPJRNFQSA-N	457.523	3.270	30	40	JGEB	
COc1ccccc1NC(=O)C[C@H]1SC(N/N=C/c2ccc(Br)cc2)=NC1=O	72333071	WVTFYUXGIXEBKR-BTZNOAQDSA-N	461.341	3.408	30	40	JGEB	
CCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102471959	SZSXGGJULWCQJP-MEFGMAGPSA-N	456.462	3.279	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	102527053	IBCSRTXPCANNKW-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C	103337938	GUKSANFCIGPXFI-DRBUTMMVSA-N	457.523	3.338	30	40	JGEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C(=O)N1C	408929943	PZVIFOPHPQCMGF-GEORSUITSA-N	478.162	3.295	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	409325935	DESFNOPOLGDBDD-ZDUSSCGKSA-N	487.354	3.427	30	40	JGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409343255	DQTKEHBWKPQLNN-MOSHPQCFSA-N	452.488	3.391	30	40	JGEB	
CN(C)CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O	6011136	AJVDMHWSWSTLAD-UHFFFAOYSA-N	493.560	3.373	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	8817676	JWTADCGUAMBSEQ-ZHHPLPSFSA-N	484.549	3.139	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8893393	GSTJDCZIGKAMJT-QHCPKHFHSA-N	493.516	3.070	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1	9302195	NIBDPSBWELDLLP-QFIPXVFZSA-N	475.505	3.229	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309610	HAAMYANTTHNPRJ-POGDUCCYSA-N	484.905	3.215	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843495	JJPBQUUIIDMQKQ-ZPKJPUMHSA-N	487.603	3.461	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	16735073	IGRVDCVTTMGXMO-NPMXOYFQSA-N	496.560	3.176	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	34092363	SWFOVHMSLSXJMD-YHJVDBJQSA-N	457.523	3.270	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	97513866	MWAMQRALJMWUQQ-KBPHNNNPSA-N	495.376	3.093	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102704770	KKYAIMTWRRQREV-MOBKVPTQSA-N	454.523	3.131	30	40	JGEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102892204	HNVMUFRCZYONCS-NPJIAGGLSA-N	492.572	3.335	30	40	JGEB	
C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O	408899593	PKBPFLZJSYVPSK-BOPFTXTBSA-N	469.291	3.445	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O	408917527	WHQHXUGRGRIPHH-OVCLIPMQSA-N	454.298	3.069	30	40	JGEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	3200455	GHKOWRQQEKHNTQ-MRXNPFEDSA-N	491.635	3.280	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	8384659	GGNXWZUILSIZFC-QHCPKHFHSA-N	466.534	3.090	30	40	JGEB	
Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C	9158901	NUROFZZJMGIQLJ-BYNJWEBRSA-N	455.518	3.386	30	40	JGEB	
C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9513903	NOMVTRWMMSUZRT-STQMWFEESA-N	480.637	3.368	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Br)cc1	13041539	XYVKHSJRPUFYAB-YUMLTWSLSA-N	451.367	3.364	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O	16737395	LPZXDIOQJZCGRU-LJQANCHMSA-N	483.502	3.361	30	40	JGEB	
COc1ccc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)CC2)cc1F	27541812	AMBCYFFNGXFTTG-NRFANRHFSA-N	483.588	3.060	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4)n(CCCOC(C)C)c3nc12	101128104	UMBXYLOJHMQBMT-FAJYDZGRSA-N	455.518	3.386	30	40	JGEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9122850	BZOVKCIBFKNIRI-AYWGPLOBSA-N	468.525	3.367	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9234227	CVJJZPRJSCDZDO-SBXHHDGASA-N	498.551	3.377	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9660453	XUFYPHIRRQIBBS-JLCFBVMHSA-N	463.494	3.123	30	40	JGEB	
COc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	12564384	RHPPCCPKZSWJOQ-IMVLJIQESA-N	491.569	3.323	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	20289144	CKBHCYSJDKMJPO-HSZRJFAPSA-N	466.534	3.387	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(F)cc2)cc1	22808018	ZACGBXJDLGEHLO-QHCPKHFHSA-N	467.541	3.096	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101928250	NGGIDWAJMBSNFI-MRJHHRETSA-N	453.495	3.365	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c(C)c1	102882351	KYVVUZBLPZTJTR-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409080600	NITQOFMCPQCDAG-UJFYRASASA-N	468.325	3.458	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1	409357141	JBIWOFGCIYOXBI-UHFFFAOYSA-N	490.428	3.178	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1857489	HPOVGEUYVIVCCQ-LJJBLSSYSA-N	492.528	3.029	30	40	JGEB	
C=CCOc1ccccc1CN(C(=O)Cn1nnc2ccccc2c1=O)c1ccc2c(c1)OCO2	9465355	LLCQYUGEWXGJKA-UHFFFAOYSA-N	470.485	3.318	30	40	JGEB	
C[C@@H](Oc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1)C(=O)N1CCOCC1	9562642	NZNDJDGZRNZBIH-GOSISDBHSA-N	463.534	3.082	30	40	JGEB	
Cc1[nH]c(=O)nc(SCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1C#N	9594419	HUSRSJCDHMRVMO-MRXNPFEDSA-N	450.520	3.183	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	9846478	WVQLLAFQMDWVTJ-KAMJJXHCSA-N	455.492	3.152	30	40	JGEB	
O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	17972018	DZUHXDLBRTVFLG-YXOZVIAHSA-N	452.466	3.376	30	40	JGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1O	18198997	JNNVPOVJMMIKHR-JLCFBVMHSA-N	463.494	3.007	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	20289577	UBUSZKMNTKFAPV-XMMPIXPASA-N	479.577	3.444	30	40	JGEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1	20309308	FACZRXFGCYMRET-JOCHJYFZSA-N	454.498	3.140	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32502938	ASSYFXWPSHPIPA-OAVRJRIGSA-N	450.969	3.193	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(Br)ccc21	100875307	HXXIOZLQPLQOBI-LNVKXUELSA-N	468.332	3.493	30	40	JGEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	408848173	PZWKYLMMSAZQRF-WOJGMQOQSA-N	462.458	3.384	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	409327485	UPOZIPGWOQPHBP-ZDUSSCGKSA-N	457.328	3.419	30	40	JGEB	
N#Cc1ccccc1NC(=O)COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	3233593	YQEVYBBZKRCUQL-DEOSSOPVSA-N	489.553	3.418	30	40	JGEB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	3333116	BFXHZYKXETVGLX-OLZOCXBDSA-N	496.010	3.247	30	40	JGEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCc2ccccc2)C1=O	12408316	ACNQKFZJCKAUBB-UHFFFAOYSA-N	455.536	3.005	30	40	JGEB	
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccc(F)cc3)CC2)cc1	13039452	XHAHHVSLNVIUEX-UHFFFAOYSA-N	472.586	3.031	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)c1ccccc1	32639553	YTVYLNHUVPQMFJ-FTFAEBDGSA-N	498.367	3.206	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c3c(c2)OCO3)c1	85413419	CCBZEQKZWHAXIY-JOCHJYFZSA-N	491.500	3.298	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102558893	VOIXNEOCLUVXMM-HOGKFDNTSA-N	451.475	3.091	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	102735343	XXTLYKDCQKSYNE-WZLGSTDNSA-N	480.536	3.293	30	40	JGEB	
CCCCCCCSC[C@H]1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	102954437	SAHCNJNBEXQOTH-SUVBVTRHSA-N	496.710	3.139	30	40	JGEB	
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCC(=O)OC	197485871	KGTMRKFWLMWDTE-MOSHPQCFSA-N	450.516	3.136	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	409077933	GJZBWVYLPXIGIA-CPNJWEJPSA-N	461.430	3.010	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(=O)n(Cc4ccccc4)n3)c2C#N)C1	3358811	LGEGUVLGHWZPSE-OAHLLOKOSA-N	462.531	3.145	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	8826921	MNKSGXUYEIZBBK-QFIPXVFZSA-N	480.952	3.207	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9239799	QHGLAUPAWFPWCE-MOBKVPTQSA-N	486.590	3.299	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1C	9302153	BXVUGXNZBBELCF-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
CCOc1ccc(/N=C2\SC[C@@H](C)N2C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	12531770	YYGQBUWZNSGGBP-HNHDZATFSA-N	489.619	3.371	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1	13508035	KQOXRENXAKTVLY-DEOSSOPVSA-N	483.565	3.231	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	16699798	ZEVXMSIFMGOORO-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	17146957	KLPDMRDLKYNIAW-JOCHJYFZSA-N	484.549	3.169	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20263347	USWNNUHRRBLCFR-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1F	26532821	AFVFEMHYIOXTSK-JOCHJYFZSA-N	454.498	3.140	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccccc1C	96306052	XPHFRWCFIVRJBR-DYESRHJHSA-N	459.531	3.460	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@]23C(=O)N(C)c2ccccc23)cc1	102559607	SPEBOSLKJFVSKV-KEXKVVAXSA-N	464.518	3.064	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1	102859562	WNILWICNZTZIEW-SBXHHDGASA-N	490.535	3.074	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCC(=O)O	409065474	IQJGDULMRKNSRT-DEDYPNTBSA-N	494.500	3.342	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	9124408	ARUBJUHLQJCPOP-NRFANRHFSA-N	471.506	3.254	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1	9329884	DXAXEQKFQLICQI-JBCNATCCSA-N	453.495	3.367	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1	9910819	WWFZVLRBRXVSTK-UHFFFAOYSA-N	483.933	3.486	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1	13127277	URIMHICMOGQZMJ-JOCHJYFZSA-N	462.550	3.490	30	40	JGEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	13759336	GERYZDMOBCUHNO-IZWLJYDLSA-N	485.996	3.414	30	40	JGEB	
CCOc1cc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	16741049	BOZDIVQKCYPLJO-TWWVUAAXSA-N	491.429	3.258	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)cc2c1OCO2	96335811	AWPLLYCQIDJLKK-IBGZPJMESA-N	456.520	3.160	30	40	JGEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)OC(C)C	409357151	JIRAGJIGTJLQFB-UHFFFAOYSA-N	490.310	3.086	30	40	JGEB	
N#C/C(C(=O)NC1CCCCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	3312763	JRJSZDQBOLIUAN-DZLBOJMASA-N	495.551	3.452	30	40	JGEB	
N#Cc1c(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)sc2c1CCCCC2	3328937	GMYYMJHNQJVWBC-LJQANCHMSA-N	461.547	3.472	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1OC	8817570	SQPZNIUNUAZKOW-QHCPKHFHSA-N	484.524	3.144	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9046434	MRSPXNBDORNOOJ-ZHHPLPSFSA-N	466.509	3.144	30	40	JGEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)cc1	9425134	MWAFZSYAOODETA-OPEKNORGSA-N	487.347	3.243	30	40	JGEB	
C[C@H](O)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12877080	BUWAVRAWKGFIAX-VAKMMWPOSA-N	476.614	3.023	30	40	JGEB	
Brc1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCCC3)n1)OCO2	16949117	RFRCKHGJTMRGRP-SRZZPIQSSA-N	460.336	3.009	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(Br)cc1	20064810	UMLJAVJIPPRLNX-FQEVSTJZSA-N	489.341	3.499	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20190316	PPKVYEOVFHCQHN-HSZRJFAPSA-N	484.524	3.144	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)cc1	25316054	WWVXUZVWLPZUDU-LJQANCHMSA-N	452.536	3.061	30	40	JGEB	
N#Cc1nc(-c2ccc(Br)o2)oc1N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1	32103815	NSZVBVABKRHMHC-UHFFFAOYSA-N	458.272	3.112	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1	35380434	VAPDIEKMEDXORR-XMMPIXPASA-N	478.549	3.384	30	40	JGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	102726560	XDLRVNIPLXSKME-ZHHPLPSFSA-N	466.534	3.230	30	40	JGEB	
COc1ccc(CN2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)SC2=S)cc1	409142030	KWLOBQMWMUCFQJ-UNOMPAQXSA-N	491.616	3.365	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O	409403673	ANASAVNFJFXYDF-WTTBSCSTSA-N	484.144	3.457	30	40	JGEB	
C=C(C)COc1c(OC)cccc1[C@@H](CC(=O)OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604404927	MBDUWQKLIMUXAX-HXUWFJFHSA-N	481.549	3.487	30	40	JGEB	biogenic
C=CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)S(=O)(=O)c1cccs1	12589673	UYGWSEPBAUMTHK-UHFFFAOYSA-N	489.541	3.419	30	40	JGEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1	24506344	BRZLKVTXINDWLT-UHFFFAOYSA-N	450.482	3.274	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33516746	MOBPAVKTGYWPBJ-FQEVSTJZSA-N	495.605	3.284	30	40	JGEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	67207068	KPLQPVVDBLCXLY-OAQYLSRUSA-N	475.501	3.211	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313413	UTBUZTPTUSCHSW-SCQYRGFBSA-N	466.968	3.029	30	40	JGEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101316752	FTLOMEIOLVLOSI-LYZRNWSOSA-N	481.640	3.326	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	102369218	UMCCKVVDBABTBQ-JBCNATCCSA-N	456.564	3.289	30	40	JGEB	
C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409045256	IFXLZSDSFPZFTJ-ZMIGGIFCSA-N	481.577	3.386	30	40	JGEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409356989	HULLBCUUPQEJLJ-UHFFFAOYSA-N	479.606	3.493	30	40	JGEB	
CCOC(=O)/C(=N/Nc1c(Br)cc(Br)cc1Br)C(=O)C#N	1554503648	ZVQJSGMAZSAEMB-WOJGMQOQSA-N	481.926	3.398	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F	8827084	YPSRSLDCSRUVPD-HSZRJFAPSA-N	478.524	3.082	30	40	JGEB	
C=CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O	9003917	UWZGDUZYCSNUBQ-INIZCTEOSA-N	489.644	3.049	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)sc2c1CCCCC2	9315681	FCKNRCDIOVRZKI-SFHVURJKSA-N	465.575	3.462	30	40	JGEB	
Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)CCC2	9444952	NNZPENWYPZQQLO-YYDJUVGSSA-N	472.636	3.351	30	40	JGEB	
N#Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21	9616722	SVJAQNHROOPHAZ-UHFFFAOYSA-N	456.502	3.163	30	40	JGEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2cc(S(N)(=O)=O)ccc21	9645692	FLTSIVMJQIEWKQ-GFCCVEGCSA-N	489.648	3.492	30	40	JGEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nnc1C1CCCCC1	12632519	PQXFYVNYLFOANB-HSZRJFAPSA-N	468.583	3.102	30	40	JGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C	15019800	UCSZRZQSZLHXDW-IAGOWNOFSA-N	495.646	3.451	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nc2scc(-c3ccc(C)cc3)c2c1=O	78239469	DVRUEQPWCXPKBX-UHFFFAOYSA-N	454.621	3.486	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907058	XWTLPRSYBCVQIV-YZUAANPXSA-N	456.583	3.275	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101101219	KOMVNFVGUYWBMG-NHFXJNLRSA-N	471.351	3.203	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305634	GFLMLQOAPWLUBZ-SCQYRGFBSA-N	450.969	3.329	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1	102498885	RRXWNTJFDBYUDZ-HOGKFDNTSA-N	495.532	3.093	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OC)cc3OC)o2)cc1	408778805	LHZMSQYWGGKTDH-VULFUBBASA-N	479.489	3.479	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O	409286410	WDRFVCTYRVGEBS-UHFFFAOYSA-N	450.676	3.466	30	40	JGEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])Nc1ccc(Cl)cc1	409407149	LGWPTEKMVOWWSE-MFRYECHYSA-N	494.891	3.407	30	40	JGEB	
Cc1cc(C)c2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1	35291503	KLTRTSFAUMWNFI-UHFFFAOYSA-N	478.574	3.396	30	40	JGEB	
CCOC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408742698	SFCAFAFHAZGKDW-CNPYVQQSSA-N	474.336	3.392	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccccc1Cl	408836629	TUMTTYVPUSZBBZ-FBHQFGEZSA-N	493.972	3.354	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	409054967	WSUILESYUVPCNE-AQTBWJFISA-N	467.499	3.100	30	40	JGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1	409140312	RFIWBFVUTBPYMX-HNNXBMFYSA-N	461.440	3.378	30	40	JGEB	
CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409289630	NZXUPHSBLCPOIF-UHFFFAOYSA-N	489.282	3.200	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1	409300937	YYMTYBGHJHSFHO-GFCCVEGCSA-N	474.311	3.464	30	40	JGEB	
NC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409307212	RYAWOIHRVXBTOQ-UHFFFAOYSA-N	483.440	3.464	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9353855	JIUNKSJKJMAUEH-JOCHJYFZSA-N	463.465	3.462	30	40	JGEB	
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1	9730870	RPKWFPTWOIMHNP-UHFFFAOYSA-N	464.522	3.461	30	40	JGEB	
COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1OC	22607079	VSNMXURBWNSMDK-FQEVSTJZSA-N	466.538	3.351	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1OC	101309461	LSZWQGVBWSRMRM-KSWXUPCASA-N	474.604	3.165	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	102527059	IBCSRTXPCANNKW-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
NC(=S)N/N=C/c1cc(Br)c(OS(=O)(=O)c2ccccc2)c(Br)c1	408898710	MKDQIUJPKMTHIH-QGMBQPNBSA-N	493.202	3.146	30	40	JGEB	
C#CCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	12628263	RACQWNPLRWXJHU-BOPFTXTBSA-N	458.280	3.074	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20190310	PPKVYEOVFHCQHN-QHCPKHFHSA-N	484.524	3.144	30	40	JGEB	
COC(=O)/C=C1\S/C(=N\Nc2nc3sc(C)c(C)c3c(=O)[nH]2)N(c2ccc(OC)cc2)C1=O	45150366	RZTKKTIMABSYCV-OXQCJDEQSA-N	485.547	3.130	30	40	JGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1OC(C)=O	59418311	GASBCJXHOCVBEX-PCLIKHOPSA-N	483.573	3.241	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1	102690134	IDUJOACUZBDJMM-HOGKFDNTSA-N	495.532	3.093	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1832067	CQZYCMNDSNQYSG-NLZIUFDSSA-N	488.565	3.198	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21	9263328	YWVVBVJPQSKLID-UHFFFAOYSA-N	451.527	3.215	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCOc3ccc(C)cc3C)nnc12	12553263	MCGMKAHOKVMTJX-UHFFFAOYSA-N	463.563	3.134	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1	19852516	KIBPYEXFRKSYAQ-UHFFFAOYSA-N	470.624	3.459	30	40	JGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1ccc2c(c1)OCO2	100110686	NGBUVYNPZZPJLV-IPVOUAOMSA-N	455.492	3.182	30	40	JGEB	
C#CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408565527	CECVZVFIZKOVOE-FSODHHQYSA-N	456.296	3.029	30	40	JGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc(Br)c1O	408727298	YGDDPNAOGDDATN-TVBJYKJHSA-N	454.118	3.448	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	408777800	JEPHOZRLQDDZGC-MHWRWJLKSA-N	469.291	3.445	30	40	JGEB	
Cc1ccccc1NC(=O)COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409449	VIXCPBJVOCTFHY-PCNTZYQVSA-N	474.473	3.062	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)c1C	9177073	XBXBVBCERSRORV-JOCHJYFZSA-N	492.532	3.292	30	40	JGEB	
COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12	22998644	YGMNOXKQBOGHRN-UHFFFAOYSA-N	452.536	3.164	30	40	JGEB	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O	30883918	CJONKFMYVDYVOC-RAMVYFITSA-N	469.626	3.382	30	40	JGEB	biogenic,in-vitro
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635299	FHBBTSLKLXNPMV-XWGOGYMWSA-N	454.932	3.160	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	101287052	QLIHLTOBVKGXFW-AYWGPLOBSA-N	466.534	3.252	30	40	JGEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1	222621665	TZXMGGNWZNBVAZ-UHFFFAOYSA-N	457.527	3.429	30	40	JGEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	409043737	AFFRUXLAZZLRDX-MHWRWJLKSA-N	473.268	3.458	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	8740915	JFYWVRJDKWNZGT-QHCPKHFHSA-N	496.560	3.013	30	40	JGEB	
CN(C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccco2)c2ccccc2S1(=O)=O	9206650	YYVIPNWVJVAGJT-UHFFFAOYSA-N	466.515	3.254	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1	9349614	NYGIAPMAALMYPF-QFIPXVFZSA-N	484.574	3.086	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556787	JXUMFTYMOZGGTC-WXTAPIANSA-N	464.493	3.494	30	40	JGEB	
CSc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95480064	SUISRVIKQUWKGZ-UHFFFAOYSA-N	451.596	3.287	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1	102877837	WFMUYYCEMUDECE-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102879663	GDKKUGCZXGIIOP-AYWGPLOBSA-N	495.532	3.056	30	40	JGEB	
CCc1sc(/C=N/n2cnnc2SCn2ccc(C(=O)OC)n2)cc1Br	2733941	LQXIIYIYXYKOPO-CNHKJKLMSA-N	455.363	3.280	30	40	JGEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12	12925747	PMTXSLNGTPNFAV-UHFFFAOYSA-N	451.552	3.090	30	40	JGEB	
O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2	15304804	GNAQVDNIRPOBEE-UHFFFAOYSA-N	473.308	3.252	30	40	JGEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)c(C#N)c1C	19852688	NVJBRIWOAQJRME-UHFFFAOYSA-N	455.565	3.090	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)o1	20291115	XOKIMHRZXKHTPF-UZUQRXQVSA-N	466.534	3.212	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300454	QICHERHCUBNCFO-FBILQTODSA-N	454.932	3.160	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C	408591287	SQVOWHTYKGANQE-ORVQXIFFSA-N	460.490	3.398	30	40	JGEB	
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(Br)c(O)c(Br)c1	1529292924	YOXXVHHPQYLVPN-KQVHPVGASA-N	466.129	3.304	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)o1	8996458	ALLDVSMSRKVSHT-HOGKFDNTSA-N	454.523	3.129	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	19938538	PWACFSPSOQTAKR-XMMPIXPASA-N	496.560	3.013	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	24608754	IXIMGOWBGWALAO-UHFFFAOYSA-N	475.998	3.436	30	40	JGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3CC[C@H](C3=O)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	104151155	XIMIIHWJGBEWPY-MYGLTJDJSA-N	478.588	3.256	30	40	JGEB	
Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)c1	13811539	OANVAUAFKZTWRA-BZCMBBQRSA-N	452.539	3.053	30	40	JGEB	
C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1OCC	15932024	DGFMMARWTQDGRW-UYRXBGFRSA-N	459.549	3.189	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1	32502583	PMXUGTGTGCSBGZ-QNWGQDPCSA-N	450.969	3.193	30	40	JGEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccccc2)c(OC)c1	33636131	PDSWBUPIBXGHFU-SSDVNMTOSA-N	465.373	3.293	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	36037852	HIBTZXAZKZYBSE-IFZYUDKTSA-N	481.526	3.411	30	40	JGEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(O)c(Br)c2)NC1=O)Nc1ccc(F)cc1	62645705	CPPCQUGCDQRDLI-MNPVBQOISA-N	465.304	3.244	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)s1	102865480	QODLRNVEPYTFOA-LFVOPCPISA-N	459.543	3.043	30	40	JGEB	
CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409125384	ABTIWFCRLXYXAI-OAHLLOKOSA-N	499.301	3.163	30	40	JGEB	
O=C1Nc2ccc(Br)cc2C1=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1	409224189	JTVPXXHTONVLGK-UHFFFAOYSA-N	485.390	3.383	30	40	JGEB	
COc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccccc1F	1064181	GRYRLTJOQKSOKN-AFUMVMLFSA-N	467.478	3.468	30	40	JGEB	
CC(=O)Nc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1	9562880	QKYGWQMIXYDLSD-YDZHTSKRSA-N	497.489	3.498	30	40	JGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc2c(c1)OCO2	12412073	NGBUVYNPZZPJLV-FNWSHLARSA-N	455.492	3.182	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	20265568	VUKJKRXOLFOPMF-XMMPIXPASA-N	478.545	3.171	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20439750	QSDNLMGZNRCSSN-HSZRJFAPSA-N	474.561	3.170	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	35898318	GGMCUTIAFABYPX-PDXHDDNESA-N	471.550	3.278	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(C)C)c(OCC)c2)C(=O)NC1=S	408901431	FDXZUFKUPHTTJJ-MDWZMJQESA-N	453.358	3.448	30	40	JGEB	
C=C(C)Cc1c(OCC(=O)NCCOCCO)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8792518	WOUWISIIRSBRLX-UHFFFAOYSA-N	485.540	3.214	30	40	JGEB	biogenic
C=CCc1cc(OCC)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	12549102	ADHXYDZBQLXAKI-UHFFFAOYSA-N	474.579	3.161	30	40	JGEB	
COc1cccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C#N)CCCCC4)C2=O)c1	13102386	BGSOAINJQXAOHP-QHCPKHFHSA-N	452.536	3.303	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O	16986846	CWTRIGZNYSBJKV-STQMWFEESA-N	495.673	3.156	30	40	JGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	20190355	HEBMUSHGQQYAMH-NFPSEPLVSA-N	477.517	3.295	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	20561715	WODLHXOBZNBHGL-GJULWVSJSA-N	471.550	3.278	30	40	JGEB	
CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nnc1-c1cccc(C)c1	36440935	PGBXAOIIEWXBOQ-UHFFFAOYSA-N	498.634	3.475	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304823	CXGHTKMJWJWODN-DGMLXKACSA-N	474.560	3.335	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317493	QEHXGEIQUIVGPR-PONTWAKMSA-N	488.587	3.122	30	40	JGEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	226694110	QSVQWKASDIVOJM-LWDFLMAKSA-N	454.118	3.448	30	40	JGEB	
O=C1C(S(=O)(=O)O)=CC2=CC(=S(=O)(O)O)C=CC2=C1N=Nc1cccc2ccccc12	409415838	GBAPPIZHQBAJKA-UHFFFAOYSA-N	458.473	3.431	30	40	JGEB	
CCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222988	ZUPPXZRFVYWUOI-BYNJWEBRSA-N	471.517	3.388	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9240042	WVHKQGAJHPIFFV-JBCNATCCSA-N	485.606	3.303	30	40	JGEB	
C=CCSc1nc(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1	13775073	HKZVJYVHSHXPCH-GOSISDBHSA-N	452.488	3.493	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(C[C@@H]2CCCO2)c1C	14190171	LSMPYGHRYYVOAC-KRWDZBQOSA-N	451.556	3.077	30	40	JGEB	
CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCC(=O)O	32109669	NTOARWSMUYYLBT-AQHIEDMUSA-N	477.315	3.479	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100895793	LHPPYHKSLXFIOM-GKVQKNEHSA-N	462.549	3.099	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)c1	102744770	IJVRWUFSFXRFDF-WOOAAIBNSA-N	452.536	3.477	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	102746683	QMWOKXSHPMKWNA-HOGKFDNTSA-N	454.571	3.198	30	40	JGEB	
Cc1c(/C=N/NS(=O)(=O)c2ccc(I)cc2)c2ccccc2n1C	408811785	LYBMYFXCHLJPLR-YBFXNURJSA-N	453.305	3.404	30	40	JGEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	408902623	OWXBZDXBSHNWDJ-UKTHLTGXSA-N	451.342	3.225	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1	2189727	CBMRAXJIBWUENH-LUDQZLGDSA-N	466.584	3.425	30	40	JGEB	
COC(=O)c1cn(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c2ccccc12	8826258	DGEREKRVLXZBQQ-UHFFFAOYSA-N	482.562	3.317	30	40	JGEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc(C#N)c1=O	13074263	KFCWCZGJUJTFGM-HTAPYJJXSA-N	483.540	3.200	30	40	JGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1	16510727	OHOPTZGTHPYOMZ-UHFFFAOYSA-N	481.574	3.312	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20309001	HVOKYWOIOJEDNB-JOCHJYFZSA-N	486.952	3.355	30	40	JGEB	
CCCCCCCSC[C@H]1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	73278453	SAHCNJNBEXQOTH-DSTPWPQCSA-N	496.710	3.139	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118917687	BKULYGKWNYMZML-MOENXCRVSA-N	490.597	3.117	30	40	JGEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccco1	408718636	NKRPJBDNLFONCH-PCLIKHOPSA-N	477.525	3.339	30	40	JGEB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(C#N)cc1)CC2	1549166746	HLJVSKBBGCBJFZ-HSZRJFAPSA-N	458.562	3.269	30	40	JGEB	
C=CCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	1879918	CYABOQMWNZORPN-OPEKNORGSA-N	465.311	3.433	30	40	JGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1	8964511	HYDBVERIPJGJBI-SOFGYWHQSA-N	484.525	3.013	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9242651	WDWROIYQLRJYEP-DNXWWZNJSA-N	490.556	3.173	30	40	JGEB	
COc1cc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc(OC)c1OC(C)=O	9357416	ANBUVELMXJGMPX-FSJBWODESA-N	464.507	3.449	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635139	SPHYKRZREQZLSE-OOADYSHXSA-N	481.393	3.130	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33369948	QJKLUUXZKDPRHN-NRFANRHFSA-N	495.605	3.229	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	102862509	ZSTCNVABCIBVSD-PGVNHDJNSA-N	498.536	3.090	30	40	JGEB	
O=C1NC2=C(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCCCN2c2ccc([N+](=O)[O-])cc21	103449845	HWFQQWCKOCLDDA-SRZZPIQSSA-N	467.398	3.454	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	8441400	VOWKUCQUORMZSR-ZPBXOSQXSA-N	465.502	3.482	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789244	XWTLPRSYBCVQIV-GVPJKIATSA-N	456.583	3.275	30	40	JGEB	
COc1cc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)cc(Br)c1O	9540321	ACQQHTUNJDMVJU-NVMNQCDNSA-N	482.359	3.019	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	20332287	WOQDJOGNQKGEIN-HSZRJFAPSA-N	494.544	3.165	30	40	JGEB	
CN(C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O	29748571	ZSZWVEQYQDBOKT-UHFFFAOYSA-N	456.564	3.393	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	33579078	PLFKNPLZQJSKJI-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)s1	34895904	AWKOEIOPYKETPZ-UHFFFAOYSA-N	488.060	3.048	30	40	JGEB	
CC(C)NC(=O)CSc1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35306580	VHMKGTPXHIJJOI-UHFFFAOYSA-N	474.608	3.026	30	40	JGEB	
CS[C@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716380	VURLXVSCBXYNAA-DJJJIMSYSA-N	454.342	3.113	30	40	JGEB	
CCCCCCCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1	101087095	ZWEPDIQJEMDPHB-UHFFFAOYSA-N	480.657	3.159	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102368980	LXLDQOIQIRTFKZ-AYWGPLOBSA-N	495.532	3.136	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9046435	MRSPXNBDORNOOJ-AYWGPLOBSA-N	466.509	3.144	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	17731863	CXTBOKKLPAUSDI-QHCPKHFHSA-N	482.533	3.005	30	40	JGEB	
COc1ccc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C	26254985	HUEHGLUPXSRBGW-JQWIXIFHSA-N	461.466	3.325	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1	102889082	PNTYRMMYEOGOEF-HOGKFDNTSA-N	475.453	3.459	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC	253572345	QBJRIAYXKFBEIX-UVIBQPPESA-N	480.302	3.230	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	703015	GWTXJUUIARYKCQ-DEOSSOPVSA-N	492.528	3.448	30	40	JGEB	
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2	3292637	FDXHJFSVMCIYEU-UHFFFAOYSA-N	455.536	3.199	30	40	JGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O	3646446	PSGWBAGKHIOJRW-HNNXBMFYSA-N	450.292	3.484	30	40	JGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2CCCc1ccccc1	8809372	UIVPPSAGPYZQMN-ZVHZXABRSA-N	481.354	3.265	30	40	JGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1	12843371	WXIAJDCJOXJKBC-UHFFFAOYSA-N	472.523	3.089	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC	20219337	UAEITSMCKNXLER-DEOSSOPVSA-N	496.560	3.395	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(O)c(OC)c1	20292043	JSUOZBYAXBJCLL-DEOSSOPVSA-N	496.560	3.482	30	40	JGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102486656	JXRXSWIRBSULFY-HOGKFDNTSA-N	454.523	3.212	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1	102880299	QMLJGJYFKRFFPT-HFEWCJDKSA-N	462.550	3.333	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)[C@@H]1c1cnn(C)c1C	103160141	SWRZOIVIYJFANO-VBAMYXKLSA-N	451.571	3.482	30	40	JGEB	
CCc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408532692	IUAYIMSAEFOOBV-HNNXBMFYSA-N	461.259	3.455	30	40	JGEB	
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(Br)c(O)c(Br)c1O	409048073	QZNMBSCAVQSTOO-LVNSKMEASA-N	482.128	3.010	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC	8744076	CNUKQGVHBBQRDA-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	9374729	QRNSALVSMSAEKX-LHSJRXKWSA-N	451.475	3.021	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	12757614	CRGRDXJUAXSDHN-HSZRJFAPSA-N	492.528	3.361	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nnc1[C@@H]1CCS(=O)(=O)C1	21999283	FAKABFTZTRVXEW-ZTBAGEHQSA-N	478.684	3.179	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1	32502581	PMXUGTGTGCSBGZ-UGJKGHESSA-N	450.969	3.193	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506729	JEPLLJMRIZDDKO-JROKQLJMSA-N	465.394	3.293	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	101287895	JXCGYAIEMRZDPU-HOGKFDNTSA-N	466.534	3.252	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1	102890997	SVXSAELOJLAKKQ-NHFXJNLRSA-N	452.463	3.099	30	40	JGEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)s1	222789550	VQQIKYOFCGUBSS-UHFFFAOYSA-N	468.626	3.498	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)OC(C)C	409404410	LCBRGTZZAKILON-HZVDNRATSA-N	460.914	3.210	30	40	JGEB	
CCOC(=O)COc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409409923	XVPPMKGWNXGOOM-BYIOMEFUSA-N	461.518	3.177	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1	9487471	WNHWQWYFFDKYTF-HSZRJFAPSA-N	486.480	3.418	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1	9557374	AEZIOASKUZPYBE-WINIVTDRSA-N	476.529	3.363	30	40	JGEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)cc1)N2	13063209	MUANTENGVKOQCV-QNGOZBTKSA-N	483.528	3.468	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc([N+](=O)[O-])cc1	20309215	OQKBDSLHNQXMCD-LJQANCHMSA-N	459.886	3.484	30	40	JGEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)nc(-c2ccccc2)c2c1CCC2	20624942	WJSBTHLNMXBOSV-UHFFFAOYSA-N	465.557	3.074	30	40	JGEB	
C=CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nc2sc(CC)cc2c1=O	21984873	KZIOJTHXAPWQAJ-UHFFFAOYSA-N	464.576	3.393	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	102699000	FCTUQMDHZPXXIA-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	102894287	BFPNZWABHKWKRX-NXLSWJSLSA-N	480.561	3.325	30	40	JGEB	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	229880861	KBDSLGBFQAGHBE-DEQPFJFXSA-N	470.518	3.137	30	40	JGEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccccc1C	408922642	FQRYPSMTDGJVCD-AWQFTUOYSA-N	455.321	3.354	30	40	JGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O	1531382874	QRZJGSWETCMMDR-UVHMKAGCSA-N	462.893	3.472	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556794	YZUAODNKUMBABO-VWLOTQADSA-N	450.466	3.127	30	40	JGEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)c1	12884140	XFDVAXSHRYEYDY-IHQWOVMBSA-N	489.480	3.208	30	40	JGEB	biogenic
N#C/C(=N\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1nc2ccccc2s1	15906550	YEWKVROAAFSRBT-JJIBRWJFSA-N	461.956	3.310	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	72191606	KFHUSBSIGTVSLI-HNNXBMFYSA-N	452.540	3.090	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102603592	BDYHSYJPPJXOJA-LFVOPCPISA-N	493.497	3.031	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	102878309	SOWGBGXPHRRSSG-ZHHPLPSFSA-N	495.532	3.056	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1	225625553	VYLMDEOHLJRRMR-HNNXBMFYSA-N	456.615	3.398	30	40	JGEB	
CCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	504574831	DALKLAYLIPSCQL-OOBCZZLASA-N	472.578	3.335	30	40	JGEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	703247	FIZBSBSDEQNQPS-AVRWGWEMSA-N	476.573	3.483	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8859379	IEKUJZWSMQNJGK-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(CC(C)C)c3ccccc32)c([N+](=O)[O-])c1	9136764	RNAWNWBGQCQZJL-DARPEHSRSA-N	473.555	3.444	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1	15759989	DVDDYRXYWQSIDX-UHFFFAOYSA-N	472.979	3.482	30	40	JGEB	
CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682186	ZXILXPXEEFNNMW-CTNGQTDRSA-N	462.296	3.130	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	118918258	ZLCYIEHMEHJOFC-PIPGTREESA-N	474.598	3.089	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409104984	HGWFXNZFQHBBCA-VCHYOVAHSA-N	498.333	3.310	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1OC	8892349	ABLYPFGJRDZWBV-GOSISDBHSA-N	462.296	3.037	30	40	JGEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(CC(=O)OCC)c1ccccc12	9013497	VRKIFXOPMASZOK-MHZLTWQESA-N	496.560	3.021	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CC)c2ccccc23)cc1	9556829	VGIPEJCYWLBECO-AREMUKBSSA-N	464.518	3.221	30	40	JGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1	12890806	CHNKBXKYMPDRMW-MOPGFXCFSA-N	460.530	3.406	30	40	JGEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1	18039007	JPSDPWQOVFMBOL-UHFFFAOYSA-N	459.618	3.184	30	40	JGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1O	18198998	JNNVPOVJMMIKHR-PEBXRYMYSA-N	463.494	3.007	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc3cccc(OC)c3o2)=C(O)C(=O)N1CCN1CCOCC1	20219828	NAJHJSAODCJKJC-HSZRJFAPSA-N	492.528	3.361	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1	20357671	CPNMVSAVQZTVHB-JOCHJYFZSA-N	452.507	3.106	30	40	JGEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	21731151	LFNQRPHSCDUWRI-UHFFFAOYSA-N	450.524	3.252	30	40	JGEB	
CN(CC(=O)Nc1ccnn1Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C#N)cc1	25338770	HQJCDQUSOKEXRB-UHFFFAOYSA-N	465.579	3.360	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32507483	OBBVGEPFUJGKLY-ZKACAFABSA-N	456.923	3.462	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32507500	HPAZCQSRPRNQOC-VLWKVARASA-N	468.959	3.332	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918768	VCFBNEFNDQSRKH-IUPDLHNJSA-N	488.650	3.185	30	40	JGEB	
C#CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409356148	FGQTZLIRJIGQEE-UHFFFAOYSA-N	462.687	3.421	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	4787399	UPFNEZNYTXQDJX-YHBQJITHSA-N	487.549	3.277	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1	20132414	ZOAZESRPYZDNBA-OAQYLSRUSA-N	454.523	3.242	30	40	JGEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1	29250828	BMXOFPHWVIAGCP-UHFFFAOYSA-N	499.575	3.472	30	40	JGEB	
COc1ccc(C(=O)[C@H]2/C(=N/N)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1	32593337	XGBLNFNXYJCJJJ-GOVYZMHVSA-N	459.502	3.307	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1C	102535278	SOBYNRHYNIDFTR-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
CC1=C[C@H]2[C@@H]3C[C@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C/C(=C\O)C(=O)C=C12	118917741	WKLPTHVGGWUGJV-BNKLUMOJSA-N	458.551	3.397	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	408694707	LRZJMLFFZKRNNY-XNTDXEJSSA-N	461.312	3.264	30	40	JGEB	
CN(CCS(=O)(=O)OCC(F)(F)F)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1	2679584	AEWMVZNRONNKGS-QGOAFFKASA-N	468.453	3.376	30	40	JGEB	
COc1ccccc1/C=N/n1cnnc1SCC(C)(C)NS(=O)(=O)c1ccc(C)cc1	3227123	PJHZGKHCJNEIPC-YDZHTSKRSA-N	459.597	3.327	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1	3997756	GMOPCRIOXZGXTA-XNMKTSCDSA-N	482.587	3.072	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9271424	CYWXPRIRQGEDEZ-HOGKFDNTSA-N	454.523	3.212	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc(Br)c2)cc1	9424653	XGFVCWQBOCIWKN-HXUWFJFHSA-N	490.350	3.435	30	40	JGEB	
COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1	9425382	KBEWSQFEOGBPST-WYMPLXKRSA-N	474.470	3.415	30	40	JGEB	
C=C(C)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	12363806	GTAAQHYWQCKRKT-GGISIDAXSA-N	461.587	3.335	30	40	JGEB	
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4c(ccc(OC(C)=O)c4[N+](=O)[O-])[C@H]3[C@H](O[N+](=O)[O-])C[C@@]21C	12364651	KHIFRVUISMZXPR-FLEYZCCHSA-N	486.477	3.498	30	40	JGEB	
Cc1ccc(/N=C(NCCN2CCOCC2)/C(=N/CCN2CCOCC2)Nc2ccc(C)cc2)cc1	17154957	YZLPLCMVFLGCLY-UHFFFAOYSA-N	492.668	3.098	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(F)cc2)cc(OC)c1OC	18199551	URDKUOWVAUPFLY-RNODOKPDSA-N	493.491	3.186	30	40	JGEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1N1CCOCC1	21736611	CBQREHFSNAXXQA-UHFFFAOYSA-N	479.610	3.204	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1	65575776	XFRDMMGQUGAJNX-UBLKFNIESA-N	498.630	3.142	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(I)cc1	102491196	ODYGUNUVQAQFNE-UYTDBDHRSA-N	467.259	3.342	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1C	102925485	BSEZNVXCWWSLMK-OBVHCKHUSA-N	462.506	3.127	30	40	JGEB	
CCOC(=O)/C(=N/Nc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O	104318132	VLMNOKHRICMBLE-NCELDCMTSA-N	471.311	3.377	30	40	JGEB	
O=C1C(=Cc2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)c2ccccc21	108074237	GJJNGOWDEQNMME-UHFFFAOYSA-N	456.292	3.149	30	40	JGEB	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918460	QJQTUBVOEIHWIT-CQASVOJLSA-N	459.583	3.437	30	40	JGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2ccc(OC)c(OC)c2)S1(=O)=O	224587468	IVILFXMOBWTNLM-UHFFFAOYSA-N	488.562	3.104	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	408727053	DGYYWXMMXPWNAY-FGEXJBCWSA-N	454.438	3.353	30	40	JGEB	
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)ccc1OCC(=O)O	408943248	YPPCSQDSAASMGB-PMKWZRIOSA-N	456.476	3.399	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(N)=O	1531337287	UPOZIPGWOQPHBP-DKZNWEEVSA-N	457.328	3.419	30	40	JGEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C1	4327840	IUMXMQSPIMHHAM-VQTJNVASSA-N	457.534	3.333	30	40	JGEB	aggregator
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1ccncc1)C(F)(F)F	12402201	QXAWTFUUFJWIRE-QFIPXVFZSA-N	458.440	3.193	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	101287523	NHKDVRSHUWMCMC-NXLSWJSLSA-N	478.545	3.101	30	40	JGEB	
CCn1c(=O)c2ccccc2n(CC(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)c1=O	104999869	LDUTWGFFDFGZBF-YYDJUVGSSA-N	450.564	3.093	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	8982195	LAQIXELGRVWSSH-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(F)c4)n(Cc4ccco4)c3nc12	9191994	YQTZAZDUFFTGAE-QUPMIFSKSA-N	453.433	3.351	30	40	JGEB	
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21	9872038	JLKGUQCBUVSHLT-XMMPIXPASA-N	464.547	3.262	30	40	JGEB	
CCc1nc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13718479	IMUVBLOHJCGXDN-UHFFFAOYSA-N	463.607	3.204	30	40	JGEB	
N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	18066177	ZUEXDCVKHSECEI-LKKXKRCMSA-N	476.312	3.281	30	40	JGEB	
CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61714943	GNOZYRIMUCAWJO-IBGZPJMESA-N	473.533	3.239	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102492490	BFHFQFWDLQZMRH-AYWGPLOBSA-N	484.549	3.221	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102718117	NYMWOPUDCLACJK-YDJIHCHBSA-N	483.546	3.482	30	40	JGEB	
CCN(CC)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)c(O)c1	408721244	NJNCJMQACJFXLV-FMCGGJTJSA-N	497.357	3.361	30	40	JGEB	
CCOc1ccccc1NC(=O)COc1ccc(/C=N\N2C(=O)CSC2=S)cc1OC	409349105	UYBZGOLPXCIJQM-JJFYIABZSA-N	459.549	3.306	30	40	JGEB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C#N)cc3)C2=O)cc1	2620884	FYEBYOUDMCXWEU-UHFFFAOYSA-N	470.485	3.010	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1	8827672	KFTVTKHBNXLOMJ-DEOSSOPVSA-N	490.535	3.230	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	9329004	LZXVEMUXWXWCJY-NPJIAGGLSA-N	492.572	3.404	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	20292880	INKRYYZVXVSRHO-QFIPXVFZSA-N	451.523	3.163	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1	107798226	WTLHAKXFFKSXFX-DEDYPNTBSA-N	450.491	3.459	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OCC)c1	409324053	RPXNGJGWFKULQX-UHFFFAOYSA-N	487.354	3.257	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccccc1F	409407367	TXYPOVBDNLWDJX-WDIJOQRFSA-N	477.492	3.383	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	9177616	FPWHSKOFBHWKSR-GOSISDBHSA-N	457.552	3.077	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9270745	MZPZSOIYWHILCZ-ZHHPLPSFSA-N	484.549	3.139	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1[C@H]1COc2ccccc2O1	9608527	XVHXASBIEBDFQM-OAQYLSRUSA-N	462.531	3.471	30	40	JGEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1	9984815	NJVQHDJZWMPHMS-UHFFFAOYSA-N	451.552	3.300	30	40	JGEB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1c(C#N)c(C)nn1-c1ccccc1	10888652	KRCHOQLHXLTTKQ-UHFFFAOYSA-N	450.520	3.159	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccsc2c1=O	12642214	NVUJAVVRBULQMN-UHFFFAOYSA-N	457.577	3.338	30	40	JGEB	
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O	16779068	HIRALKNBFIOHAN-IZWLJYDLSA-N	467.550	3.439	30	40	JGEB	
COCCCn1/c(=N\C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102481736	BWEGKOZRYMYBKS-FAJYDZGRSA-N	455.518	3.224	30	40	JGEB	
CC/N=C1\S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1/N=C/c1ccc2c(c1)OCO2	103006962	AUBSCMBPWUVQJS-OGBYASLRSA-N	499.505	3.015	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1	223408718	AFIVPKOMVJCOHM-UHFFFAOYSA-N	475.002	3.374	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3)oc12	8816780	SWHCSXQEUKYUJD-JOCHJYFZSA-N	462.502	3.352	30	40	JGEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccco3)c2c1=O	9003930	FTYBRCINXMWKQV-CQSZACIVSA-N	493.632	3.032	30	40	JGEB	
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9357462	PBFFGNIURUXACM-MOPGFXCFSA-N	475.549	3.150	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313495	HBBQBBRNMIKENU-IUKMQXEJSA-N	492.572	3.404	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(I)cc1	102491189	ODYGUNUVQAQFNE-IBOXJLQUSA-N	467.259	3.342	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1	102497084	IIYKNMYFXVBZRI-AYWGPLOBSA-N	489.532	3.462	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	102886249	PXXDEQVOKQCFAB-AYWGPLOBSA-N	466.534	3.317	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	103960990	IOOMZOGVJGKZTL-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(OCC)cc2)cc2cc(Br)ccc21	408578096	SYCSLCNWLOQLCO-UHFFFAOYSA-N	485.338	3.427	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1C	9007556	SUCJNTGRCJTYRS-NRFANRHFSA-N	471.529	3.477	30	40	JGEB	
CCCCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	13661121	NLLBANXHVOJTBJ-OQOJFCMRSA-N	499.592	3.490	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc(Cl)ccc1O	20309052	GHCGLCOQKHBPPW-OAQYLSRUSA-N	474.916	3.485	30	40	JGEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCCN5CCOCC5)c4ncn3n2)cc1	20622674	NGRYUDROJJSCPI-FSGOGVSDSA-N	491.596	3.368	30	40	JGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccncc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918181	WRXHDFOIONYSGJ-XUVXKRRUSA-N	463.515	3.492	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306521	QICPODUSQYLBAX-UGJKGHESSA-N	450.969	3.016	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316277	DWGLYOHJEKQOJS-ZRFXMRQPSA-N	466.968	3.029	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C	102925415	VGIUXAWJCUCLPA-IAMBOQNYSA-N	475.501	3.444	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1	6499243	MMQBJRNNHVSVHT-JOCHJYFZSA-N	478.574	3.153	30	40	JGEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc([N+](=O)[O-])cc2)=C(C(C)=O)S3)cc1	9737583	AWXYMSGMBQUCSI-UHFFFAOYSA-N	451.464	3.410	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	12692036	PQSTXTYVACFKSL-SDNWHVSQSA-N	492.645	3.481	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	19861545	SCXLWWHZPCJBSH-HHHXNRCGSA-N	459.546	3.212	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)o1	20291121	XOKIMHRZXKHTPF-HXOBKFHXSA-N	466.534	3.212	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20310445	JDOIYKXGWXRSRM-DEOSSOPVSA-N	496.560	3.018	30	40	JGEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)O[C@H](C)C2	25046149	KWIFEGAQGVJMPK-RCMYXZNBSA-N	457.548	3.326	30	40	JGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1	100478751	VOLXHGURLOAEMC-HAVVHWLPSA-N	458.540	3.357	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	102537354	WABLODKKRBYMJW-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408742867	TVJNUXOXGLZMCG-IEEVUCOHSA-N	461.297	3.432	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)o1	9042010	UUOVNABXNIHLKI-OBVHCKHUSA-N	471.554	3.473	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OCC)cc3[N+](=O)[O-])nnc12	9403368	DJRIKXZKOBECQO-UHFFFAOYSA-N	480.506	3.268	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(Cc2ccccc2)c1C	13164562	NDSLWVKEXIFFPE-UHFFFAOYSA-N	454.534	3.332	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	20229564	CNMLIKRKUVHAKE-NRFANRHFSA-N	451.479	3.300	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cc(Cl)ccc1O	20309203	UVIHLASXKCBCPP-HXUWFJFHSA-N	460.889	3.095	30	40	JGEB	
Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)s1	21704602	TWJLYHCDLRWHII-UHFFFAOYSA-N	493.561	3.386	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(Cl)c21	100909608	SVQFWVPWZVCAIU-LNVKXUELSA-N	477.995	3.304	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102697146	LZZMAVFOKYCRTN-ZHHPLPSFSA-N	498.576	3.483	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102701106	HUNPGZWJRDKTGT-NXLSWJSLSA-N	480.561	3.236	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102873104	VZDYFKQEDMIKQM-HOLWXTBYSA-N	453.491	3.313	30	40	JGEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408891175	MOHNJDQFPWBYQH-SRZZPIQSSA-N	473.423	3.120	30	40	JGEB	
Cc1cc(C)c(NC(=O)/C=N/OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1	2646543	VMYGYIOXNGRSOM-AUEPDCJTSA-N	460.874	3.017	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8859316	ZVIWSUJUGUEUSI-HSZRJFAPSA-N	484.549	3.296	30	40	JGEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)c(Br)c(Br)c1O	13915116	PBPDNPCCDWGLNZ-GFCCVEGCSA-N	450.152	3.308	30	40	JGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)ccc1O	18198991	WBUVITUSWVIDGJ-JLCFBVMHSA-N	463.494	3.007	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@]12C(=O)N(C)c1ccccc12	24147796	VUJUNZPFOUJWBV-XMMPIXPASA-N	498.377	3.110	30	40	JGEB	
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NCC#Cc1cccc(C(F)(F)F)c1	24449282	OLJBIHMXYWNJKG-UHFFFAOYSA-N	456.511	3.262	30	40	JGEB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	24508273	YQZPPFCCCXTPHS-SFHVURJKSA-N	496.536	3.181	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc(OC)ccc2OC)cc1	102643224	CBOWZYWZJGLLTL-LCOUTEJOSA-N	453.491	3.313	30	40	JGEB	
C=CCNC(=O)NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1	3448541	XCYRCJYQVRFHOC-UHFFFAOYSA-N	473.352	3.252	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1	8858323	LKJKDEWEOLVCRW-DEOSSOPVSA-N	496.560	3.013	30	40	JGEB	
N#CCn1c(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O	9119629	UUNPXEDEOMYUSV-UHFFFAOYSA-N	464.909	3.169	30	40	JGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	13690270	PLKCWSJSISFXNH-QFIPXVFZSA-N	454.498	3.135	30	40	JGEB	
C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S1)c1cccc(OCC(=O)O)c1	16043900	NYZCJKDHTMKTOO-GTPWMTBTSA-N	468.535	3.107	30	40	JGEB	
Nc1nc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nc2sccc12	24535297	BQMSCWAEHWAZQC-UHFFFAOYSA-N	490.636	3.255	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32504941	SORMNAHCMQAGAZ-PTOKGBLOSA-N	480.995	3.201	30	40	JGEB	
O=C(O)COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl	409078509	IODZNYOJBSYHAR-UHFFFAOYSA-N	459.882	3.301	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC(C)C	409357144	JBZCZTLVIUGRRK-UHFFFAOYSA-N	490.310	3.086	30	40	JGEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2358269	JILVWABDLFRJLN-PXNSSMCTSA-N	463.513	3.281	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	4764101	KFQROEKXKTVJNZ-XFPJRNFQSA-N	457.523	3.356	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1)c1ccccc1	9292185	YQVADSWLVLRECR-KJLCEUDHSA-N	469.541	3.419	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1	9420068	KVHMVNQFJRRMMF-KLQLYEPUSA-N	464.952	3.026	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	19858551	QPMHNDBVAUWGJQ-WVFSVQOHSA-N	483.542	3.396	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	20264255	FOHPTVPJWDPOSH-HSZRJFAPSA-N	484.549	3.378	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)c1C	102541670	QKVRBHKUCNAWEF-HFEWCJDKSA-N	492.532	3.135	30	40	JGEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(N)=O)CC2)c1	3274048	UEKYNVGLTPPGON-UHFFFAOYSA-N	491.997	3.067	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1	8445177	LSADHLJITTUMEC-JDCXBEBJSA-N	473.554	3.009	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	9089212	NBFVMUMBUGUHIU-AYWGPLOBSA-N	484.524	3.074	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC	20219524	DBBVJFROIXTSKW-XMMPIXPASA-N	496.560	3.395	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	102527766	BKBJASPWBAHHTA-ZHHPLPSFSA-N	495.532	3.056	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(OC)c1	102752402	OXFLQLRLRJOXGO-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102888191	SDLNRFYDSOZUSU-MOBKVPTQSA-N	468.550	3.474	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)N(Cc3ccccc3)[C@@](C#N)(CO)C2)cc1	1772820907	CERYWAAUUQJBTC-CLJLJLNGSA-N	461.587	3.498	30	40	JGEB	
COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1	9671629	QGINTYBXDAVBNF-UHFFFAOYSA-N	451.504	3.409	30	40	JGEB	
CCc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)CC2=O)cc1	13098454	FSWXIPARVVILTP-LJQANCHMSA-N	482.606	3.491	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20171202	YQKKGGACCCTHDV-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc(OC(F)(F)F)cc1	71285681	FJQFQZNAKRZRSP-CJEGQJQSSA-N	453.808	3.045	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O	409041186	JAXPTDKZCWZQNX-OVCLIPMQSA-N	454.298	3.069	30	40	JGEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1	409408112	PGHKCDVZXKVIRZ-GKHNXXNSSA-N	494.891	3.407	30	40	JGEB	
CCCCCCCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	2055842	CNJMLZLDFCMJIM-UHFFFAOYSA-N	459.528	3.277	30	40	JGEB	
CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	9047404	JHPHXLVXKYNGLG-SOFYXZRVSA-N	453.266	3.270	30	40	JGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1	17949344	YTVQZHKPKJKETJ-BGABXYSRSA-N	485.544	3.394	30	40	JGEB	
C#CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1	40146304	ORYQPENSILQUPT-INIZCTEOSA-N	473.982	3.376	30	40	JGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1cccc(I)c1	408531514	GZCGPEUBIZEQAI-LBPRGKRZSA-N	451.195	3.032	30	40	JGEB	
COc1cc(/C=N/N2C(=O)CN(C(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	408973772	BPFRQXHXJVTEGO-IZEYGWMZSA-N	487.553	3.324	30	40	JGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	409069387	KRKNPDMFCQODJN-UHFFFAOYSA-N	451.435	3.050	30	40	JGEB	
COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C[C@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1	2366355	FSHLMNHPGOAWIL-WAIKUNEKSA-N	480.483	3.391	30	40	JGEB	
C=CCn1c(SCc2cc(F)ccc2F)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	3052276	GSELIDWGETWZJK-UHFFFAOYSA-N	498.555	3.491	30	40	JGEB	
COc1cc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S2)cc(OC)c1OC	3233412	BJXVOUCMGLEHCN-HPMPDSITSA-N	476.942	3.316	30	40	JGEB	
C/C(=N\OCC(=O)NCCCCNC(=O)CO/N=C(\C)c1ccc(C)cc1)c1ccc(C)cc1	8400401	ITXHNJNXGMLOER-VFIVCBTMSA-N	466.582	3.497	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	13576489	PJRIWWJTFYODAK-ARBPTSGCSA-N	457.552	3.105	30	40	JGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)ccc1O	18198995	WBUVITUSWVIDGJ-PEBXRYMYSA-N	463.494	3.007	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32502941	ASSYFXWPSHPIPA-RQIDFLJBSA-N	450.969	3.193	30	40	JGEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/C=C3/NCCc4cc5c(cc43)OCO5)cc2)C1	101396625	JUSATBXHHLBKAL-BBDDYXILSA-N	468.575	3.451	30	40	JGEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	408774974	DVUSOFWQMGGOMQ-CURYZJDOSA-N	466.584	3.425	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccncc3)oc12	2424500	JSSASHALLCTSEU-JOCHJYFZSA-N	477.517	3.137	30	40	JGEB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	5433654	DPFCYASRUSXIAD-WBADGQHESA-N	473.489	3.219	30	40	JGEB	biogenic,in-vitro
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	8676940	HJCZLRZFWYHELU-QHCPKHFHSA-N	453.539	3.223	30	40	JGEB	
CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](C(C)C)S3)c2)cc1	9090632	PVGJWYJOGNTYOF-PPRFWAEMSA-N	461.565	3.431	30	40	JGEB	
CCn1c(SCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccs1	9244915	BFDXZNRLMNJCDN-UHFFFAOYSA-N	466.548	3.095	30	40	JGEB	
O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	14408183	DZUHXDLBRTVFLG-UXEZBEGFSA-N	452.466	3.376	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccccc3F)CC2)n(C[C@@H]2CCCO2)c1C	22804929	CICAXQPAJREQFG-NRFANRHFSA-N	453.562	3.051	30	40	JGEB	
C=CCn1c(Cc2csc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)n[nH]c1=S	24778326	BNQJQWSWNHRUGT-UHFFFAOYSA-N	461.569	3.381	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C\C(Br)=C\c3ccccc3)n2Cc2ccccc2)n(C)c1=O	62825033	HYOYMOOTKWJFTC-FKCPPGRESA-N	493.365	3.316	30	40	JGEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21	71134372	MTZPSZZQVKEZFF-UHFFFAOYSA-N	491.544	3.217	30	40	JGEB	
COc1cccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccccn3)c(=O)n2-c2c(C)cccc2C)c1	103481923	VVQOOQCODPQDES-JDGWLFKFSA-N	467.550	3.305	30	40	JGEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1	409220608	CAXRVNSFHCFFCW-QNGOZBTKSA-N	467.547	3.215	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409356312	GNCCLRGDSZVBMX-GFCCVEGCSA-N	460.284	3.077	30	40	JGEB	
O=C(O)c1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1	409405962	JAJUVOWGLPOBQD-IDPBPBMLSA-N	461.430	3.013	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NC3CCN(C(C)C)CC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294866	VROWTXQATHYYMH-GOSISDBHSA-N	482.658	3.291	30	40	JGEB	
O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)N1CCOCC1	1531383540	KLKXBRAUMRPWMG-MTDXEUNCSA-N	468.513	3.183	30	40	JGEB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2[nH]c(=O)nc(C)c2C#N)cc1OC	9594414	QTRLYFZQUXDLJX-QGZVFWFLSA-N	495.586	3.499	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	12932747	YFXICFGTLVGVPM-UHFFFAOYSA-N	462.988	3.484	30	40	JGEB	
N#C[C@H](C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1	13145706	LAGWSNSYPKBCJM-LJQANCHMSA-N	471.535	3.460	30	40	JGEB	
CCOc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccccc3C#N)CC1)O[C@@H](C)C2	18238626	FENIXWAQWNBOCJ-INIZCTEOSA-N	469.563	3.320	30	40	JGEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1Cl	35500492	QAHHCYXURPPLOU-UHFFFAOYSA-N	468.966	3.310	30	40	JGEB	
CN(C)c1nc(=NCc2ccccc2)nc(N/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)[nH]1	408718226	CRFCFTVDRUIWSS-CVKSISIWSA-N	457.494	3.376	30	40	JGEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1	3485285	DVTGVZVSTHOCOI-UHFFFAOYSA-N	451.508	3.343	30	40	JGEB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	9633942	KCAJYNJMWVCSQM-AXLWCPOOSA-N	462.535	3.220	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccsc2c1=O	12638127	OSNNULXIMOBWPO-JTQLQIEISA-N	482.509	3.297	30	40	JGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3)c2=O)cc1	16779050	RKTDMLUDZKYJRI-ILMMHNRGSA-N	495.560	3.136	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	18198488	RKHKEEDXXZFWEG-XMHCIUCPSA-N	493.476	3.333	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1	20133986	WBLSJXZSXISPEU-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cc2ccccc2o1	102926486	KYJQFVHTCWZAAF-HOGKFDNTSA-N	477.473	3.095	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229015	LDERQBZTLFCJRA-ZZTYKVHCSA-N	455.001	3.004	30	40	JGEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc(Br)cc1	408726559	MVCSTGIUSKUUKB-MFKUBSTISA-N	460.380	3.297	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(O)c(Br)c2Br)C(=O)NC1=S	408903492	YOZVUAPOTVOWKP-RMKNXTFCSA-N	490.173	3.129	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1	409286367	WAYPJFHZRXPYIS-UHFFFAOYSA-N	495.673	3.375	30	40	JGEB	
COC(=O)[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409362935	TUXYHGTWEUXYHO-QGZVFWFLSA-N	460.490	3.332	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC	409406168	QBJRIAYXKFBEIX-MGBSGCIJSA-N	480.302	3.230	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409407594	MXNIOPGQFSEJMU-KLDKWKSESA-N	477.473	3.332	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(C(=O)OC)cc1	9271232	UAHRVRMYSUOOGJ-WOOAAIBNSA-N	471.579	3.310	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OC	9296392	CDKWQQDHCPNEQO-LCYFTJDESA-N	458.321	3.284	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	9357777	BSWXHDYTEYTDQV-AYWGPLOBSA-N	466.534	3.230	30	40	JGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1Cl	9544671	QNPOVFLOVDJZAO-UHFFFAOYSA-N	498.008	3.474	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	20569500	UPFNEZNYTXQDJX-GMVOTWDCSA-N	487.549	3.277	30	40	JGEB	
COc1ccc(OC)c([C@H]2[C@@H](Oc3cccc(C#N)c3)C(=O)N2CC(C)(C)N2CCOCC2)c1	48299767	PWTKCYIYDNBQQK-BJKOFHAPSA-N	465.550	3.017	30	40	JGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101303598	MPWLJLFZJRPWBM-CCPSXUOJSA-N	488.031	3.165	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)c1	102745366	IVGYDEZXEPHJJA-YDJIHCHBSA-N	482.562	3.486	30	40	JGEB	
CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S	2245973	BPJBMELNGATEAM-AQTBWJFISA-N	460.625	3.184	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	8836237	JPXHZRNJWRLHQW-XMMPIXPASA-N	496.560	3.013	30	40	JGEB	
Cc1cccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2/N=C/c2ccc(Cl)cc2)c1	9340132	OQNFLKBOAVAZBJ-OPXHQDJISA-N	461.996	3.322	30	40	JGEB	
O=C1C(N2CCCCC2)=C(N2CCCCC2)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21	13774225	ZHGSBKOGXBGVET-UHFFFAOYSA-N	471.623	3.424	30	40	JGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1OC	18199030	CEQINVCBVZGWHA-CMJOXMDJSA-N	477.521	3.310	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	20328985	LETJFFNSOIBGHN-HSZRJFAPSA-N	465.550	3.054	30	40	JGEB	
Cc1nnc(N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C#N)c1C	24053488	KFEJVBHPOVSOFP-UHFFFAOYSA-N	452.868	3.398	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1OC	101310777	HPVXNOHBTXBJOJ-LCQAGCGISA-N	474.604	3.165	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314642	GCOPHAUJQJXMEB-DZNXQGIDSA-N	468.959	3.468	30	40	JGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	102170265	JXSSVKFBSYAQCT-NXLSWJSLSA-N	479.577	3.260	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	102864358	LCANNIVZPWTZMC-ZHHPLPSFSA-N	498.576	3.403	30	40	JGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC	409046844	KXMDVMGTZSNJRH-BTZCDPCDSA-N	490.581	3.372	30	40	JGEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OCC(=O)O	409070334	FLXIZFVQXWBHND-UHFFFAOYSA-N	469.490	3.047	30	40	JGEB	
Cc1nnsc1CNC(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1	585292847	AXEXGPVJVCHSMT-CQSZACIVSA-N	454.585	3.075	30	40	JGEB	
COC(=O)[C@@H]1C/C(=N/OCc2cccc(C(F)(F)F)c2)CN1S(=O)(=O)c1cccs1	8857013	TZYBVGSIZZOUTO-HSMAQGNYSA-N	462.471	3.276	30	40	JGEB	
COc1c(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1Br	16194496	PIGGWKNAADAQSO-ODCIPOBUSA-N	489.143	3.432	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)c(O)c1	20309511	URMMWICRHVREHL-XMMPIXPASA-N	496.560	3.099	30	40	JGEB	
COc1ccccc1CCNC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N	27940389	TYMXNJTUCQMTEK-UHFFFAOYSA-N	461.547	3.247	30	40	JGEB	
CCn1cc(C(=O)Nc2cccc(C#N)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338268	WUEYXUGVTQICCJ-UHFFFAOYSA-N	492.605	3.155	30	40	JGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccncc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918179	WRXHDFOIONYSGJ-ZCNNSNEGSA-N	463.515	3.492	30	40	JGEB	
CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)(CC1)CC2)c1ccccc1	102369335	IDHSVNXONMIQRM-RXDJOBEGSA-O	468.686	3.030	30	40	JGEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(C)c2ccccc21	102950621	ICTFUWMQXIXSFP-DARPEHSRSA-N	481.490	3.197	30	40	JGEB	
CN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c2ccccc21	105468173	ZHFNSVGOCMYVHB-ATJXCDBQSA-N	451.464	3.188	30	40	JGEB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	409354419	FDSXFNKQMRRFQK-UHFFFAOYSA-N	496.618	3.296	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccccc1	409356395	NJWJSMFMWZHKAD-INIZCTEOSA-N	479.562	3.473	30	40	JGEB	
COC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409406372	QHAIPEYYNTZYMY-UHFFFAOYSA-N	458.430	3.406	30	40	JGEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1	3353772	KUYZLRGIFTXQDK-QGZVFWFLSA-N	475.526	3.494	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12	3420430	VHLPBQCFHLFKOZ-PGRDOPGGSA-N	473.913	3.423	30	40	JGEB	
CC(=O)Nc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1	9373628	MBBDHYBIWMGXSP-YDZHTSKRSA-N	497.489	3.498	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1Cl	9665973	WTYJOHQSAHJCHK-UHFFFAOYSA-N	480.885	3.384	30	40	JGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1	9926810	SZEDOXCAFRATMQ-INIZCTEOSA-N	459.340	3.048	30	40	JGEB	
COc1cc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)ccc1OC(F)F	12565343	VSUYEZKUHKLBIO-GRSHGNNSSA-N	453.470	3.153	30	40	JGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12869241	AMMHZXPYKWVFMJ-LJQANCHMSA-N	495.539	3.039	30	40	JGEB	
CCOC(=O)c1sc(N)c(C#N)c1Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O	40068654	AJNHLAUJNSOCAZ-UHFFFAOYSA-N	488.451	3.341	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313334	GSDYANBEONPSML-SBXHHDGASA-N	462.546	3.314	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1	102505634	NGSZPYRFKACNRG-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O	118918630	ZNZHLTOTLDWWGW-URPKVQEDSA-N	490.641	3.271	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(OC)c1	409329891	IMRQEJDNRASLAB-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc3c(c2)OCO3)c1	409363409	WLZSOSBWSXIZRG-UHFFFAOYSA-N	458.474	3.358	30	40	JGEB	
N#CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21	6148036	BIFZTOLRVADKEQ-UHFFFAOYSA-N	469.592	3.465	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)n(C[C@@H]2CCCO2)c1C	9465867	HMHXVBYNTMSEOM-KRWDZBQOSA-N	451.556	3.077	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)Nc2ccc(Br)cc21	12562664	HVPZPGVLMMUZDR-UHFFFAOYSA-N	496.343	3.156	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2	13721125	XMVSIMHGKXEUII-IJEGNKDISA-N	468.915	3.123	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	20227725	GDNZXTIDTXRPOT-QHCPKHFHSA-N	466.534	3.453	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634553	DPLGAJXJFDLEHO-SFEXGQDGSA-N	481.393	3.130	30	40	JGEB	
Cc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C	101141760	NUROFZZJMGIQLJ-FAJYDZGRSA-N	455.518	3.386	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	102730991	ZYYBFAJOVRWWTF-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	409055479	YXCBVLSNUOBZDG-PDGQHHTCSA-N	467.499	3.320	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	6148100	NGPUVEKSKMHDRT-XVXXCEHASA-N	458.930	3.089	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	8441621	KPNHESHFHRADPU-UZUQRXQVSA-N	481.501	3.232	30	40	JGEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc3C2=O)c1OC	8790575	FFYRNGHUAOQYHX-UTYYKHSJSA-N	469.490	3.314	30	40	JGEB	biogenic
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1	8836458	LMAVZTDHHBVJRL-QFIPXVFZSA-N	454.498	3.135	30	40	JGEB	
COCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9463677	NEJISXAAXXQZLL-SGWCAAJKSA-N	461.909	3.260	30	40	JGEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)nc2sc3c(c2c1=O)CCCC3	9466820	RCDVYGPVNJPVBC-LBPRGKRZSA-N	474.608	3.133	30	40	JGEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cn(CCC#N)c2ccccc12	12516542	KWWHJHLFTBPSCS-GLCJEOIMSA-N	479.606	3.400	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20130695	ZBCXTLCAVPVDKB-QFIPXVFZSA-N	486.952	3.355	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCC(=O)O	59249248	GAVVSJYNGFGXRM-RQZCQDPDSA-N	470.865	3.207	30	40	JGEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br	408566388	FOCHQLITHKOQBD-FSODHHQYSA-N	456.296	3.029	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3Cl)c2C)C(=O)NC1=S	408903618	UPMOCSISLJSTHE-MHWRWJLKSA-N	457.939	3.347	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	6499081	LWFOGUPIRQGHOX-DEOSSOPVSA-N	462.546	3.470	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1Cl	8826817	OHBIMQDSYDJRAC-NRFANRHFSA-N	474.916	3.398	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1	9443161	ADXPNWIBAXDURY-HYARGMPZSA-N	480.543	3.487	30	40	JGEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCc2ccccc2)cc1	9489361	BMRSGWVSDWTZLJ-JOCHJYFZSA-N	473.529	3.224	30	40	JGEB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C1	11667704	ZZXACMWDZFFDIL-UHFFFAOYSA-N	458.609	3.423	30	40	JGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC(C)C)c2)c(C)n1	13683698	USNNKPBCMULGNR-QFIPXVFZSA-N	452.555	3.411	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2CC)cc1	13843525	NIDDXWDFYBKOTJ-MAVBTGMRSA-N	475.592	3.295	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	33834294	NEYCGFFNVFDSRL-XORNHQRDSA-N	484.593	3.335	30	40	JGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1	40009648	KEENVDZSSDFLIY-UHFFFAOYSA-N	467.513	3.128	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cccc(OC)c1	96306003	WYBXLWQYHFQOAR-WIYYLYMNSA-N	475.530	3.160	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101300004	ZDEHHWYEPWDTSY-YMYHBSLRSA-N	480.011	3.086	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br	102010095	KIQSPOBPEDAXME-JLBUNGTFSA-N	492.366	3.252	30	40	JGEB	
CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2cccc(NS(=O)(=O)CCC)c2)C1=O	102931839	PQTCTRYKNZXOFI-NRFANRHFSA-N	452.577	3.154	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409290970	BIRLTKHCVSEJFT-SNVBAGLBSA-N	475.255	3.110	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409346913	MWIHEHFFCFHJPP-UHFFFAOYSA-N	490.633	3.143	30	40	JGEB	
COc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1Cn1cccn1	2733222	NJIZAVMCIGNPHD-FOKLQQMPSA-N	481.542	3.193	30	40	JGEB	
N#Cc1ccc(CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cc1	3398579	GCORJPPRDFCPOV-INIZCTEOSA-N	493.570	3.465	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(C)c1OC	8897686	FJUNTBHFVORGFY-QFIPXVFZSA-N	484.524	3.062	30	40	JGEB	
C[C@]1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)CC1(Cl)Cl	13136287	QCTKQFGGFBNAQJ-GOSISDBHSA-N	476.382	3.003	30	40	JGEB	
N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCN(Cc1ccccc1)C2	14162782	JXEBYUHYWLUPPF-UHFFFAOYSA-N	489.601	3.168	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccncc1	20219363	ABLGGKTYCCVCDS-NRFANRHFSA-N	468.554	3.123	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20219826	BHTVAMKDMOYLDU-HSZRJFAPSA-N	492.528	3.361	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCCn1ccnc1	102751387	NMYHLGWEDBNJNX-LFVOPCPISA-N	452.536	3.477	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12	409279653	JICCWWNBTWXGDY-UHFFFAOYSA-N	452.312	3.044	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1C	8817267	TXOJHFCJONQUGE-QHCPKHFHSA-N	495.576	3.109	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccco1	9274937	YJPNCCPJNPXGCR-ASBZNUFUSA-N	457.527	3.165	30	40	JGEB	
COc1cc(Br)c(CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1OC	24496687	LDXGSWJFJKTOJV-UHFFFAOYSA-N	473.371	3.308	30	40	JGEB	
COc1ccc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C	26254991	HUEHGLUPXSRBGW-ZYHUDNBSSA-N	461.466	3.325	30	40	JGEB	
O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1	26965081	SUUZGVWYDABMMS-BYWZACNXSA-N	474.011	3.178	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32508114	AKOOENCEJDPMFO-OAVRJRIGSA-N	450.969	3.193	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32634638	WFPVJNDJARIEFR-MAVJWVOHSA-N	470.494	3.386	30	40	JGEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1	49581028	XQLWKTNZZAHULH-UHFFFAOYSA-N	453.476	3.017	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	96318722	ATZVKFSGZZVQBS-WOKXFPNESA-N	492.572	3.404	30	40	JGEB	
C=C(C)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	100162257	LJQKSAIRVJCXHL-WAHZDWKKSA-N	475.614	3.331	30	40	JGEB	
CCCCCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3ccccc3nc21	102920706	MSAKIGWWMDNDFY-MEFGMAGPSA-N	456.462	3.360	30	40	JGEB	
Cc1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1I	408739942	GXIISLWHWAFKON-ANKPHQHTSA-N	463.300	3.366	30	40	JGEB	
C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408769930	QSLSUAJVEOIESD-CVGPFBNFSA-N	487.606	3.448	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OC	409045274	FYQVMGWXMWSDNE-YBQFRYHPSA-N	492.313	3.086	30	40	JGEB	
CC[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2	1062009	HMFWEKHDQWFNSJ-QGZVFWFLSA-N	451.504	3.055	30	40	JGEB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1N=[N+]=[N-]	5080747	BGFLXDJWUSEZOP-HQZYFCCVSA-N	461.496	3.233	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	8920306	LVDFRZNUWMJELU-MRJHHRETSA-N	485.924	3.392	30	40	JGEB	
CN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9160888	ZISGHRIVKVOBMH-DXPJPUQTSA-N	458.470	3.321	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556921	QYZFQNDWCQSIEA-XMMPIXPASA-N	454.910	3.476	30	40	JGEB	
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1	11914442	IMKUBIGRHWCFIC-OAHLLOKOSA-N	455.964	3.377	30	40	JGEB	
COc1cc(/C=C/C(=O)c2ccc(NC(=O)C[C@H]3SC(=N)NC3=O)cc2)cc(OC)c1OC	13578931	QCOCTZWNGTUYCN-ROSSNEFBSA-N	469.519	3.103	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20219704	CHZJUOFJYHRARG-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1)c1ccc2c(c1)OCCO2	97952687	BLTCQBXTSRDLJQ-QFIPXVFZSA-N	463.465	3.462	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1	13127543	SEYKVCIOOWVCLD-OAQYLSRUSA-N	453.539	3.338	30	40	JGEB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1	14915915	DRCOENCCIQOOKP-KRWDZBQOSA-N	451.556	3.171	30	40	JGEB	
COc1cccc(/C=N/CCNC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@H](C)N3)c1O	22711533	UMSIYEGNQKVJPC-QAAYECCLSA-N	475.418	3.389	30	40	JGEB	
C[C@H](Sc1nnc(CCC(N)=O)n1C[C@H]1CCCO1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	69538136	JPCNEQJKRFYRDI-AMOAMQNHSA-N	483.638	3.236	30	40	JGEB	
CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)sc2c1CCCC2	408533107	JKOOXCFHYFBTJO-SDADXPQNSA-N	457.552	3.389	30	40	JGEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	408835609	ONEIJUXPEOOQCE-FOOJEKODSA-N	472.566	3.119	30	40	JGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	1531382561	IIQNCSOWQLSJJP-RDRPBHBLSA-N	498.539	3.192	30	40	JGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1099078	KQVJYYZLSDFXKS-NFBKMPQASA-N	496.585	3.228	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8744013	ATHYSRGKGPOSOY-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)c1ccccc1	9335130	CIGMJPNNHJBTMA-UHFFFAOYSA-N	478.530	3.173	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	9433822	JWRVZHYPNVQFFT-OXXZUKKGSA-N	492.572	3.491	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	13120453	DWAXUCFGEIQCAF-HSZRJFAPSA-N	450.535	3.304	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1[C@H]1CCS(=O)(=O)C1	21999198	STSDXOTUUGVDAC-LBPRGKRZSA-N	460.503	3.116	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	35898321	NLTZKKWSLMIBDE-KAWZKRMWSA-N	487.549	3.364	30	40	JGEB	
Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n(C)c12	100821257	FBBKCICUKPHGGD-YYDJUVGSSA-N	467.576	3.107	30	40	JGEB	
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101312043	PXSBQWQWNNWJJA-QNWGQDPCSA-N	450.969	3.329	30	40	JGEB	
CCc1ccc2nc(SCC(=O)N=C3C=CC(=[S@](=O)(O)N4CCOCC4)C=C3)c(C)cc2c1	409415966	IRAIHVICJOGJEC-UHFFFAOYSA-N	485.631	3.468	30	40	JGEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	4411251	YFGHTZHHTZVJHX-JOCHJYFZSA-N	486.569	3.390	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1	8981618	UQNWMFQWIRJBET-HSZRJFAPSA-N	492.576	3.498	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1	13127542	SEYKVCIOOWVCLD-NRFANRHFSA-N	453.539	3.338	30	40	JGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505916	YHKOGWNDECFRDZ-KBPHNNNPSA-N	461.005	3.395	30	40	JGEB	
Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO	72321197	PPBDLVRWNYKNHY-NFBKMPQASA-N	462.531	3.037	30	40	JGEB	biogenic,in-vitro
C=CCN(c1cccc(NC(=O)c2cccc(I)c2)c1)S(C)(=O)=O	224965313	FDRSMYCDLNMLJZ-UHFFFAOYSA-N	456.305	3.496	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	408595428	IRLMOKMBSYMDDK-HXUWFJFHSA-N	499.568	3.114	30	40	JGEB	
C(=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1cccc(OCc2ccccc2)c1	408734978	IAKJIHNIOGEIKO-NLRVBDNBSA-N	459.554	3.333	30	40	JGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408885661	DOOOBEJRPZXFFN-SRZZPIQSSA-N	473.423	3.120	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1	409355805	LLJXKAMFMLAPGX-UHFFFAOYSA-N	462.437	3.150	30	40	JGEB	
Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1	409409970	YBFSILGPOMQYAU-BSWISCRUSA-N	474.473	3.062	30	40	JGEB	
COc1ccc(/N=C2\NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)cc1OC	12608884	ZVKBESHPGXLNFE-ZDUSSCGKSA-N	460.581	3.143	30	40	JGEB	
C=CCc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc(OC)c1OC	12784567	KGNGIASTHRNCGF-MRXNPFEDSA-N	451.523	3.268	30	40	JGEB	
C/C(=N\CCCN1CCOCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	12952574	HLOMUMNXEQYBCV-ZMOGYAJESA-N	453.490	3.325	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13551748	WPQNRPQCBLNPKF-JOCHJYFZSA-N	454.523	3.287	30	40	JGEB	
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	31118636	JZNZJQSFADIUBM-XMMPIXPASA-N	472.524	3.478	30	40	JGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(O)c(Br)c2)NC1=O)Nc1ccc(F)cc1	62645707	CPPCQUGCDQRDLI-PZEXIZOFSA-N	465.304	3.244	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315401	NCKFJGJSNNOZTF-XTHZKXGESA-N	482.986	3.198	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1	102524348	YNOYWTFZZVINNY-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	9428460	LSXJINKXJBBNRC-KAMJJXHCSA-N	455.492	3.152	30	40	JGEB	
Cc1cc(C)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n(C)c2c1	100823958	OXGBOUJUDUUYOG-RWEWTDSWSA-N	481.603	3.416	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409302974	GCQCWAHNPCEALD-NSHDSACASA-N	489.282	3.364	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	409347071	NTGFVVIGWJEZGC-UHFFFAOYSA-N	482.522	3.042	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NC3CCN(C(C)C)CC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585293362	FNQFYCSGMLZJBX-GOSISDBHSA-N	482.658	3.291	30	40	JGEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(=O)c1ccc(OC)cc1	657491	UVEIMDVWDUSNHT-UFFVCSGVSA-N	452.330	3.243	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4C)nn3c2=O)c2cc(Br)ccc21	2702444	LYJOVCZEEQGAJB-ZCXUNETKSA-N	479.359	3.339	30	40	JGEB	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1	8917535	ZJZYLECRJZWZQH-IERDGZPVSA-N	451.500	3.090	30	40	JGEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1	9144567	NYCIGRKZDYVBFS-UHFFFAOYSA-N	493.541	3.389	30	40	JGEB	
CN(CC(=O)NCc1ccc(Oc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1C#N	12858560	TVUGKWFLVICXLP-UHFFFAOYSA-N	453.495	3.427	30	40	JGEB	
COc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O	13544846	ANFFIQNEFKVPRN-LPYMAVHISA-N	450.459	3.284	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20149806	JMUCPBFPMNJDCM-FQEVSTJZSA-N	471.579	3.069	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc([N+](=O)[O-])cc1	20219234	IELONGKFPSUDNB-JOCHJYFZSA-N	477.521	3.471	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C	20357368	VSSKYUCKZKZCHN-QHCPKHFHSA-N	495.576	3.027	30	40	JGEB	
O=C(CNC(=O)c1ccc(Br)cc1)OC/C(O)=N/c1nnc(-c2ccccc2)o1	23080153	KXIYXFFNQVSNKF-UHFFFAOYSA-N	459.256	3.060	30	40	JGEB	
CCOc1ccc(S(=O)(=O)/N=C(\O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OCC	40129870	JFUFLXDEDOQATO-UHFFFAOYSA-N	496.607	3.352	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc3c(c2)OCO3)cc1OC	85413337	XNQJEHMLZHQYJP-QHCPKHFHSA-N	491.500	3.298	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1	101163812	QTXAGTMKUZWMGY-UHFFFAOYSA-N	455.515	3.273	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O	409077041	CSMQEUUTIIDYKC-MLPAPPSSSA-N	454.298	3.136	30	40	JGEB	
CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(N)=O)C2=C1CCCC2=O	409222726	DTHHIFXFEJBFNM-UHFFFAOYSA-N	459.340	3.356	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N	409289990	QEDYDRGTBAVSGD-UHFFFAOYSA-N	456.256	3.414	30	40	JGEB	
CNC(=O)[C@@H]1CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c2ccccc2O1	8726371	FEKKGPYTVLYLJP-QHCPKHFHSA-N	475.524	3.116	30	40	JGEB	
C=CCOc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC	9043811	WVJLJVIDVNOFEO-DEOSSOPVSA-N	452.463	3.439	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(I)cc1	15887139	CVWVERVGCJPIRG-UHFFFAOYSA-N	469.304	3.014	30	40	JGEB	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	33821872	DARMLEKYZGGPMD-INADMSBESA-N	450.498	3.336	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309691	LDERQBZTLFCJRA-WOGTVEFPSA-N	455.001	3.004	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1	409036042	REZGYVYJEYGKHR-LHBRDVBXSA-N	460.555	3.363	30	40	JGEB	
CC(C)OC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409404369	KRKVNWPMPLWVIH-DSIZOQBWSA-N	451.306	3.465	30	40	JGEB	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@@H](C)CC=C[C@@H]3[C@@H]1O	1772591577	GBOGMAARMMDZGR-WKNIGFNVSA-N	479.617	3.492	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c2C#N)C1	9120601	WOZNQHBHBIELGS-LBPRGKRZSA-N	496.010	3.444	30	40	JGEB	
CCc1cccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4C[C@H](C)O[C@@H](C)C4)c(C#N)c32)c1	25702785	SSBBTYVFKDQCLY-KBPBESRZSA-N	457.538	3.063	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32505003	BNLBJJAIDSRKRC-NZEUXEMISA-N	495.420	3.302	30	40	JGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	35392663	DHZGXPGBWLSMME-QGZVFWFLSA-N	497.646	3.094	30	40	JGEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57063735	ISBKJDDIANGRKM-FPOVZHCZSA-N	459.550	3.137	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	108101416	ZXOFCZGKSSWVBI-UHFFFAOYSA-N	469.542	3.315	30	40	JGEB	
O=C(O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	408750051	KCCBVJGZNRZKIG-DVZOWYKESA-N	474.065	3.424	30	40	JGEB	
COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccccc1C	409005206	DRLBBQYSLKFHLU-CCVNUDIWSA-N	494.527	3.233	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1	409285725	YFJZCJZJOYTHPS-UHFFFAOYSA-N	460.284	3.076	30	40	JGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1	2078236	FQXRIJWNVLSCKC-XQNSMLJCSA-N	474.560	3.474	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(OC)c2OC)cc1OC	18199005	WEZIFRWSSKSWCV-JLCFBVMHSA-N	477.521	3.310	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CC)c2ccccc23)cc1	24147850	IPLJFUMOONDSNM-MUUNZHRXSA-N	489.572	3.302	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	408727060	DGYYWXMMXPWNAY-QQNJPBSNSA-N	454.438	3.353	30	40	JGEB	
CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)C(=O)N1CC	408848375	YJJFAJRBZVRHSY-XNSDCXBGSA-N	457.346	3.322	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccccc1	8437172	OJUHDYXRWBFBRY-HXUWFJFHSA-N	471.351	3.360	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1C	8817268	TXOJHFCJONQUGE-HSZRJFAPSA-N	495.576	3.109	30	40	JGEB	
CN1CCN(c2nc(N/N=C/c3c[nH]c4ccccc34)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	8872723	WQIJNYYANXOZID-MFKUBSTISA-N	472.513	3.203	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1C	9123131	BHQFTYLATVUEES-NRFANRHFSA-N	471.529	3.477	30	40	JGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC#N	9296425	DVZIGJICQAXQDZ-KOEQRZSOSA-N	450.547	3.209	30	40	JGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	9670884	PIXHVLXGUQFDMC-UHFFFAOYSA-N	486.440	3.178	30	40	JGEB	
C=CCN(CC=C)C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1	12357536	QEEJDEONPYBBLM-QHCPKHFHSA-N	463.509	3.392	30	40	JGEB	
Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)n2C	12569744	KFRKUUAJIQJQLC-LVWGJNHUSA-N	467.576	3.107	30	40	JGEB	
O=C1CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)cc2N1	14111254	IHULWRAJTRTWOY-UHFFFAOYSA-N	458.565	3.234	30	40	JGEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1	27019160	WHBRJELIVRTWGO-FYJGNVAPSA-N	473.536	3.185	30	40	JGEB	
NC(=O)c1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O	36617837	AIULSMLYHQRLLS-RPPGKUMJSA-N	493.317	3.425	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	137474818	JJOBZQJBQLUDJB-ONTRVFCTSA-N	459.514	3.409	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC(c3ccccc3)=C2C(=O)OCC)c2ccccc21	989149	DTWBXDQHRWSTNH-MHZLTWQESA-N	474.513	3.195	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8835966	COAWSEHVHNFFFP-WOOAAIBNSA-N	459.886	3.240	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	9030794	WCJAZASVYGUOJY-XOYGFPHKSA-N	492.528	3.029	30	40	JGEB	
CC/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1	9097147	LBZFBGHGFWSWFR-HEHNFIMWSA-N	452.920	3.495	30	40	JGEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	9261622	PIYRCUVUUHLZNK-XEOCTJAHSA-N	456.476	3.479	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O	9373744	NMTAEKLGDCGKJN-QFIPXVFZSA-N	454.523	3.328	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)n(C[C@H]2CCCO2)c1C	9579207	QXMIKSFUCHORMV-HXUWFJFHSA-N	479.581	3.150	30	40	JGEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21	11990402	QMHGFFQPXBRBEH-HNENSFHCSA-N	480.433	3.335	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c(O)c1	20309411	GQTHEZVBYZBJDL-QFIPXVFZSA-N	486.952	3.355	30	40	JGEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1	23956354	CSYFSHILRKQMTK-UHFFFAOYSA-N	481.509	3.498	30	40	JGEB	
Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1	67240860	PABGUKOGSMOLHP-GMAHTHKFSA-N	498.674	3.064	30	40	JGEB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2ccccc21	100821219	WFENPKGGCPDZKV-LVWGJNHUSA-N	467.576	3.282	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304462	CTRGCIUCGGEQNN-AEZKDZDTSA-N	452.598	3.276	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C	102505329	BQDAKWZHDSLNKW-HFEWCJDKSA-N	476.533	3.435	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102931190	XPXSMHCOMBKKBA-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
N#Cc1ccc(Cl)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408528459	BILRTJILNYJQIL-AWEZNQCLSA-N	492.660	3.418	30	40	JGEB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408789974	SWWPXIZKXMHFQI-QFIPXVFZSA-N	463.486	3.379	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N	408907988	ACRLZKMSEPHFMM-VIZOYTHASA-N	486.347	3.165	30	40	JGEB	
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(Br)c(O)c(Br)c1	1529292925	YOXXVHHPQYLVPN-KSWSXSBNSA-N	466.129	3.304	30	40	JGEB	
N#C[C@@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1	4327151	QRCJLQCHPBVWMI-MECCDNJOSA-N	452.562	3.351	30	40	JGEB	
O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9372967	XBWTVINBHOOBHC-VAWYXSNFSA-N	473.526	3.272	30	40	JGEB	
CN(C(=O)c1ccccc1Sc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13149904	GRCGOVFUCUKMFE-UHFFFAOYSA-N	483.553	3.467	30	40	JGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)NC(=O)NCC)c1	15224943	FREXDKYOACOMCB-OAHLLOKOSA-N	493.969	3.112	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(OC)cc1	20310148	WKQQGECVCFLCGZ-JOCHJYFZSA-N	454.523	3.330	30	40	JGEB	
Cc1nn(CC(C)C)c(C)c1CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	31796745	FVSVAUDHUUEHPL-UHFFFAOYSA-N	451.550	3.226	30	40	JGEB	
CCCCCCCSC[C@@H]1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	73278455	SAHCNJNBEXQOTH-IKDFWEKKSA-N	496.710	3.139	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101303093	UZVKYBSOHSSEHN-PKBLUPHSSA-N	452.960	3.319	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312682	GPODEMYBPBTXAZ-FYSZDROOSA-N	480.995	3.201	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318752	QMJZLOULHKSYNP-QNWGQDPCSA-N	450.969	3.193	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OC	222358394	YTNXODAIHFCHJH-DSPCJKBFSA-N	492.313	3.086	30	40	JGEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c1	260740279	MZVTUWFRCRXSIG-KRWDZBQOSA-N	469.563	3.298	30	40	JGEB	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@H]1[C@@H](C#N)C(=O)OCC	1082653	HQAYJNIDSLXRNC-PWSUYJOCSA-N	488.132	3.124	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)c([N+](=O)[O-])c1	4767200	QSKPBKCTDZXCHQ-ORPRQENYSA-N	456.495	3.468	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	9281990	BALAFBDXPWTGEF-HSZRJFAPSA-N	465.550	3.027	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9350081	VOPZRPDYRKLRMT-QFIPXVFZSA-N	453.491	3.471	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1OC	12881120	YBWIAEIOEVTIHX-MTJSOVHGSA-N	497.500	3.031	30	40	JGEB	biogenic
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC	13507155	VETMCBKZXXIDAV-QHCPKHFHSA-N	453.539	3.223	30	40	JGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1	17187842	XUGFBOPZVQCMFQ-UHFFFAOYSA-N	450.842	3.280	30	40	JGEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)cc1CN1CCOCC1	20024960	YTXSXSPXYUOKLB-RPPGKUMJSA-N	496.365	3.363	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(Cl)ccc1O	20309008	DHPKJVMAXGUKPZ-OAQYLSRUSA-N	474.916	3.485	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1cc(Cl)ccc1O	20309210	QTGJYJMPRWTZMA-FQEVSTJZSA-N	460.889	3.095	30	40	JGEB	
CCCCOC(=O)c1ccc(NC(=O)C[C@H]2N=C(N/C(N)=N\c3ccc(C)cc3)N=C2O)cc1	22607449	MUCOXVMWVLTUAX-LJQANCHMSA-N	464.526	3.211	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32505009	BNLBJJAIDSRKRC-RQIDFLJBSA-N	495.420	3.302	30	40	JGEB	
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)c1OC	95916629	YRDPRRRSQAHQSJ-HMAPJEAMSA-N	466.534	3.113	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	101287458	KVPALIIGRYDMSC-AYWGPLOBSA-N	466.509	3.144	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	102885611	GFGFUZUEXLNXGS-NXLSWJSLSA-N	480.561	3.325	30	40	JGEB	
CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C/C(=C/O)C(=O)C=C12	118913842	WKLPTHVGGWUGJV-JLQSSROGSA-N	458.551	3.397	30	40	JGEB	in-vitro
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC	409059370	WUTNYNHDSMVVFA-ZHZULCJRSA-N	464.543	3.417	30	40	JGEB	
C/N=C1/S[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1/N=C(\C)c1ccc(OCC#N)cc1	585145859	QPBMRPCNUGGDGX-IBGDVSDWSA-N	495.561	3.289	30	40	JGEB	
Cc1ccc(-n2c(=O)/c(=C/c3c(F)cccc3Cl)s/c2=C(/C#N)C(=O)N2CCCC2)cc1	3222676	OIAFQACFUMEJOM-CZTLQWBISA-N	467.953	3.125	30	40	JGEB	
CC(C)C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8790278	WRWMJFYJBDRZIL-VXPBSYOQSA-N	453.447	3.026	30	40	JGEB	biogenic
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	8827182	MHNYTUDMLIHXLC-JOCHJYFZSA-N	478.524	3.001	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1	8835972	VQDKJACQEPDGPI-GHNGSUTGSA-N	477.380	3.265	30	40	JGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(C)(=O)=O	14154307	USBVOCVLBIPXAT-UHFFFAOYSA-N	492.604	3.148	30	40	JGEB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1	14915916	DRCOENCCIQOOKP-QGZVFWFLSA-N	451.556	3.171	30	40	JGEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)CC2)c(F)c1	58176598	SBIOZUMPRCQLEW-NRFANRHFSA-N	481.572	3.258	30	40	JGEB	
CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	67665219	YZOLMRFMBVPTIE-GNQDIZHASA-N	456.620	3.138	30	40	JGEB	in-vitro
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315433	AAFWLZCFWMWCOF-YVQFLURJSA-N	466.987	3.361	30	40	JGEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1	409249644	NSVJAIQEQFQHEV-IYAWTGHFSA-N	481.574	3.175	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1	3323991	BFXHZYKXETVGLX-STQMWFEESA-N	496.010	3.247	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	9123790	ZVWKMQXZFXDTCQ-YDUJTBEISA-N	460.625	3.036	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1	9557088	ZPBACDTUQSPUEJ-PPHZAIPVSA-N	474.513	3.139	30	40	JGEB	
N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cccc(S(=O)(=O)N3CCCCC3)c2)c1=O	15910713	XLKVBKOFTAIFTO-UHFFFAOYSA-N	497.960	3.474	30	40	JGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c(OC)c1	18199011	JHYZKIBPYLUEMI-FATZIPQQSA-N	477.521	3.310	30	40	JGEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20066005	MHNYXFXYWYSLTK-HSZRJFAPSA-N	450.535	3.168	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1	20150013	BZOZWYDQRJDCQW-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	20193097	WMGVVAMKOCDUQY-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)Cc1nc2ccccc2c(=O)[nH]1	36384707	UDIJNFAZCGVNKZ-UHFFFAOYSA-N	458.522	3.315	30	40	JGEB	
Cc1nccn1-c1ccc(CNC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1F	58182897	QQUGGZSDERTKCG-UHFFFAOYSA-N	472.528	3.391	30	40	JGEB	
C#CCN(Cc1cs/c(=N/c2cccc(Cl)c2)n1CCCOC)[C@@H]1CCS(=O)(=O)C1	101025872	XVHVHAMVYMXAMI-KSHDEOPHSA-N	468.044	3.094	30	40	JGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303313	SFKMYBGYIVVGMS-UGJKGHESSA-N	450.969	3.329	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	102503306	JATHTNZAYFCTST-HOGKFDNTSA-N	470.953	3.411	30	40	JGEB	
CCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102554083	XJKMAWBKUKGHRD-MEFGMAGPSA-N	456.462	3.197	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OC)c1	409307888	WRYSVEAPZMHELT-UHFFFAOYSA-N	474.311	3.164	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1	9664537	BDZJXJWXDVWKGB-UHFFFAOYSA-N	461.927	3.182	30	40	JGEB	
O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCN2CCOCC2)/C(=N/c2ccccc2)S1	9763341	LXJRLJSAXBJMBC-UOODYVSWSA-N	456.543	3.118	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20234288	BXYSJOUTSKZXFD-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	102771243	JDFNQGCYCZTYEJ-KZVIGXRYSA-N	482.964	3.417	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	102932822	DDCQYZKOFJZJRE-MRJHHRETSA-N	462.462	3.312	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	104006136	IPIBHIVWANYVBW-IXBTYZTBSA-N	465.502	3.255	30	40	JGEB	
O=C1Nc2ccc(Br)cc2C1=NNc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1	409224318	KHELPVOKAUORKH-UHFFFAOYSA-N	479.342	3.168	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	409341497	DWQRQAALYAHYJJ-UHFFFAOYSA-N	460.402	3.200	30	40	JGEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4ccc(CO)cc4)cs3)n2)C1	585294361	QGMILPUIPFSAFT-LJQANCHMSA-N	462.579	3.407	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1OC	9042704	NQCFJOOLXISKSZ-QFIPXVFZSA-N	478.549	3.108	30	40	JGEB	
CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3c(C)oc(-n4cccc4)c3C#N)ccc21	17188302	GIYBOTHIYZJONP-UHFFFAOYSA-N	467.503	3.002	30	40	JGEB	
Cc1csc([C@H](C#N)C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)n1	23106595	GJZQSLGFTZADKL-MRXNPFEDSA-N	450.611	3.380	30	40	JGEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	25286723	JPIHFVHBNRSNMU-UHFFFAOYSA-N	473.580	3.187	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	102865548	RQIDRYVORITKBH-HFEWCJDKSA-N	480.952	3.050	30	40	JGEB	
C=CCn1c(=O)/c(=C\c2ccc(Cl)cc2Cl)s/c1=C(/C#N)c1nnc2n1CCCCC2	105753655	XODRNSNMRRLADU-AFAJQOOPSA-N	472.401	3.272	30	40	JGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	225422546	ACYATHSFJZZBNV-UHFFFAOYSA-N	477.955	3.160	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8859317	ZVIWSUJUGUEUSI-QHCPKHFHSA-N	484.549	3.296	30	40	JGEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9557034	WWQOPCFTJZSTMP-SANMLTNESA-N	464.518	3.221	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccncc1	9794864	BLDJJRODNMAFHS-UHFFFAOYSA-N	452.931	3.491	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	10434385	BFAWPOVIYDZNAQ-UHFFFAOYSA-N	479.986	3.449	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1	23437908	YKCWKZJZZMNKAI-SANMLTNESA-N	452.558	3.244	30	40	JGEB	
C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	24038093	ILGLOSFHESAVBQ-AFUMVMLFSA-N	486.541	3.437	30	40	JGEB	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191470	IGJGHTOZULPLKM-UHFFFAOYSA-N	469.498	3.213	30	40	JGEB	
CCc1ccc(N=C2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc1	408760655	CLVGAJAJOYQROU-WISAJEAXSA-N	450.545	3.048	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409363302	VMLOQHAMWFIEGT-UHFFFAOYSA-N	465.535	3.132	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1C	9073455	WEOKQJADITWZGO-FQEVSTJZSA-N	457.502	3.087	30	40	JGEB	
N#Cc1ccccc1OCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13039761	SDEJHBYXQCHKRX-UHFFFAOYSA-N	499.571	3.341	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OC	16741336	JYENKARPJLLDPN-QHCPKHFHSA-N	483.517	3.480	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1	32507465	JVAUAXNGUNAKIB-QVYPKILJSA-N	468.959	3.332	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21	100874914	FHRLGMULKUYJSK-BZZOAKBMSA-N	484.603	3.373	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100894578	DBIFNSVTNVVEES-RSTPCFTMSA-N	475.592	3.049	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312658	GKZRPZNTOJMUIO-FYSZDROOSA-N	496.994	3.038	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1	102492929	QINUCLNMZYMVRY-NXLSWJSLSA-N	490.535	3.074	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	102864354	LCANNIVZPWTZMC-AYWGPLOBSA-N	498.576	3.403	30	40	JGEB	
O=C(O)c1ccccc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)o1	408720682	CBWRQDPGMWYEIN-MYKKPKGFSA-N	459.397	3.144	30	40	JGEB	
C#CCOc1c(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)cc1OC	408808097	DCUVVQDINYCCIW-LFIBNONCSA-N	455.264	3.136	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1	408845884	MBOIATLVGQEPOB-LHBRDVBXSA-N	460.555	3.363	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC	409302687	DWUYYNLFRWVEPS-UHFFFAOYSA-N	487.354	3.221	30	40	JGEB	
COc1cc(C(=O)Oc2ccccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC	409408232	JNBIWMVWCLCRMR-YKTUVVHCSA-N	476.485	3.073	30	40	JGEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1	8876348	PQXRGMGWABOJDC-VMHWHBCQSA-N	487.530	3.021	30	40	JGEB	biogenic
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	9209681	HWSQSUNXHKRVDH-QHCPKHFHSA-N	465.550	3.171	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)c(C)c1	17196146	FWMAFBRENWAKBP-QHCPKHFHSA-N	466.534	3.010	30	40	JGEB	
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3sc(N4CCOCC4)nc3-c3ccccc3)C2=O)cc1	20935320	HMKXZLHOHUILSS-HLHNIQGOSA-N	491.573	3.456	30	40	JGEB	
C/C(=N\OCC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)c1ccc2c(c1)OCO2	24842466	AVEZKRXQVATFNQ-JVWAILMASA-N	497.939	3.204	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cccc(C)c1	96306071	LGAAZHFAOKAKDC-WIYYLYMNSA-N	459.531	3.460	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975396	HPBIRFUWDIIYGP-MLSMKVKPSA-N	461.565	3.041	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102735219	LXAHGGFGPLOFEO-WOOAAIBNSA-N	482.562	3.486	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)OC	409355773	LDJMQICRBGWPAU-LBPRGKRZSA-N	490.310	3.086	30	40	JGEB	
N#CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409404804	MBCIRYSOLRCWNV-LWWSYDQCSA-N	479.128	3.255	30	40	JGEB	
CCOC(=O)N1CCC(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)CC1	604404048	AHTLPGDQJRYBOL-OZAJXLCCSA-N	492.956	3.374	30	40	JGEB	biogenic
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12	2257629	RBGMTTOSHHIOMI-GAKHTCNASA-N	453.506	3.439	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8859375	WPBATUUIOWUICC-NRFANRHFSA-N	472.563	3.066	30	40	JGEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9241482	LUTMAOKWNGEXLJ-MOBKVPTQSA-N	454.523	3.211	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)c1C	9282178	RCLUUSTUIWDLMZ-JOCHJYFZSA-N	492.532	3.292	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	9354014	FJEJRTYTDBZEQD-IVZQSRNASA-N	465.502	3.411	30	40	JGEB	biogenic
N#C/C(C(=O)c1ccccc1F)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccc(F)cc1F	9737076	NTSHQZCOVHOHBF-RZZQPQBMSA-N	463.440	3.097	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150207	GHAKKNKZAWLOSL-FQEVSTJZSA-N	455.580	3.369	30	40	JGEB	
O=C1Nc2cc([N+](=O)[O-])ccc2N[C@@H]1/C(=N/Nc1ccccc1)[C@H](O)c1cccc([N+](=O)[O-])c1	34871876	RKTAPZMROCFGAE-UKFDWKQASA-N	462.422	3.437	30	40	JGEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)Nc2ccccc2)cc1Br	35394668	SAKOBTJAHUWZFU-SSDVNMTOSA-N	465.373	3.293	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	101306961	DGWXZZVVQNXIGL-RQIDFLJBSA-N	450.969	3.193	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NC3CCN(C(C)C)CC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585293363	FNQFYCSGMLZJBX-SFHVURJKSA-N	482.658	3.291	30	40	JGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C	15019803	UCSZRZQSZLHXDW-IRXDYDNUSA-N	495.646	3.451	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(F)cc2)cc1OC	18199524	YQUPBYCAXJAGOB-JLTOFOAXSA-N	463.465	3.178	30	40	JGEB	
Cc1cc(NS(=O)(=O)c2ccc(N/N=C(C#N)/C(O)=N/c3ccccc3C(=O)O)cc2)nc(C)n1	32682153	DUKUJOCQVPXDPA-TURZUDJPSA-N	493.505	3.172	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	101294118	YXMOFINIPASTGC-NPJIAGGLSA-N	492.572	3.404	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	102931527	JWUPOYNUUZIJRT-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
C[C@H]1CN(C(=S)NCCc2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105498995	XVLYKORIZJQUSD-FRKCRFBYSA-N	462.666	3.479	30	40	JGEB	
CC(C)N1C(=O)/C(=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21	409226055	SPEPPMSLTUCWCM-XHLNEMQHSA-N	462.602	3.448	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1	409297544	UBRYINQOTHIZJH-UHFFFAOYSA-N	459.256	3.437	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N	2253703	TWECYIBEAHUIHB-BOPFTXTBSA-N	462.666	3.366	30	40	JGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cc(Br)ccc1OC)C1=C(N2)c2ccccc2C1=O	3646507	MCQONINWJUZSKH-INIZCTEOSA-N	480.318	3.493	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1	9242866	MOBVBDNXBXHPKW-IBGZPJMESA-N	478.482	3.484	30	40	JGEB	
Cc1ccc(C(=O)C[C@@H]2S/C(=N\NC3=NC(=O)CS3)N(Cc3ccco3)C2=O)cc1C	9914787	QNYKZSYHAFCYMY-JOGXUEJDSA-N	456.549	3.103	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	13110116	VFDQPZAHXXNAGQ-UHFFFAOYSA-N	458.964	3.390	30	40	JGEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)O[C@@H](C)C2	25046156	KWIFEGAQGVJMPK-NADMHLTPSA-N	457.548	3.326	30	40	JGEB	
Cc1nnc(N2CCN(C(=O)CCc3nc(-c4ccc(C(C)C)cc4)no3)CC2)c(C#N)c1C	58159506	VSPPUIUZGGKQHI-UHFFFAOYSA-N	459.554	3.420	30	40	JGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CN2CCOCC2)c(C)cc1C	66089582	OUHZWZQMUSWHIQ-OAQYLSRUSA-N	454.567	3.236	30	40	JGEB	
CC1=C[C@H]2[C@@H]3C[C@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C/C(=C/O)C(=O)C=C12	118913841	WKLPTHVGGWUGJV-IMMWTFCSSA-N	458.551	3.397	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC	205693709	IUOXKAZGMKBBFA-NTEUORMPSA-N	454.298	3.069	30	40	JGEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1	408622665	QIGULHCOTISLHE-UHFFFAOYSA-N	486.331	3.261	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1	9177935	XWWALGNXODBGDY-GHNGSUTGSA-N	458.540	3.432	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	20264278	HSTSKGVDEBDQHM-JOCHJYFZSA-N	452.507	3.063	30	40	JGEB	
CCN(CCCNC(=O)c1ccc(C)c(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1	20354829	OWOUMLXSBASUEV-YADHBBJMSA-N	486.663	3.131	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301535	BUFPGMWDIAWMST-OLNGELQWSA-N	487.647	3.386	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(F)c3)oc12	102864077	LZYXPGPVTXSFEP-MOBKVPTQSA-N	480.492	3.334	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409352535	WLRKFMHYNBXXPP-GFCCVEGCSA-N	490.310	3.086	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(F)c1	4767488	DWXGLRQTENJLJN-ZKYUUJBMSA-N	459.514	3.407	30	40	JGEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	8920060	FJBYVNDGVSSGER-NXLSWJSLSA-N	464.562	3.320	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1	9243083	MOBVBDNXBXHPKW-LJQANCHMSA-N	478.482	3.484	30	40	JGEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1	11371336	OUFWQECXIIRGTA-UHFFFAOYSA-N	454.371	3.422	30	40	JGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCN(Cc2ccccc2)CC1	12421160	AHQGOLQKXPLAHH-UHFFFAOYSA-N	477.590	3.320	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	13127814	XDNWGVDYMSVZCD-TZIWHRDSSA-N	451.475	3.239	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(OC)c1	14251577	NAJDBMCQHGNANI-HFZDXXHNSA-N	450.535	3.119	30	40	JGEB	
COCCCN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)O)cc1	17043656	IXWYUUBPROJASH-QGZVFWFLSA-N	459.458	3.319	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(F)cc3Br)CC2)cc1	32768238	ZANCLIOGNAZXKG-UHFFFAOYSA-N	467.316	3.466	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	101288010	KQPUWAFSNGNQNS-AYWGPLOBSA-N	466.509	3.144	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	102924802	OFHBJDSPZVUJIR-OBVHCKHUSA-N	498.536	3.090	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccco1	104179148	KUWRDOVYNANERP-SELCWUDQSA-N	451.306	3.340	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCCCC)c2ccccc21	2258750	RLWNTTAAYLDUIV-RUZDIDTESA-N	454.523	3.226	30	40	JGEB	
COC(=O)[C@]12Nc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccc(OC)cc1	3772132	STFHTZOUIOKZJW-SANMLTNESA-N	455.470	3.429	30	40	JGEB	
Cc1cc(-c2nnc(S)n2/N=C/c2cc(Br)cc(Br)c2O)[nH]n1	9292601	VQPVTUKZLOWXPS-FZSIALSZSA-N	458.139	3.378	30	40	JGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	9664354	WMQPNIKYHUHYQK-UHFFFAOYSA-N	467.528	3.167	30	40	JGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	12428955	JLECYCADXSLPQV-LPYMAVHISA-N	454.878	3.459	30	40	JGEB	
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12861529	DRKUJROXQNYCBE-UHFFFAOYSA-N	477.590	3.078	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	17526774	UYWLSMCQPCLZDG-HSQYWUDLSA-N	462.502	3.024	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	20190452	BPKRQVIVOCMHJV-JBZDTAIVSA-N	489.590	3.310	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc12	20219881	XEQSDJHNMKJCNK-HXUWFJFHSA-N	465.462	3.490	30	40	JGEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301790	OVTIKJJPBVBZLM-YMYHBSLRSA-N	464.996	3.324	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101303094	UZVKYBSOHSSEHN-DZNXQGIDSA-N	452.960	3.319	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F	102483837	HZGWRMMLUDQLHC-PGVNHDJNSA-N	450.514	3.464	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102725108	HYWYYHRARFFFMR-AYWGPLOBSA-N	468.525	3.368	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)s1	225026549	XOIVQJCXAFVDHK-UHFFFAOYSA-N	454.584	3.029	30	40	JGEB	
S=C(NC[C@H]1CCCO1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	3298957	RXLKOZQJIVXZEM-RAQUAXEKSA-N	463.563	3.288	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8859378	IEKUJZWSMQNJGK-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c1C	9046661	NGFWYHGSUGMOOI-FQEVSTJZSA-N	457.502	3.087	30	40	JGEB	
CC(=O)C1=C(C)N(c2ccccc2C)C(=O)[C@@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F	12463073	CROVWYYCGZSTMB-HXUWFJFHSA-N	467.469	3.066	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1)c1ccccc1	13807208	BUMMZJFSLDCUEG-KJLCEUDHSA-N	496.548	3.188	30	40	JGEB	
CN(C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)[C@H]1CCS(=O)(=O)C1	18025988	ZODNAMGHGWDYBS-NSHDSACASA-N	475.539	3.438	30	40	JGEB	
COc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1Cl	18039218	MSYBQBDHZAEJLN-UHFFFAOYSA-N	454.335	3.020	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219348	OOIQZWHIBDZDBC-HSZRJFAPSA-N	466.534	3.387	30	40	JGEB	
Cc1ccc(-c2noc(CCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)n2)cc1	35351340	KLGNHXFBTHKXEG-UHFFFAOYSA-N	453.524	3.087	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1	36450933	VTWMOFJFQUFLGX-UHFFFAOYSA-N	488.525	3.210	30	40	JGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c2ccccc21	96318612	FCXAHKJGOQUZIQ-HMSHQKHKSA-N	480.362	3.365	30	40	JGEB	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2)CC1	100424449	LICBPVLGXPZFAJ-UHFFFAOYSA-N	462.619	3.190	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	103936126	SYRDQYLEUWUSMO-JBCNATCCSA-N	471.506	3.098	30	40	JGEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1	3363048	RVVAUORUXLSRNU-HXUWFJFHSA-N	466.519	3.114	30	40	JGEB	
COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1	8295045	UZMLCZBVSCHHEW-AZUAARDMSA-N	461.543	3.204	30	40	JGEB	biogenic,in-vitro
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2nnc(SCc3ccc(F)cc3)s2)c1=O	8611543	DMYLZIOWDWPFNW-UHFFFAOYSA-N	462.491	3.153	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1	9272810	RGJPHCYUQQUJDO-HXUWFJFHSA-N	458.898	3.072	30	40	JGEB	
C/C(=N\OCC(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2	9959059	DPOWMSGLSKDCPE-BPDROILWSA-N	454.266	3.428	30	40	JGEB	
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1C	12273845	XKTCFJRAWQGLFJ-UMIMOJHWSA-N	452.539	3.053	30	40	JGEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	12590940	USNVYKJAJKUZKA-UHFFFAOYSA-N	460.556	3.372	30	40	JGEB	
COc1ccc(/C=N/Nc2nnc(C)c(N/N=C/c3ccc(OC)cc3OC)n2)c(OC)c1	27579481	ODSRCVCAZJZMIR-MPDMMBQKSA-N	451.487	3.106	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C	102377717	QJKLJKAKZJQCOH-SBXHHDGASA-N	480.561	3.242	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102483258	NEBMSUDMVCAUEG-ZHHPLPSFSA-N	465.550	3.014	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1cc2ccccc2o1	102533331	VGQVOGZNUHWAAZ-MOBKVPTQSA-N	450.466	3.326	30	40	JGEB	
Cc1c(C(=O)C/C(=N\O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-]	102934191	VJKZYNMNGDXZFC-ZVHZXABRSA-N	483.695	3.417	30	40	JGEB	
C(=N\CCCN1CCN(CCC/N=C/c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2	104067861	YTLGFZCNZPURJH-HJVIKEODSA-N	464.566	3.080	30	40	JGEB	
COc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1N1CCCCS1(=O)=O	604418566	VLHMXUMELGDCIS-UHFFFAOYSA-N	496.614	3.465	30	40	JGEB	
N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21	9456977	RQAHSTGMKZCUGY-YDZHTSKRSA-N	486.553	3.456	30	40	JGEB	
COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c1	18199023	YMCHKTXKJLNIOD-PSLXWICFSA-N	477.521	3.310	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)c1	20193168	QIOUYCFQAAAVKC-QFIPXVFZSA-N	452.507	3.344	30	40	JGEB	
Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)c1	101129980	PAVDVOYWSGCNLP-SYYSWTDVSA-N	453.502	3.058	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1OC	101310023	QSXHGNNBOROAHA-RNLWERKDSA-N	474.604	3.165	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1	102885662	IGPKCNSFNKSPMU-AYWGPLOBSA-N	468.550	3.474	30	40	JGEB	
O=C(C#Cc1ccccc1)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195999716	PKAUFCVTIPOKBI-UHFFFAOYSA-M	495.166	3.248	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1	223657439	XWTJYHOSQGRPRM-OAHLLOKOSA-N	468.626	3.279	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1	408832782	JBOLMBSWWWQMIT-JDCXBEBJSA-N	473.554	3.009	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409406658	KPVMHRAWUBAMTF-KLDKWKSESA-N	477.473	3.332	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCN(C)C3CCCC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585293685	JVHVBJWKFONSSF-GOSISDBHSA-N	482.658	3.292	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)SC1=NS(=O)(=O)c1cccs1	2032946164	NKJIOUYWSSXEBU-CQSZACIVSA-N	453.542	3.091	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)ccc1C	9256057	MRCSDQQLPBXLNP-UHFFFAOYSA-N	468.623	3.245	30	40	JGEB	
Cc1cc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)nc(C)n1	9273035	VTTCKGCCUFXPGC-MDZDMXLPSA-N	452.492	3.431	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc(OC)cc1OC	15980795	HCDKWQKFIQFCFH-KGENOOAVSA-N	450.517	3.479	30	40	JGEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100894579	DBIFNSVTNVVEES-DRGFOCDESA-N	475.592	3.049	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102368848	FBXDSLNWCYHJJU-AYWGPLOBSA-N	495.532	3.136	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	102537135	GABLACWXQWCHMX-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)sc2c1CCCCC2	13062998	CNZRQSGRPMDWBB-KRWDZBQOSA-N	451.548	3.419	30	40	JGEB	
CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C#N)c1C	13590379	BHFFCQFZCPHNCM-ZROIWOOFSA-N	458.883	3.337	30	40	JGEB	
C=CCOc1ccccc1CN(C(=O)CN1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCO2	16390800	CRSUKTNFQJNFMJ-UHFFFAOYSA-N	487.560	3.126	30	40	JGEB	
C=CCc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	33457469	XZJWVJVMVKFWNO-BPHBXOPHSA-N	482.543	3.440	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	100071983	YKHVUZBACUBZFM-KTCKORJGSA-N	482.518	3.012	30	40	JGEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	101893078	QUZDAUXLZDTLIB-CEUZYJICSA-N	492.523	3.396	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1	102499767	GZMIGQJFRBDLQB-MOBKVPTQSA-N	475.505	3.072	30	40	JGEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccco2)nc1C	102860648	ISTARRFRYKFZAR-UYTDBDHRSA-N	454.460	3.466	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102864227	VMBSUNSNFBTFOX-AYWGPLOBSA-N	450.535	3.148	30	40	JGEB	
CC(C)OC(=O)COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409359529	OWVPOMBPKMAGDX-UHFFFAOYSA-N	460.284	3.077	30	40	JGEB	
CSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(I)cc3c(=O)[nH]2)n1	3186760	JYWBRWALCYQPEO-SECBINFHSA-N	497.705	3.183	30	40	JGEB	
C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	9438798	WZOPNXNQJLPNES-UHFFFAOYSA-N	475.876	3.273	30	40	JGEB	
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc3C2=O)c1	12888795	CLLAWAZVBYEKMJ-NIQDBXHUSA-N	487.530	3.021	30	40	JGEB	biogenic
Cc1c(NC(=O)c2cccc(N/N=C(\C#N)C(=O)NC3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C	13145921	BHHBUPKNIMXWGT-AWSUPERCSA-N	499.575	3.477	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC	13507153	VETMCBKZXXIDAV-HSZRJFAPSA-N	453.539	3.223	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)N2CCN(CC)CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	23077354	SKASPNOPTFQEMR-HZPDHXFCSA-N	460.669	3.414	30	40	JGEB	
CCCCN1C(=O)C[C@@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)[C@@H]1c1ccc(OC)cc1	32908462	LAMPQOWMJJJMAU-RDGATRHJSA-N	461.566	3.000	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102486220	JSWOGLDOMJNYHT-LFVOPCPISA-N	489.594	3.159	30	40	JGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252515349	IWFVQXWWBOOCAM-NNMXDRDESA-N	479.938	3.471	30	40	JGEB	
CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccc(Br)cc12	6075194	NZSQRQGVQMRMIS-OAQYLSRUSA-N	461.312	3.188	30	40	JGEB	
O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9613201	BKNNFCRFUHDEKB-UHFFFAOYSA-N	498.355	3.088	30	40	JGEB	
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1	20464334	PTJYNAAJNAHVBC-YJBOKZPZSA-N	493.467	3.231	30	40	JGEB	biogenic,in-vitro
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	24610845	DWSDTPOKYMCNEF-UHFFFAOYSA-N	475.998	3.436	30	40	JGEB	
C[C@@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	69538129	JPCNEQJKRFYRDI-VBAJYNEMSA-N	483.638	3.236	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102717413	PUUWZOKUJLFLEA-YDJIHCHBSA-N	467.478	3.014	30	40	JGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	102736435	XMEGQRVEIHDAIR-YDJIHCHBSA-N	452.898	3.452	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102891076	BATCPENPYZXHMA-SBXHHDGASA-N	479.577	3.405	30	40	JGEB	
CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	408759962	PAJZRKDXVZZWLB-YBFXNURJSA-N	474.320	3.319	30	40	JGEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O	408944718	UVDRKAVVQKGPIJ-LFIBNONCSA-N	471.263	3.379	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1	409305860	ONXZHDAQQKLOKT-UHFFFAOYSA-N	450.676	3.466	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O	409358048	JWEYGJBKZSZGJV-VIFPVBQESA-N	496.701	3.261	30	40	JGEB	
COC(=O)c1ccc(COc2c(OC)cc(/C=N/n3c(S)nnc3C(F)F)cc2OC)o1	2791708	VPHABWIVTPDVMY-GZIVZEMBSA-N	468.438	3.362	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9350080	VOPZRPDYRKLRMT-JOCHJYFZSA-N	453.491	3.471	30	40	JGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3ccccc3n2)c1	14758567	TZKJKEWKWIGSMZ-UHFFFAOYSA-N	475.526	3.433	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cn3ccccc3c2C#N)c1	32871722	VDZKBWKGLCQROF-UHFFFAOYSA-N	452.536	3.018	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2cccc(OCCCCC)c2)sc2cc(S(N)(=O)=O)ccc21	100875687	VETDFTWJTQMYKK-GYHWCHFESA-N	457.577	3.294	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC	104060895	QBJRIAYXKFBEIX-UJTXMJSPSA-N	480.302	3.230	30	40	JGEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C(=O)N1C	408928476	BUHGLQREOFQSFN-YMZCBZSWSA-N	464.135	3.207	30	40	JGEB	
Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409340806	AZBNPNSESIUUSV-UHFFFAOYSA-N	466.592	3.288	30	40	JGEB	
COC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531384631	JKJDILRDLFNHHR-AFUMVMLFSA-N	458.430	3.406	30	40	JGEB	
COc1cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC	1735874	LVYIVTYIDMUNNR-HZHRSRAPSA-N	492.623	3.208	30	40	JGEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1	8917536	ZJZYLECRJZWZQH-HRAATJIYSA-N	451.500	3.090	30	40	JGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	9009115	BPWPTUYPNVMBAB-XMMPIXPASA-N	480.561	3.482	30	40	JGEB	
Cc1ccc(-c2csc3ncn(CC(=O)NCCCCCc4[nH]nc(N)c4C#N)c(=O)c23)cc1	9377084	AEIQEVAOGAMYDD-UHFFFAOYSA-N	475.578	3.140	30	40	JGEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](Cc3ccccc3)C(=O)OC)nc21	9805909	CDROONRNRAHMPM-GOSISDBHSA-N	461.547	3.158	30	40	JGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	9982508	CEHSOKOCQBFGLU-KCQSEKJDSA-N	469.559	3.024	30	40	JGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	13690269	PLKCWSJSISFXNH-JOCHJYFZSA-N	454.498	3.135	30	40	JGEB	
CCOC(=O)c1c(NC(=O)Cn2cnc(C#N)n2)sc(C(=O)Nc2ccc(C)cc2C)c1C	14143596	VRCPUDYNJUDRSG-UHFFFAOYSA-N	466.523	3.204	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1	17145834	RXZVIOIPJZMZGL-DEOSSOPVSA-N	490.560	3.338	30	40	JGEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c(OC)c1	18199013	JHYZKIBPYLUEMI-LFVRLGFBSA-N	477.521	3.310	30	40	JGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1	20229485	HLGOVJVEJJFIKB-HXUWFJFHSA-N	487.350	3.360	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	101288213	AVYRGYKHPARGPA-MOBKVPTQSA-N	468.575	3.457	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318435	KCCPDNCDIBJZRM-FZVFMAQTSA-N	464.996	3.188	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1Cl	102878555	HMXXPIKSMZUZMR-YDJIHCHBSA-N	452.898	3.452	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(O)cc1	102888336	JPUHGPARXYZASL-AYWGPLOBSA-N	466.534	3.317	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)SC1=NS(=O)(=O)c1cccs1	2032946163	NKJIOUYWSSXEBU-AWEZNQCLSA-N	453.542	3.091	30	40	JGEB	
COc1ccccc1CNC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C(C)C)c1	3370406	YSRIABXMZKPJJE-UHFFFAOYSA-N	459.502	3.236	30	40	JGEB	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1	9460199	JHCKITVAFWZKBF-UHFFFAOYSA-N	468.760	3.121	30	40	JGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Br)s1	12570665	KGJVUXOGRYUPNX-WOJGMQOQSA-N	489.373	3.276	30	40	JGEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	13881122	PIYRCUVUUHLZNK-RYRLBSNNSA-N	456.476	3.479	30	40	JGEB	
CSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)c1cnn(C)c1)=C(C(F)(F)F)N2	22575202	JQTBYRZQAWRQGW-ZDUSSCGKSA-N	465.417	3.356	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)Cn2c(=O)c3c(ncn3C3CCCC3)n(CCCC)c2=O)c(OC)c1	25059023	GOIDAYFUDPBMJI-NRFANRHFSA-N	496.608	3.452	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	85907238	PDHOCZMPAGFXIP-HWCBYTDJSA-N	488.625	3.477	30	40	JGEB	
CC(C)CCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	96306603	OJTGJZCBAFMRIL-CVKSISIWSA-N	460.538	3.494	30	40	JGEB	
Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	102368263	WIJJZCFBFCQVJH-SBXHHDGASA-N	479.577	3.321	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(F)cc3)oc12	102860263	ZGWAIGMUUZVBNB-HOGKFDNTSA-N	480.492	3.334	30	40	JGEB	
CN1C(=O)c2ccc(C(=O)N3C[C@@H]4[C@H](C3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)cc2C1=O	1134621326	RQRMZQPRIRSKQU-PHIMTYICSA-N	456.289	3.155	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	16699796	ZEVXMSIFMGOORO-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147611	HIUFFCNCYJMNEO-HHHXNRCGSA-N	461.562	3.436	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505557	LYQKNAMJYVJPPC-ZKACAFABSA-N	456.923	3.462	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635387	IZMSXRCARWBMGF-QDVZPWOHSA-N	494.422	3.120	30	40	JGEB	
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	409075905	ZAFQRTXCZGYHMI-UHFFFAOYSA-N	489.908	3.310	30	40	JGEB	
O=C(COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)N1CCOCC1	409231977	MFEMMNIBXSCXFU-MSXFZWOLSA-N	452.389	3.297	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	2354142	CXEOOZSMSWYTPO-XESZTULISA-N	493.658	3.280	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8743904	KKYAIMTWRRQREV-HOGKFDNTSA-N	454.523	3.131	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c(C)c1	17138283	JTOCKPMTIWPQRR-DEOSSOPVSA-N	480.561	3.313	30	40	JGEB	
O=C(O)COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21	18198642	JNMHPERKTYZLOC-NRFANRHFSA-N	463.519	3.451	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	18199111	RFULUDOVARLGIV-YEJXKQKISA-N	462.466	3.201	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc(Cl)ccc1O	20309208	QTGJYJMPRWTZMA-HXUWFJFHSA-N	460.889	3.095	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	33834250	JCXBDSNHGBWWID-UPKQVVFYSA-N	471.550	3.278	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	33834275	ZIHPUMJJFHGKEO-MJWYBRSISA-N	457.523	3.270	30	40	JGEB	
N#Cc1c(COC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn2ccccc12	40039986	NKAOVJZYUVCCAU-UHFFFAOYSA-N	467.425	3.121	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1C	102925481	BSEZNVXCWWSLMK-PGVNHDJNSA-N	462.506	3.127	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	409021255	ZPDRTQVNZIHAMI-KBVGCWLLSA-N	468.325	3.458	30	40	JGEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1O[C@H](C)C(=O)OCC	409404450	LLRJUDRAIIUEJR-DSIDUYFZSA-N	466.534	3.285	30	40	JGEB	
C[C@H](Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O	409405927	IVFBOUNGWIVJAA-SRLMGOEHSA-N	467.703	3.095	30	40	JGEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)c1C	2635094	IBEXBCCMOJJKTO-FQEVSTJZSA-N	454.548	3.435	30	40	JGEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1	13038696	MSSGMOIZGGUXIL-UHFFFAOYSA-N	486.509	3.498	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1	13592844	SAZALDOQRROWMS-HJBZLIQNSA-N	454.932	3.403	30	40	JGEB	
CCOc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN(C)C	16741934	ITBZLMPZJKFFQU-QHCPKHFHSA-N	466.534	3.387	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2OC)cc1	19972716	DMTYSCKZWZOEAI-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
FC(F)(F)/C(=N/C1(C(F)(F)F)Oc2ccccc2O1)Nc1cc(N2CCOCC2)ncn1	26465895	MHNHPGOUPWDFPR-UHFFFAOYSA-N	463.338	3.373	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](CO)NC(=O)c1ccccc1Cl	95117301	TXZZYUIJHOHRRJ-OAHLLOKOSA-N	493.014	3.077	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1	102804284	SJSNKWNQEXHCCO-AYWGPLOBSA-N	460.534	3.470	30	40	JGEB	
CC(C)C(=O)N1C2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O	3636337	BMJVSRRGUCQVSO-GOSISDBHSA-N	475.932	3.480	30	40	JGEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3[C@H](OC(C)=O)C[C@@]14O	4268182	BJSFYXGNTILBOB-SLMSEKOMSA-N	490.593	3.092	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC	8817545	OVNXQJINXJJFTA-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	9009114	BPWPTUYPNVMBAB-DEOSSOPVSA-N	480.561	3.482	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c1C	9176747	NGFWYHGSUGMOOI-HXUWFJFHSA-N	457.502	3.087	30	40	JGEB	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)ccc1O	9319496	HLTXTGOKCPVJEQ-PPAWOMOGSA-N	477.340	3.114	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1Cl	9582741	DCFGNBNJMMOFPI-SFHVURJKSA-N	482.345	3.200	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	13774861	PRSOSICRMDOXAY-YMSBRDKKSA-N	490.581	3.290	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1OC	32508118	FSKITYOXUMFIKM-PTOKGBLOSA-N	480.995	3.201	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCN1CCOCC1	102877856	XEWPLJBEAQVDIV-MRJHHRETSA-N	456.926	3.103	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1	102892807	IGAHGTGTKCHDPX-AYWGPLOBSA-N	458.470	3.483	30	40	JGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408823633	OCGNWPUWQYQCFN-KZVLXBEFSA-N	472.566	3.119	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(F)cc1	9270693	QVNREPLYUWHBRI-OBVHCKHUSA-N	471.529	3.321	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3)c2=O)cc1	16779046	PYFZQIHNLSPDLU-ILMMHNRGSA-N	467.550	3.358	30	40	JGEB	
Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1	59489972	CQVUELPKHIXIJP-HZHRSRAPSA-N	451.556	3.421	30	40	JGEB	
COc1ccc(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1	95117231	NRSPMPJVMDDCEK-GOSISDBHSA-N	452.532	3.272	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304460	CTRGCIUCGGEQNN-CAYDIFKVSA-N	452.598	3.276	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	102519707	JQFGPBXCDCJWNT-AYWGPLOBSA-N	468.525	3.368	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)ccc2O1	102771347	CEGNKASTATTZLW-LEQIOXTRSA-N	459.502	3.424	30	40	JGEB	
C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222719678	SGUVIXJLQZTKFK-NRFANRHFSA-N	483.634	3.123	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1OC	4765997	UREYGGMYDYSRCB-DRWCTHJISA-N	457.523	3.268	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8859405	USSJLAKDHVHXIO-HSZRJFAPSA-N	493.516	3.070	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1C	9235828	CMFUVRRYORSESG-OAQYLSRUSA-N	462.506	3.283	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1	9349613	NYGIAPMAALMYPF-JOCHJYFZSA-N	484.574	3.086	30	40	JGEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2cc(S(N)(=O)=O)ccc21	9670049	FLTSIVMJQIEWKQ-LBPRGKRZSA-N	489.648	3.492	30	40	JGEB	
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2(C#N)CCCC2)c1	10155956	BMUFUVPMYPUYLV-UHFFFAOYSA-N	455.536	3.011	30	40	JGEB	
C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	32745075	NWDOGBHFKUPFMM-UHFFFAOYSA-N	462.325	3.119	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307432	MYCSEJFUQIDZBZ-RLKXQLGISA-N	468.959	3.332	30	40	JGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317035	PLWRLLZYVSXLFE-DHDMKROQSA-N	458.605	3.492	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	9428232	JWRVZHYPNVQFFT-WOKXFPNESA-N	492.572	3.491	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12C(=O)N(CC)c1ccccc12	9926765	TWHVZDGRZICPDK-CRYYWNKWSA-N	458.514	3.455	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	16735583	ZUZHFGFEFBXMEB-HXOBKFHXSA-N	481.501	3.232	30	40	JGEB	
COc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N\NC(C)(C)C)c(OC)c1	16957676	CIGRQOQEUYOPIT-XHPQRKPJSA-N	453.495	3.441	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc([N+](=O)[O-])c1	20308947	LWWYAECJHJPJHU-IBGZPJMESA-N	459.886	3.484	30	40	JGEB	
Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12	20589975	PXMRGZHVCTUHNG-LGJNPRDNSA-N	467.961	3.232	30	40	JGEB	
O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21	100854586	IGVBOXJPXTXGSG-UHFFFAOYSA-N	479.583	3.139	30	40	JGEB	aggregator
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301228	HIHXQSFDBAJMMG-WGAFTOFOSA-N	487.647	3.386	30	40	JGEB	
COCCCn1/c(=N\C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102469634	NEJISXAAXXQZLL-HFTWOUSFSA-N	461.909	3.260	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(O)cc3)ccc2O1	102771173	OXIGEPBXAJQPFB-FIMCBBJJSA-N	459.502	3.424	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl	102932027	NHNOYMJDSONXNK-JBCNATCCSA-N	456.926	3.103	30	40	JGEB	
C#CCOc1c(I)cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1OC	408632084	OVNMFZFNKBXVBD-JYRVWZFOSA-N	472.260	3.221	30	40	JGEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409299767	RWMOLXGQMISAJE-NSHDSACASA-N	489.282	3.198	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	4787406	UPFNEZNYTXQDJX-VIZZQPHQSA-N	487.549	3.277	30	40	JGEB	
O=c1c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12	9090217	DILJVALURCNFFU-OEAKJJBVSA-N	485.489	3.176	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3ccccc3nc21	9159735	PAVNHXUEDHAROZ-BYNJWEBRSA-N	471.517	3.087	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(C(=O)OC)cc1	9271231	UAHRVRMYSUOOGJ-LFVOPCPISA-N	471.579	3.310	30	40	JGEB	
O=C(CO/N=C\c1ccc(Cl)cc1)NCCCCNC(=O)CO/N=C/c1ccc(Cl)cc1	16400458	HFPDNJGCAMPIAD-DYCUMYEBSA-N	479.364	3.407	30	40	JGEB	
COC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCCCO)C1=O	17084587	HFKRKBKWSDSBNB-SMIQVMJNSA-N	455.536	3.206	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)cc1	23984002	QFUBXFTYPQJDMR-UHFFFAOYSA-N	463.588	3.441	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccs3)ccc2O1	28628001	GITNCLIIGCNDEN-ZHRRBRCNSA-N	468.575	3.372	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1OC	32504064	BUOVUIABCRGFDU-QSXARVNPSA-N	495.022	3.197	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OCC)c21	100909599	JRTULWZYCGOXRT-VHXPQNKSSA-N	487.603	3.050	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1	102499776	GZMIGQJFRBDLQB-HOGKFDNTSA-N	475.505	3.072	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102708007	JLLGQYZXHSCVEB-AYWGPLOBSA-N	468.550	3.474	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1	102872295	HNLVZSZYXBQAJL-NHFXJNLRSA-N	471.897	3.002	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	408802546	YQCMJJMFZFIRIY-GZTJUZNOSA-N	454.866	3.426	30	40	JGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1	408871373	YOXXVHHPQYLVPN-MUAIWGBPSA-N	466.129	3.304	30	40	JGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccc(OC)c3)c(=O)n2-c2ccccc2)cc1	4473640	RWFOVMLLRVYBMV-LTARVJGMSA-N	497.576	3.448	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9009213	APSNTQWURXTOMF-JOCHJYFZSA-N	461.474	3.029	30	40	JGEB	
COC(=O)c1ccc(CC(C#N)(Cc2ccc(C(=O)OC)o2)C(=O)Nc2ccc(OC)c(OC)c2)o1	9540219	ODYVXAXESDWLAX-UHFFFAOYSA-N	496.472	3.397	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	18199117	RFULUDOVARLGIV-ASSNKEHSSA-N	462.466	3.201	30	40	JGEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c2cc(OC)ccc21	20649929	DOPSJBDLIUICJE-AFUMVMLFSA-N	477.561	3.102	30	40	JGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639567	IAQQLBBZFVCEJY-HJUNTIBCSA-N	478.377	3.083	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1	33725585	UWQUITPOFIKQFP-UHFFFAOYSA-N	481.578	3.185	30	40	JGEB	
Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	59418319	XZMWXXPQCRNTOM-WPWMEQJKSA-N	477.544	3.473	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1OC	222358340	YTNXODAIHFCHJH-OOCPYQIPSA-N	492.313	3.086	30	40	JGEB	
CCc1cc2cc3c(cc2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)N(C)C)C=C1)OCO3	409415949	MBHDYSRLZOJCRR-UHFFFAOYSA-N	473.576	3.118	30	40	JGEB	
CCN(CC)C(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC#N)c(OC)c1	8768202	PMFDLDMJNWVWJP-FQEVSTJZSA-N	475.501	3.267	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9275459	CYIUYAIQHRVREU-AYWGPLOBSA-N	450.535	3.229	30	40	JGEB	
C=CCN1C(=O)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288084	BBDAVJSRJUESTN-HXUWFJFHSA-N	451.479	3.224	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nnc1-c1ccoc1C	11138685	IMAFLJUQWFGAQM-UHFFFAOYSA-N	453.568	3.482	30	40	JGEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1	96306658	DHONOXWNNBFMCR-BRJLIKDPSA-N	450.930	3.198	30	40	JGEB	
CN(CC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2)S(=O)(=O)c1ccc(Cl)cc1	3373228	CVWYBQFITRBQDU-UHFFFAOYSA-N	496.010	3.344	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1	17145836	RXZVIOIPJZMZGL-XMMPIXPASA-N	490.560	3.338	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	17146929	NGXPGJSGYMXYEE-OAQYLSRUSA-N	471.506	3.254	30	40	JGEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(OC[C@H]4CCCO4)c3)CC2)cc1	23074144	LITJTEAUUFRJFG-JOCHJYFZSA-N	469.563	3.155	30	40	JGEB	
N#Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c1	23990052	XTIKEHXNVXTCRQ-UHFFFAOYSA-N	454.777	3.481	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302698	GPLPJGVHGGDULY-SBONIWPVSA-N	450.626	3.305	30	40	JGEB	
O=C1CSC(N/N=C2\S[C@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)=N1	102844987	JTPSSJDOXUQZLL-YXKKDJNZSA-N	482.587	3.365	30	40	JGEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc3ccccc3c2)cc1	104144965	DFTFGWNVJOQOOH-MOHJPFBDSA-N	490.603	3.349	30	40	JGEB	
COc1cc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc(OC)c1OC	2104517	QLXLGGZMUKDBQY-LZKBWWOWSA-N	476.533	3.058	30	40	JGEB	biogenic
C#CCOc1c(I)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC	8396200	IISLNBFBJPNNJX-UVTDQMKNSA-N	470.332	3.122	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1Cl	9007718	JKYQWTVNBSNOHM-YDJIHCHBSA-N	460.914	3.004	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	9672822	CJRAROXHSWAHEL-DLQQFWPKSA-N	485.533	3.187	30	40	JGEB	
C=CCn1c(=S)[nH]c2cc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)ccc2c1=O	12549482	ZLNFSXWNBHFFPT-GOSISDBHSA-N	456.593	3.110	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	13858200	GNRXMAQOWUDJDE-CQSZACIVSA-N	465.959	3.058	30	40	JGEB	
COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCN(C)CC3)c3ccccc23)cc1OC	20533250	QLTHCEYEFSUVDK-DQACCSDVSA-N	463.578	3.163	30	40	JGEB	
N#Cc1c(COC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)cn2ccccc12	32895874	MPLFDSUSDOCEQQ-KRWDZBQOSA-N	473.938	3.279	30	40	JGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102486665	JXRXSWIRBSULFY-MOBKVPTQSA-N	454.523	3.212	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1	102489764	AQKFYUGDMNALEK-ZHHPLPSFSA-N	460.534	3.173	30	40	JGEB	
C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	9764076	ZFTJVCBYFBVYPA-UHFFFAOYSA-N	486.575	3.288	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@]12C(=O)N(C(C)=O)c1ccccc12	9926772	QOEXAMCICIKAQC-OQRWROFFSA-N	490.487	3.121	30	40	JGEB	
COc1ccc(C2=C(C(=O)C(F)(F)F)Sc3nnc(C)n3N2C(=O)C(F)(F)F)cc1OC	27300116	OPMKLCPWSYHUBO-UHFFFAOYSA-N	482.362	3.237	30	40	JGEB	
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	101388113	PYWKBQPXEZYRDD-OPQQBVKSSA-N	482.299	3.377	30	40	JGEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(NC(=O)c2ccccc2)cc1	408724877	BYMPQYBZOOHCTH-ZCTHSVRISA-N	486.580	3.397	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	8816721	QCINFAWOOQCWLM-ZHHPLPSFSA-N	492.528	3.204	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc2sc(CC)cc2c1=O	8941653	OJJVLTRAQNNQIB-UHFFFAOYSA-N	477.633	3.432	30	40	JGEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc2n(CCCOC)c(=O)c3ccccc3n12	10266303	QJBKDDYPCARHFQ-UHFFFAOYSA-N	498.590	3.065	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc(OC)c1	20193196	RQNVOHKLMWUPAU-JOCHJYFZSA-N	452.507	3.344	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@]12C(=O)N(C)c1ccccc12	20439805	ZJPYSYIVGOCMIS-SANMLTNESA-N	459.502	3.093	30	40	JGEB	
CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1Br	27551949	HSXWCSBANTXOMN-OMEHRSSBSA-N	479.150	3.007	30	40	JGEB	
Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)c1	101151540	IAODCZNGSGJOGJ-FAJYDZGRSA-N	455.518	3.386	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OC	222358282	YTNXODAIHFCHJH-VUDTYNOTSA-N	492.313	3.086	30	40	JGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409038473	PAZOAMQTSHBWHL-ODFZLOHPSA-N	460.555	3.363	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCCn3nc(C)cc3C)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585293225	DPLLGBVUIRPKPN-IBGZPJMESA-N	493.641	3.322	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1757536	IETHUMBCGLOKCQ-WLJFKGHSSA-N	494.594	3.260	30	40	JGEB	
CSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(Br)cc3c(=O)[nH]2)n1	3186787	SGEKEEJTNXYKPP-SECBINFHSA-N	450.705	3.341	30	40	JGEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F	4175269	TUGUXQNVLOXFJW-MPBGBICISA-N	456.486	3.443	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)c1	8905219	KUCLARZQYSZWCL-MRJHHRETSA-N	450.491	3.433	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	9043583	RHERCGCITLBEIL-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9235514	FWAIBZLWTSVTOF-LJQANCHMSA-N	489.594	3.316	30	40	JGEB	
CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	17197222	KBDSLGBFQAGHBE-NCBQYKAUSA-N	470.518	3.137	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)cc1C	19852519	TUCQHNYJIRLLNQ-UHFFFAOYSA-N	466.405	3.098	30	40	JGEB	
N#Cc1cccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1	67255458	OVZCFFOBAZUGEF-UHFFFAOYSA-N	450.911	3.347	30	40	JGEB	
CC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	100934615	DKCBNEJNHZPIEH-WDGDOUNGSA-N	484.603	3.340	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304503	IWTOIHSVMBKWSR-FYSZDROOSA-N	480.995	3.201	30	40	JGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br	409024449	SUTMGATZHIKVDO-LDADJPATSA-N	468.307	3.301	30	40	JGEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O	409146155	JXWWMYHNDIBAMV-ZDLGFXPLSA-N	490.379	3.485	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(OCC)c1O	409189805	SXSKXMRFRLAXSA-GZTJUZNOSA-N	452.488	3.049	30	40	JGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	409296479	HQTSKDZOKRULSA-UHFFFAOYSA-N	457.328	3.203	30	40	JGEB	
COc1cc(/C=N/NC(=N)c2nonc2N)cc(Br)c1OCc1ccccc1C	2204511	SRUOOXMQYNVKRL-NUGSKGIGSA-N	459.304	3.259	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557143	KPAYFNUZKCWNDG-RUZDIDTESA-N	452.482	3.270	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1OC	17180212	QYLBEWKWVVRVNA-HSZRJFAPSA-N	490.560	3.338	30	40	JGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O	32855820	DKVJSDXCGOTXDW-UHFFFAOYSA-N	454.508	3.383	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301239	HIHXQSFDBAJMMG-ORQAUUSJSA-N	487.647	3.386	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316273	DWGLYOHJEKQOJS-RQIDFLJBSA-N	466.968	3.029	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318429	PNPNEMAQYZHSCA-RRQHQGNBSA-N	464.996	3.188	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	102369273	RLGXUGJAMNHBFV-AYWGPLOBSA-N	465.550	3.013	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	409049718	YAEQGCDNFWABLP-UXBLZVDNSA-N	464.078	3.429	30	40	JGEB	
Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409352410	VRERNCSQYWFZKK-UHFFFAOYSA-N	473.445	3.218	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	8817158	DINJRNYYNKIYGX-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	8835842	LHSUXBUDFOZBEH-OAQYLSRUSA-N	466.563	3.005	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NN=C1c2ccccc2-c2ccccc21	9138516	ZFAZJZYQCQXBSW-UHFFFAOYSA-N	464.503	3.461	30	40	JGEB	
CCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1OC	10451956	UFFMTPDJLIXJSH-UHFFFAOYSA-N	477.970	3.156	30	40	JGEB	
COCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1	13062915	PGNDYBOXUUXJJY-HNNXBMFYSA-N	465.579	3.068	30	40	JGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@@H]3O[C@@]132	20112177	CBFIGQHHGJBHAY-QMNIERMISA-N	468.594	3.058	30	40	JGEB	biogenic
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)ccc1OC(C)C	102377740	ZCMDZRKGOGOHAH-NXLSWJSLSA-N	479.577	3.321	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102610831	IEDSCRJIGBWRHA-HOGKFDNTSA-N	490.472	3.075	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1C	102727159	BAAHNVBZDMJWJW-MOBKVPTQSA-N	468.550	3.394	30	40	JGEB	
COc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1OC	102913016	NURXRFZRVOKCBV-FAJYDZGRSA-N	471.517	3.244	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1	103612700	OCKLEYNXVOIFDH-LFVOPCPISA-N	454.529	3.330	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC	409199041	GTPIFJPGCFZGRZ-GZTJUZNOSA-N	488.281	3.405	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	8827183	MHNYTUDMLIHXLC-QFIPXVFZSA-N	478.524	3.001	30	40	JGEB	
C=CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2cc(Cl)ccc2c1=O	9085463	CTSWWNBXLXKJHV-UHFFFAOYSA-N	461.952	3.173	30	40	JGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(C[C@@H]2CCCO2)c1C	9254703	JJGKOGHAZWDMGK-KRWDZBQOSA-N	473.459	3.467	30	40	JGEB	
Cc1cc(/C=N/Nc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c(C)n1-c1ccc(S(N)(=O)=O)cc1	9262052	NHRMTFJIAIRGAT-SRZZPIQSSA-N	458.456	3.004	30	40	JGEB	
COc1cc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)cc(C)c3C2=O)cc(OC)c1OC	11866396	UMVVZJKUFQONBH-ZDLGFXPLSA-N	455.463	3.468	30	40	JGEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)c1	13131029	LLRSWTBMNAHCOQ-XMMPIXPASA-N	482.489	3.327	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	20561824	MGFBNJMQROFRIL-DLQQFWPKSA-N	487.549	3.279	30	40	JGEB	
COc1cc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC#N)c(OC)c2c1OCO2	85412659	FBABNUWFPVAXPX-UHFFFAOYSA-N	453.480	3.325	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307792	IQHKSAABRCNMRD-FBILQTODSA-N	483.384	3.432	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	102539329	YGRRIZDYBWXXMW-AYWGPLOBSA-N	468.525	3.368	30	40	JGEB	
C#CCOc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409072280	RKAWIEVDYQJBHH-VXLYETTFSA-N	452.208	3.061	30	40	JGEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc(C(=O)O)cc2)c1	409350700	VTOXWDGJXRJYGP-UHFFFAOYSA-N	458.474	3.328	30	40	JGEB	
CN(CCS(=O)(=O)OCC(F)(F)F)c1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1	2679585	AEWMVZNRONNKGS-AQTBWJFISA-N	468.453	3.376	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc12	3542514	FJBVEJPJIRJXIF-UHFFFAOYSA-N	451.464	3.297	30	40	JGEB	
COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)[C@@H](C#N)c1nc(C)cs1	13102858	XJCRODNHSNZUMG-LJQANCHMSA-N	489.509	3.290	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCN(C/C(O)=N/c3nnc(-c4ccccc4C)s3)CC2)cc1	21704630	VDMDHAKQOLQGTF-UHFFFAOYSA-N	487.607	3.117	30	40	JGEB	
O=C(CCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	27572095	FSSVJXJYMZDWOP-LFVJCYFKSA-N	483.550	3.219	30	40	JGEB	
C[C@@H]1[C@@H](NC(=O)COc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12	30883923	CJONKFMYVDYVOC-QOQAKOHJSA-N	469.626	3.382	30	40	JGEB	biogenic,in-vitro
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C	102515966	GDJIXFXDMHWFFJ-QOJBNDRUSA-N	473.957	3.445	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	408801784	BOIFPLMOTAZJGF-GZTJUZNOSA-N	454.866	3.426	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC#N	408985842	NPIUBDWTFZGSEF-NTEUORMPSA-N	456.252	3.026	30	40	JGEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C1=O	409131592	JVJRYLOIPWHJTA-MDWZMJQESA-N	488.132	3.232	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	9242710	GXHGKVLZMFOAOE-QFIPXVFZSA-N	452.507	3.139	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2sc3c(c2c1=O)CCC3	9372958	WJVNSAKGSQPSEO-UHFFFAOYSA-N	461.609	3.027	30	40	JGEB	
C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)C1=O	16228628	OOLMOBLGRDDWBF-KRWDZBQOSA-N	484.578	3.080	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20263726	FFAFIBHSYPIAMQ-DEOSSOPVSA-N	492.528	3.361	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	20289185	QBWRRWOKRUXQFB-JOCHJYFZSA-N	484.936	3.022	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507322	JZPAVKNICXWMDK-PKBLUPHSSA-N	452.960	3.319	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	35898303	YLTGYIUETPWPMK-RFVSGWPVSA-N	459.514	3.409	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2CC)cc1	100973030	NIDDXWDFYBKOTJ-RSTPCFTMSA-N	475.592	3.295	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)O	409358045	JWEYGJBKZSZGJV-SECBINFHSA-N	496.701	3.261	30	40	JGEB	
CC1(C)CC(=O)c2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc2C1	3264896	YBNAHMJURQPFHE-UHFFFAOYSA-N	485.591	3.369	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556803	FOPKQUUKZXRKQM-DWXRJYCRSA-N	462.477	3.270	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)CC1	9757822	WISPPTNHTMWBGO-NRFANRHFSA-N	458.971	3.379	30	40	JGEB	
CCOC(=O)[C@H](C#N)C(c1cc(Br)cc(Br)c1O)[C@H](C#N)C(=O)OCC	13575611	WGQYGTKKJRKZCG-ONXXMXGDSA-N	488.132	3.407	30	40	JGEB	
N#Cc1c2n(c(=O)n(CC(=O)N(Cc3ccc(Cl)cc3)C34CC5CC(CC(C5)C3)C4)c1=O)CCC2	14229208	HRLWSJXPSGMGSG-UHFFFAOYSA-N	493.007	3.479	30	40	JGEB	
CC(C)C(=O)N[C@@H](Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)C(Cl)(Cl)Cl	26967418	HEGJFKGZKMCAKQ-IREDWKLISA-N	455.791	3.140	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634985	YRHIUZGYTNKGEN-XWGOGYMWSA-N	499.383	3.269	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCN(C(=O)Nc2ccccc2)CC1	35336539	VEYZWMSSEIFSRZ-UHFFFAOYSA-N	469.567	3.040	30	40	JGEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)cc(Cl)c21	95479091	XBOZUURADGQJRY-QFIPXVFZSA-N	493.314	3.411	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	96335841	GVYXHCVXGVTVNG-OPAMFIHVSA-N	497.500	3.198	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1	102880301	QMLJGJYFKRFFPT-IAMBOQNYSA-N	462.550	3.333	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102883771	UXTLKAUJNBNMJF-ZHHPLPSFSA-N	498.576	3.485	30	40	JGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102897155	SJXFXWSBHPHEQM-HOGKFDNTSA-N	453.491	3.315	30	40	JGEB	
O=C(COc1ccc(/C=N\c2ccc(I)cc2)cc1)N1CCOCC1	409228773	DXGKKCAESHLFBF-BKUYFWCQSA-N	450.276	3.279	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8914105	KHGDXYSGINTPQY-HOGKFDNTSA-N	468.550	3.476	30	40	JGEB	
CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccccc1SCC#N)N1C(=O)c2ccccc2C1=O	9186297	WBVMSRKKFKYDIZ-IBGZPJMESA-N	465.531	3.495	30	40	JGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ncccn4)CC3)c(C)c2cc1Cl	9305970	XTZHUYCLYNRKFB-UHFFFAOYSA-N	468.941	3.391	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	13427498	UEUDWWLQRDCSSM-HSZRJFAPSA-N	450.535	3.223	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2OCC(=O)O)cc1OC	18198016	YYSYDGSLQAEMGC-IZHWHUGBSA-N	476.489	3.174	30	40	JGEB	
N#Cc1c(CCCNC(=O)COc2ccc(Br)cc2)nn(-c2ccc(F)cc2)c1N	31778841	VRCFBTGDOWCIPD-UHFFFAOYSA-N	472.318	3.356	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1	32507466	JVAUAXNGUNAKIB-PKBLUPHSSA-N	468.959	3.332	30	40	JGEB	
CC1(C)Cc2c(C#N)c(OCC(=O)Nc3cccc(Cl)c3)nc(N3CCOCC3)c2CO1	40287357	SYKXJTZUSIZAOW-UHFFFAOYSA-N	456.930	3.312	30	40	JGEB	
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC	50533086	WKSVIMJTFRUHJG-BYNJWEBRSA-N	471.517	3.006	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2ccc3c(c2)OCO3)c1	85412608	BRIBUURLWRRVIB-JOCHJYFZSA-N	450.491	3.098	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	225277192	OIIXSKDBWGBDAE-CYBMUJFWSA-N	460.990	3.025	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	2179153	XHYJXOYGHXMLLG-UHFFFAOYSA-N	456.351	3.314	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557524	ADXXYUMJXRCRDL-CHAGWJKLSA-N	476.529	3.146	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)n(-c2cccc(F)c2)c1C	9871217	PXLKXCUZFBMHIS-KRWDZBQOSA-N	455.519	3.001	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)CC2)cc1	12608356	XQDJQJNLIOXBQA-UHFFFAOYSA-N	498.552	3.214	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	17058269	NDDVMCCCTGYZGN-HSZRJFAPSA-N	450.535	3.384	30	40	JGEB	
CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(C#N)c5)c(=O)n4ccn3n2)cc1	67290774	MAFKKFSAKOGAPD-UHFFFAOYSA-N	481.516	3.500	30	40	JGEB	
C=C(C)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	96299599	GTAAQHYWQCKRKT-BLJFENDVSA-N	461.587	3.335	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1C	102495813	UCBPOQGUZXANSN-ASBZNUFUSA-N	473.957	3.445	30	40	JGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102897157	SJXFXWSBHPHEQM-MOBKVPTQSA-N	453.491	3.315	30	40	JGEB	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103406694	PYWKBQPXEZYRDD-KWBADKCTSA-N	482.299	3.377	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229013	LDERQBZTLFCJRA-PLTSZCKXSA-N	455.001	3.004	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)O	409303844	KATBUZPQGMNJNM-LBPRGKRZSA-N	474.311	3.464	30	40	JGEB	
COC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407555	UNPVZNDTRQGNIE-UKXMPADASA-N	481.730	3.184	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1	6193529	NLCOVAATYOKHMQ-AYWGPLOBSA-N	468.550	3.481	30	40	JGEB	
CCc1cc(Br)ccc1NC(=O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccccc1	9254147	KRGIGMUAYRTBLS-QGZVFWFLSA-N	468.351	3.496	30	40	JGEB	
C=CCNC(=O)NC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	11444703	JOGLQYJRBOKYTO-UHFFFAOYSA-N	497.935	3.398	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)[nH]c4sc(C(=O)O)c(C)c34)nnc12	13253643	ITRZUPOEQYAICW-UHFFFAOYSA-N	479.543	3.432	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2)n(Cc2ccc(F)cc2)c1C	32829763	KNCKLNIJPRSHKM-QGZVFWFLSA-N	476.508	3.464	30	40	JGEB	
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)[C@H](C)C1	59489860	NKISKKAEVSXVPX-LGIFARJTSA-N	471.539	3.197	30	40	JGEB	
COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1OC	100301607	NSRQBLDTVZEREK-KHPPLWFESA-N	470.507	3.112	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317496	QEHXGEIQUIVGPR-VCFAFQNUSA-N	488.587	3.122	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	102883720	PPMLLFUCLFEJSG-ZHHPLPSFSA-N	450.535	3.229	30	40	JGEB	
CCCN1C(=O)/C(=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21	409227175	SYWLAAVSBGZHGU-XHLNEMQHSA-N	462.602	3.449	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1	409353364	JSUMFIFHVQXLFX-UHFFFAOYSA-N	492.463	3.158	30	40	JGEB	
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c1CCC2	1433755	GRPMFEOVLFSTAJ-UHFFFAOYSA-N	451.957	3.035	30	40	JGEB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	5398943	WEKSHODAEVKCQU-OLKYXYMISA-N	486.532	3.277	30	40	JGEB	biogenic,in-vitro
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c1C	9271271	JNRYOZFKFYOUKA-NRFANRHFSA-N	453.539	3.338	30	40	JGEB	
COc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(Br)cc3)NC2=O)c1	9461643	MKGYNSWNESVQFA-XYHOIZSOSA-N	461.341	3.408	30	40	JGEB	
CCc1c(C)sc2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n(C[C@@H]3CCCO3)c(=O)c12	11772877	XRDCXBTVCVYADP-OYHNWAKOSA-N	460.625	3.408	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1OC	32502612	HHQBVOMVICYGMJ-FCKOFNPBSA-N	480.995	3.201	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccs1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	43732524	KRPQOPDMBHSFMP-UZFJHSOTSA-N	485.656	3.443	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1	102877840	WFMUYYCEMUDECE-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218185680	IWFVQXWWBOOCAM-IPJJNNNSSA-N	479.938	3.471	30	40	JGEB	
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1	409055155	WPSAKQJNAZCWCQ-RGEXLXHISA-N	481.526	3.490	30	40	JGEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OCC(=O)O	409068776	VLDPSDYFBBEDEM-UHFFFAOYSA-N	495.528	3.385	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1	409355358	CAQPURMREOFZAL-UHFFFAOYSA-N	461.390	3.380	30	40	JGEB	
C=CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409405220	NNCYHRDCQDCTKX-MGBSGCIJSA-N	478.286	3.006	30	40	JGEB	
O=C(NOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(OC(F)F)cc1	3206041	RCNSUPVFQDMMHF-UHFFFAOYSA-N	473.409	3.167	30	40	JGEB	
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	8883727	AAOBFHPJYIBQIQ-IBGZPJMESA-N	458.858	3.056	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9185417	OICCZNCLSXLPFS-QUPMIFSKSA-N	459.481	3.136	30	40	JGEB	
C#CCOc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1I	9263361	RACQWNPLRWXJHU-GZTJUZNOSA-N	458.280	3.074	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)n(C[C@@H]2CCCO2)c1C	9579206	QXMIKSFUCHORMV-FQEVSTJZSA-N	479.581	3.150	30	40	JGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9667388	WXQXXLJXENQNSF-UHFFFAOYSA-N	460.468	3.039	30	40	JGEB	
N#Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1	9714549	DTUJYFOMZLNPCT-UHFFFAOYSA-N	468.517	3.033	30	40	JGEB	
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12402181	YFHONTYDARXMER-LFVRLGFBSA-N	480.483	3.391	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC	14132878	NALBHZAAMIXTIV-XNTDXEJSSA-N	469.291	3.445	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191507	SRJLUZCWJSATMV-UHFFFAOYSA-N	483.525	3.005	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	102539339	YGRRIZDYBWXXMW-ZHHPLPSFSA-N	468.525	3.368	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3cn4c(n3)SCC4)C[C@H]1C)C2=O	604404591	FGGWEOLHPXBGKI-SPSFWMDKSA-N	489.981	3.298	30	40	JGEB	biogenic
Cc1cc(/C=N/NC(C)(C)C)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	3310408	GABJQXJIBWRXPY-NLRVBDNBSA-N	487.670	3.437	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557142	KPAYFNUZKCWNDG-VWLOTQADSA-N	452.482	3.270	30	40	JGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)Cn2c(=O)n(CCC)c3ccccc32)nc1C	30671494	QVVQWODOZGEYIM-UHFFFAOYSA-N	469.596	3.350	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507540	TWBGUYOKHVYKET-DULHLBTOSA-N	470.494	3.429	30	40	JGEB	
CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)nc(C(C)C)nc21	32738748	GPROFAGGJBGIKR-KRWDZBQOSA-N	494.621	3.451	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	33367195	WKKRNRBNEJUIBJ-UHFFFAOYSA-N	455.515	3.273	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318438	KCCPDNCDIBJZRM-RRQHQGNBSA-N	464.996	3.188	30	40	JGEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O	254556375	NMXALQYGUFIYGG-UHFFFAOYSA-N	499.365	3.341	30	40	JGEB	
COc1cc(OC)cc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)n[nH]2)c1	408582707	PFSPAGHXGFKRTH-UHFFFAOYSA-N	470.580	3.141	30	40	JGEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)OC	409081911	QYEYXHLLXNEOFS-AWQFTUOYSA-N	453.249	3.149	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccnc1	2656957	ALTPRHOKSYLZGE-UHFFFAOYSA-N	461.551	3.055	30	40	JGEB	
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(/N=C2/N[P@@](=O)(OCC)C(C)(C)N2C)O1	8665484	FDQZWPOMXYJWTC-PMERELPUSA-N	467.307	3.443	30	40	JGEB	
CCOc1cc(Br)c(CC(=O)OCC(=O)NC2(C#N)CCCC2)cc1OCC	18027187	SCUNBGSKNLVYQL-UHFFFAOYSA-N	453.333	3.285	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635388	IZMSXRCARWBMGF-YQBFYPLFSA-N	494.422	3.120	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2cccs2)CC1	36452468	VUJMZVCNDPIRNO-HNNXBMFYSA-N	478.665	3.284	30	40	JGEB	
C[C@H](O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	59485615	BUWAVRAWKGFIAX-ALBNTDBOSA-N	476.614	3.023	30	40	JGEB	
CC(C)Cn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306604	NTXASALWAFNKGD-VULFUBBASA-N	460.538	3.115	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)s1	102865477	QODLRNVEPYTFOA-WOOAAIBNSA-N	459.543	3.043	30	40	JGEB	
CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C/C(=C/O)C(=O)C=C12	118913840	WKLPTHVGGWUGJV-YWAYHHJBSA-N	458.551	3.397	30	40	JGEB	
COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409343188	CZIHKJAVLBAUMA-JTQLQIEISA-N	480.702	3.341	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)Nc3nc(C)cs3)C[C@H]1C)C2=O	604404040	IQUIUWUTMCTFLA-STFLBKPXSA-N	491.953	3.157	30	40	JGEB	biogenic
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1	9302196	NIBDPSBWELDLLP-JOCHJYFZSA-N	475.505	3.229	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O	9354007	UKOPTYBCQZJECC-HOGKFDNTSA-N	454.523	3.091	30	40	JGEB	
CN(CCOc1ccc(Br)cc1)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	16695833	CRNBUAXYDLVEBC-OAQYLSRUSA-N	457.328	3.056	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC	20219338	UAEITSMCKNXLER-XMMPIXPASA-N	496.560	3.395	30	40	JGEB	
CC(=O)N1CCC(C(=O)OCC(=O)N(CCC#N)c2ccccc2F)(c2ccccc2)CC1	20891518	YFHACEUZRPVBQV-UHFFFAOYSA-N	451.498	3.196	30	40	JGEB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(N/N=C(/C#N)C(=O)NCCc2ccccc2)c1	33499482	ZDGIJSJGUJAQDP-FAJYDZGRSA-N	491.573	3.455	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(OC)c1	34689749	XBVYXNVHQAINAQ-UHFFFAOYSA-N	469.542	3.315	30	40	JGEB	
COCCCn1/c(=N\C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919336	UOMYNQOOCOINBD-FAJYDZGRSA-N	455.518	3.224	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919108	UTEUPAXBGATIDW-LXOUKUOESA-N	482.577	3.293	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc12	409290046	QPYHNDIQVBJCAK-UHFFFAOYSA-N	465.307	3.367	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409405387	GVHWTWFYKQQHKP-WWLNLUSPSA-N	491.456	3.052	30	40	JGEB	
COc1ccc([C@H](CC(=O)NC2CCN(c3ncccc3C#N)CC2)c2oc(C)cc(=O)c2O)cc1	1547139622	WAESYVMZNBSDQO-QFIPXVFZSA-N	488.544	3.236	30	40	JGEB	biogenic
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2373000	SBELBQSHLHZVIG-LJQANCHMSA-N	465.941	3.407	30	40	JGEB	
CCOC(=O)[C@](C#N)(CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	5046569	ANTBCUXMEHZINS-KTHZDUCCSA-N	463.447	3.343	30	40	JGEB	
N#Cc1c(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)sc2c1CCC2	8747332	MXPQOEPBHLUXQE-FQEVSTJZSA-N	450.564	3.327	30	40	JGEB	
C/C(=N\Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	8872811	TYHUGJHDMDDYSS-VULFUBBASA-N	479.457	3.104	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8988031	HHAGIXMNHAUKNX-AYWGPLOBSA-N	468.525	3.368	30	40	JGEB	
COc1cc(C(=O)OCC(=O)Nc2cccc(C#N)c2)cc(CN2C(=O)c3ccccc3C2=O)c1OC	9389791	WULJSWBXVOLGJV-UHFFFAOYSA-N	499.479	3.167	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	13750205	XNCGIKFXHAMMFK-HSZRJFAPSA-N	462.502	3.352	30	40	JGEB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(C#N)c2)c1	16129027	DWGIHISBOUJMCO-UHFFFAOYSA-N	457.533	3.477	30	40	JGEB	
O=S1(=O)CC[C@H](NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1	26965091	SUUZGVWYDABMMS-KCDOPAPYSA-N	474.011	3.178	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	85412764	SKEUWMGUBBMTKC-PGRDOPGGSA-N	483.517	3.478	30	40	JGEB	
CCCCCCCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	95551096	QOESASVEAATKRS-UHFFFAOYSA-N	468.602	3.119	30	40	JGEB	
CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)sc2c1CCCC2	408533111	JKOOXCFHYFBTJO-UGQVUOCMSA-N	457.552	3.389	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	703016	GWTXJUUIARYKCQ-XMMPIXPASA-N	492.528	3.448	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O	1460866	HIMZSKCPZKZFHI-XFPJRNFQSA-N	465.502	3.358	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccncc1	3343190	ZFEQEIGYSXTNQV-UHFFFAOYSA-N	454.581	3.296	30	40	JGEB	
COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCCCc1[nH]nc(N)c1C#N	8725438	XISGEYLMJFOTNB-UHFFFAOYSA-N	455.522	3.147	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc([N+](=O)[O-])c1	8837865	VQILHUMYSIJNCL-IAMBOQNYSA-N	477.521	3.314	30	40	JGEB	
CCCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3ccccc3nc21	9223018	MSAKIGWWMDNDFY-SZXQPVLSSA-N	456.462	3.360	30	40	JGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9271352	MLBOBQDQHCIMBN-MOBKVPTQSA-N	454.523	3.131	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@]12C(=O)N(CC)c1ccccc12	9926779	TXIFPNXSCNIPEV-HPGBDJQBSA-N	488.540	3.464	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	13127812	XDNWGVDYMSVZCD-CTNGQTDRSA-N	451.475	3.239	30	40	JGEB	
COc1ccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)c(OC)c1	13609236	GHNGJASHJMKRAX-UHFFFAOYSA-N	477.609	3.418	30	40	JGEB	
CCOc1cc(/C=N/N=C(\N)c2nonc2N)cc(Br)c1OCc1ccc(C)cc1	13943599	CFWQZBVATWRHMW-YSURURNPSA-N	473.331	3.440	30	40	JGEB	
Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)o1	23989372	BFMVTGVDBXLEIJ-UHFFFAOYSA-N	490.545	3.078	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccccc1	101104084	PHQLTOXYABSMHE-XSAFGROZSA-N	451.367	3.364	30	40	JGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	102170108	RGKJJZFQHUXQCC-SBXHHDGASA-N	464.562	3.475	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	102885613	GFGFUZUEXLNXGS-SBXHHDGASA-N	480.561	3.325	30	40	JGEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	102962247	TZQDLUGBLUJWIA-TYGLDRHGSA-N	497.577	3.277	30	40	JGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1	408758064	GGQQJYRVDDCDQB-HZHRSRAPSA-N	474.560	3.392	30	40	JGEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(I)c1O	409058079	SIAVLEKTKDWKIS-GIJQJNRQSA-N	452.277	3.435	30	40	JGEB	
CCOC(=O)COc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC	409202278	QNDUNIODVKOZPI-ONUIUJJFSA-N	497.600	3.249	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O	409314881	HOPCTKWRUNUJBF-UHFFFAOYSA-N	489.282	3.365	30	40	JGEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1	19634859	LKDLYUKLKVASEP-XYJSHWMKSA-N	459.519	3.199	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cccnc1	20310589	DVYYZMKRVZLNBG-GOSISDBHSA-N	460.328	3.080	30	40	JGEB	
O=C(CCN(/N=C/c1cccc([N+](=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	27572091	UVPJZRNEKFRKMV-LFVJCYFKSA-N	483.550	3.219	30	40	JGEB	
Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CCc4c(C)[nH]c(=O)c(C#N)c4C)CC3)n2)cc1	32788683	ZNLJRVYDPJLVSL-IBGZPJMESA-N	474.565	3.060	30	40	JGEB	
N#Cc1ccc([C@H]2[C@@H](Oc3ccc(N4CCCC4=O)cc3)C(=O)N2CCCCN2CCOCC2)cc1	48235824	OOJSZWLJPDZVHI-RRPNLBNLSA-N	488.588	3.128	30	40	JGEB	
N#Cc1nc(CN2CCN(c3ccc(F)cc3)CC2)oc1N1CCN(c2ccc(F)cc2)CC1	72238624	LRCSDOQQPHIWKO-UHFFFAOYSA-N	464.520	3.473	30	40	JGEB	
Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc1	101112192	AOSUBGQDGMEBRP-FAJYDZGRSA-N	455.518	3.386	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1cccc(F)c1	409405892	PHKDXFCWQSHRCA-WDIJOQRFSA-N	477.492	3.383	30	40	JGEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	1560410245	YBPBOFRQCRWKEM-WHULPBCFSA-N	493.523	3.101	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1	1460869	MZAWYRBJJLNWCF-XOJPMGEXSA-N	469.534	3.500	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1C	8837344	QMZBSVAHVKPHKD-IBGZPJMESA-N	468.535	3.345	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c1	9007972	DSETWFAQDSHDDQ-HOGKFDNTSA-N	450.491	3.433	30	40	JGEB	
O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)N[C@@H](C(=O)O)c1ccccc1	12885168	NXWRDFUHUJTLPM-QJWUKVPRSA-N	473.437	3.352	30	40	JGEB	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1F	20219168	LTYYUCNIOYNYEI-NRFANRHFSA-N	471.529	3.477	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301291	VADSGZHIHURCBI-QPBJCBRQSA-N	473.620	3.213	30	40	JGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1	102742162	SWRCITOQSPBGMS-YDJIHCHBSA-N	452.898	3.452	30	40	JGEB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)C1	103288288	OHLXSUNGCLHRSI-HSALFYBXSA-N	485.698	3.338	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc(Br)c1O	408727293	YGDDPNAOGDDATN-MZEJQNAVSA-N	454.118	3.448	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1OC	409297330	KGGMKARPXHXCGO-UHFFFAOYSA-N	471.355	3.449	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1	409340713	ANGOQFSFXDXMAX-UHFFFAOYSA-N	467.551	3.142	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1	409363534	WLAZVQISAXBAGT-UHFFFAOYSA-N	467.551	3.142	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	9353812	KDLPFPNXWRKCBF-SBXHHDGASA-N	478.545	3.396	30	40	JGEB	
C=C(C)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	12363785	LJQKSAIRVJCXHL-XUTUTRJZSA-N	475.614	3.331	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32507715	VEZLXMOCRLVHOQ-JITNXMJGSA-N	480.995	3.201	30	40	JGEB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccc(OC)cc2)n2nnnc2N1	36618028	ZEPUCPAXLFVKSI-QGZVFWFLSA-N	460.277	3.313	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102735631	ZYDWDMCLUTWKKR-JBCNATCCSA-N	456.926	3.103	30	40	JGEB	
Cc1nc2nc3c(c4c(C#N)c(N5CCOCC5)nc([nH]1)c24)CC(=O)N3c1cccc(Cl)c1	3287194	STEGMXKMQNTDCW-UHFFFAOYSA-N	459.897	3.397	30	40	JGEB	
CCCCNc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9023356	MOCBJHVIDHVGRY-UHFFFAOYSA-N	472.567	3.165	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@]12C(=O)N(CC)c1ccccc12	9926778	TXIFPNXSCNIPEV-YMGMXPECSA-N	488.540	3.464	30	40	JGEB	
C=C(COC(C)=O)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	12364517	PFNURIKAZGDCKX-YSZBQJHXSA-N	452.459	3.247	30	40	JGEB	biogenic
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	13718544	FNMYNKLKDAUILC-QFIPXVFZSA-N	452.555	3.060	30	40	JGEB	
COc1ccccc1/C=N/N(CCOC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21	16228334	ZFELGWFCPAYECG-KOEQRZSOSA-N	463.515	3.337	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	32502943	RRSRTKGOMUVLCG-FCKOFNPBSA-N	480.995	3.201	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc(OC)c1OCC(=O)O	59248862	OORMCVLIEGWQGS-WOJGMQOQSA-N	464.474	3.170	30	40	JGEB	
CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CCN1CCOCC1	104359484	CKBQJFKIMWNHNW-MCMRFMRISA-N	482.606	3.378	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OC	409349987	VQFNHUHYFXKNOR-HNNXBMFYSA-N	451.479	3.052	30	40	JGEB	
COc1ccc(OC)c(/N=C2\SCCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1	3452443	JMTBSFMKQNTEPX-FCQUAONHSA-N	475.592	3.365	30	40	JGEB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	9050940	IZUWAJHMTQLRIL-UHFFFAOYSA-N	469.519	3.125	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	20328980	LETJFFNSOIBGHN-QHCPKHFHSA-N	465.550	3.054	30	40	JGEB	
Cc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@@H]1CCCO1	101087569	YDGMEKIARXIXAN-CGTUXERMSA-N	453.502	3.058	30	40	JGEB	
CCCCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919959	MEVZVWXYEKIWEF-MEFGMAGPSA-N	456.462	3.279	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)O	409303842	KATBUZPQGMNJNM-GFCCVEGCSA-N	474.311	3.464	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1	4766967	MZAWYRBJJLNWCF-VYALMSHHSA-N	469.534	3.500	30	40	JGEB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)ccc1C	9987165	YMMIDOBYDIGNGP-DEOSSOPVSA-N	471.579	3.422	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	19911364	HPWWRKBBEDCROG-HSZRJFAPSA-N	464.518	3.163	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	20309871	SBPNKFIEFWSXSY-JOCHJYFZSA-N	454.498	3.059	30	40	JGEB	
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc1	50552327	SIWQDJJTMBLJIU-UDLVZQBISA-N	483.528	3.148	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccs1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	106022162	KRPQOPDMBHSFMP-IRBZQWRBSA-N	485.656	3.443	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	409054905	WHAKHIKVNCZKMU-RGEXLXHISA-N	464.499	3.459	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCCN(C)C3CCCC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294375	QKJRGWRHRKSITB-GOSISDBHSA-N	482.658	3.292	30	40	JGEB	
COc1cc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(C)c(C)c3)S2)cc(OC)c1OC	1254832	LYWYNOUOONUUFB-OGBFJMLUSA-N	470.551	3.280	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	8817232	ZGHGRPMBQQNNGT-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br	9444977	KKUGAGVAHMRHJC-HYARGMPZSA-N	497.440	3.181	30	40	JGEB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c(C#N)c1C	33773274	KOYSZUPMBAMYTJ-UHFFFAOYSA-N	476.308	3.035	30	40	JGEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C)c(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1	67240875	DAHDDIMTSLHTOL-GGAORHGYSA-N	498.674	3.064	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	101104078	MWAMQRALJMWUQQ-IKXRYLQMSA-N	495.376	3.093	30	40	JGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)s1	102604427	GRMISORWWOQUKE-SELCWUDQSA-N	453.451	3.383	30	40	JGEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	102699844	KMNKUFPYOBCYAJ-CZHUJUOQSA-N	466.968	3.272	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccccc1C#N	107760987	XTPRHJUQCXGWOT-RGVLZGJSSA-N	457.442	3.401	30	40	JGEB	
Cc1cc(I)ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408741934	STVBEZFIZIDCAZ-DGURAOSJSA-N	463.300	3.366	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)cc1	2189687	MGQPVISLQQWJLU-FVIVVMBBSA-N	490.581	3.372	30	40	JGEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	9261619	PIYRCUVUUHLZNK-IIMOYHKFSA-N	456.476	3.479	30	40	JGEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@@]12C(=O)N(CC=C)c1ccccc12	9374584	CLZIVCXCCKILGU-VWLOTQADSA-N	452.507	3.004	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4cc3NC(=O)C3CC3)CC2)cc1	10227236	NIGHTXSRCWJEPP-UHFFFAOYSA-N	488.569	3.207	30	40	JGEB	
C=CCN(CC(=O)c1[nH]c(C)c(C(=O)OC)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1	14353011	NLGHKQNSIBLIDH-UHFFFAOYSA-N	458.458	3.497	30	40	JGEB	
CCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682187	ZXILXPXEEFNNMW-FPOVZHCZSA-N	462.296	3.130	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20171054	CGTZOZDMNISXHA-HSZRJFAPSA-N	484.524	3.231	30	40	JGEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1	49580961	DBHZRAICCXEAMC-AREMUKBSSA-N	486.597	3.461	30	40	JGEB	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1	72191875	XYONDGKKTURLAV-UHFFFAOYSA-N	472.596	3.458	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OC	100302588	YTNXODAIHFCHJH-XCNOTCRSSA-N	492.313	3.086	30	40	JGEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)o1	108139810	HAFGRIUZTJIIHO-ZSOIEALJSA-N	450.234	3.368	30	40	JGEB	
C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408769931	QSLSUAJVEOIESD-LJJBLSSYSA-N	487.606	3.448	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409218785	KSZICUPIRCIKLB-WOJGMQOQSA-N	471.872	3.421	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c2=O)c1	2217057	ZPJJXZXPJFZZEY-XYRMDKOISA-N	471.513	3.188	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CC[C@H](CC)C2	8690715	AYZGWEKAEBRZTO-HOCLYGCPSA-N	480.681	3.103	30	40	JGEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1	8824980	ZZDOROZXRMHLSB-UHFFFAOYSA-N	485.543	3.249	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1	8858322	LKJKDEWEOLVCRW-XMMPIXPASA-N	496.560	3.013	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cc2ccccc2o1	8893290	RICGUXKBLIVMDV-QFIPXVFZSA-N	450.466	3.482	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)s1	9274178	IQNPOCVRUFVXKO-SFHVURJKSA-N	461.971	3.324	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557171	DGOOXNOXJPVHSP-AREMUKBSSA-N	464.493	3.436	30	40	JGEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc21	9671637	JUJYLGYGWQQJPO-VAWYXSNFSA-N	462.575	3.242	30	40	JGEB	
C=CCNc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)s1	11393101	RMRLQYGXSFTMIZ-UHFFFAOYSA-N	480.641	3.118	30	40	JGEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c1C1CC1	18129767	ZFGNNQOMGQSTRI-HNNXBMFYSA-N	468.336	3.471	30	40	JGEB	
CCCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1	27794796	PFOSUSJNQWGXLV-UHFFFAOYSA-N	469.386	3.487	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1OC	32507503	PCWQUWZOMQYVMQ-XIRWQIPHSA-N	498.985	3.340	30	40	JGEB	
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1	32876584	MOTOWUUPZTXNTG-UHFFFAOYSA-N	496.637	3.049	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316216	ZSHQJDXTVNHMSX-OAVRJRIGSA-N	450.969	3.193	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102864232	VMBSUNSNFBTFOX-ZHHPLPSFSA-N	450.535	3.148	30	40	JGEB	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O	118918631	ZNZHLTOTLDWWGW-VYJRDBLKSA-N	490.641	3.271	30	40	JGEB	
C=C(C)Cn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	9046384	CQLSSOSZQPDIRG-VULFUBBASA-N	458.522	3.035	30	40	JGEB	
COc1ccc(C(=O)[C@@H]2/C(=N/N)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	32593336	XGBLNFNXYJCJJJ-KXRHKGOUSA-N	459.502	3.307	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	102861494	SGYQIEPNDIMDHI-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)s1	222815073	VFVVNAGWXYTZII-UHFFFAOYSA-N	456.590	3.136	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C(=O)NC1=S	408902934	SLAGDZRBBIXALT-MHWRWJLKSA-N	473.913	3.309	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(N)=O)c1	1531249399	CRRHDXHQZGXSJP-DDFZXGMKSA-N	457.328	3.419	30	40	JGEB	
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1	720555	XQVRCRYOVZTNII-FQEVSTJZSA-N	467.547	3.389	30	40	JGEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	9263169	YXJVOJYNKUWDPV-HNNXBMFYSA-N	476.562	3.493	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Nc2ccccc2C#N)c1	9540037	XLVONIZYDYGTTH-UHFFFAOYSA-N	457.556	3.069	30	40	JGEB	
N#C/C(=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)cs1	15906470	NYXBYQDWOGLVHA-NCELDCMTSA-N	453.549	3.171	30	40	JGEB	
N#CCN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	16545868	UHGLTUYIIRFKON-UHFFFAOYSA-N	476.404	3.438	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	19911360	HPWWRKBBEDCROG-QHCPKHFHSA-N	464.518	3.163	30	40	JGEB	
COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1	31936788	BZCGJBDSLJHTCO-BYNJWEBRSA-N	465.469	3.220	30	40	JGEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c1	8790223	CLLAWAZVBYEKMJ-UTYYKHSJSA-N	487.530	3.021	30	40	JGEB	biogenic
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	8896939	OVPUXIKEGQVZDD-QHCPKHFHSA-N	498.963	3.412	30	40	JGEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)N[C@@H](C)c2ccccc2)CC1	9031486	ZZOCKGGUEJKKRL-ICSRJNTNSA-N	472.549	3.393	30	40	JGEB	
Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccccc1	13305574	DCQGGUGPHJXAOY-UHFFFAOYSA-N	456.456	3.443	30	40	JGEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccncc3)c2)c1	20159669	YJNOCHZVLQHERE-MFKUBSTISA-N	454.508	3.054	30	40	JGEB	
C#CCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC	20763132	CSXJICXUHDEOKP-CIAFOILYSA-N	450.276	3.444	30	40	JGEB	
COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C#N)cc4)c3=O)n2)cc1OC	23125877	FRIHTJBOYYNRKP-UHFFFAOYSA-N	457.446	3.093	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2	29487517	LFHOWXMVWFZSKV-UHFFFAOYSA-N	471.000	3.398	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102486713	SBMSFAXVPVECGG-JBCNATCCSA-N	455.507	3.479	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1	408852012	PKSUEIRSDQWQBE-QFVBLGFASA-N	476.554	3.069	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1OC	9042706	NQCFJOOLXISKSZ-JOCHJYFZSA-N	478.549	3.108	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1C	9186588	PKSNCBYVSSPMFM-FQEVSTJZSA-N	457.502	3.087	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	12621477	NTTBKFVIIBWXRJ-PGICLHPDSA-N	456.593	3.004	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	17180558	QNRATWNBNFUAQD-JOCHJYFZSA-N	454.523	3.161	30	40	JGEB	biogenic
C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	72191607	KFHUSBSIGTVSLI-OAHLLOKOSA-N	452.540	3.090	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O	102009578	HIMZSKCPZKZFHI-YIILKADPSA-N	465.502	3.358	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1	224689002	RIPNZZDAMVNYHW-KRWDZBQOSA-N	474.589	3.411	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408532626	IPUCLYGCOOKBCS-CYBMUJFWSA-N	450.329	3.224	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc(Br)c1OCC#N	408985021	KKJBLRFKORFHHD-OQLLNIDSSA-N	486.347	3.500	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1	409301620	CVZJIRFLUYMDRG-UHFFFAOYSA-N	456.256	3.414	30	40	JGEB	
COC(=O)[C@H]1C/C(=N/OCc2cccc(C(F)(F)F)c2)CN1S(=O)(=O)c1cccs1	1388424	TZYBVGSIZZOUTO-YZLQOSHFSA-N	462.471	3.276	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2277018	FLCBPPBQFCRMSA-CNSVBDKNSA-N	482.583	3.043	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2C1=O	3527910	XLOLSUFOTFBVIQ-LLVKDONJSA-N	457.826	3.214	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	9008370	ODMMCMVBVPTEOP-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)NC)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1	9846408	PVDKAYVZZMPNJA-ZLWNKQBNSA-N	485.562	3.148	30	40	JGEB	
COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1	18941188	NDDUVGBYSUTDKZ-HYARGMPZSA-N	458.565	3.286	30	40	JGEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCc4ccccc4)CC3)nc(-c3ccco3)c2CO1	20648548	HJNOYHDJMBEBLT-UHFFFAOYSA-N	499.571	3.030	30	40	JGEB	
C[C@@H](NC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccc2c(c1)OCO2	24348022	IKISLOCMHIONEK-CQSZACIVSA-N	475.530	3.486	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	85907259	ZLCYIEHMEHJOFC-ZSTFAICOSA-N	474.598	3.089	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1OC	101313060	CHWHMZTXVISXSY-OWGFFVCZSA-N	474.604	3.165	30	40	JGEB	
COC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408743648	WNCOGNFADGHRDK-SBUZPKSBSA-N	460.309	3.002	30	40	JGEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC	408837986	QDXMLQLWJDYTPW-YBFXNURJSA-N	470.301	3.243	30	40	JGEB	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@@H]1[C@H](C#N)C(=O)OCC	1082656	HQAYJNIDSLXRNC-CMPLNLGQSA-N	488.132	3.124	30	40	JGEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9427446	PBFFGNIURUXACM-OALUTQOASA-N	475.549	3.150	30	40	JGEB	
COc1ccc2c(c1)c(CC(=O)OCC(=O)NCCC#N)c(C)n2C(=O)c1ccc(Cl)cc1	9639814	WPAJOUFZLSTDNC-UHFFFAOYSA-N	467.909	3.416	30	40	JGEB	
CCOc1cc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	16741046	BOZDIVQKCYPLJO-KBNLPLALSA-N	491.429	3.258	30	40	JGEB	
C=CCn1c(=S)sc2c(=O)n(CC3=C(C(=O)OCC)[C@@H](c4cccs4)NC(=O)N3)cnc21	25066219	QAKQQJYNJIHPAL-CQSZACIVSA-N	489.604	3.108	30	40	JGEB	
COc1cccc(C(=O)[C@H]2[C@@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	33821875	YFJZSOYNYPSQLN-UDFVPUEDSA-N	450.498	3.336	30	40	JGEB	
COc1ccc(S(=O)(=O)/N=C2/C=C(Br)C(=O)c3ccccc32)cc1[N+](=O)[O-]	100867834	UEWNBLOXGJPRAP-RGEXLXHISA-N	451.254	3.257	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	101287462	KVPALIIGRYDMSC-ZHHPLPSFSA-N	466.509	3.144	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1	102932442	RGHJXEPUFOXCIQ-KZVIGXRYSA-N	450.535	3.479	30	40	JGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1Br	408936427	GHIVWZFIUOIAIP-XNTDXEJSSA-N	471.263	3.379	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409302973	GCQCWAHNPCEALD-LLVKDONJSA-N	489.282	3.364	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(OC)c3)n(-c3ccccc3)c2=O)c1	2395334	SLKCOWPPHGQARZ-AATFJMSOSA-N	483.549	3.058	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	8743914	ZULUCTJJWVFEGX-HSZRJFAPSA-N	465.550	3.169	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1OC	8837238	OAHCAMUQWUQXNT-MOBKVPTQSA-N	450.491	3.433	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1	8895117	UUGFVPPWVWLWPT-QFIPXVFZSA-N	454.498	3.135	30	40	JGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2)OCO3)C1	8964483	JNIQKAMZVVFCTH-JXMROGBWSA-N	454.499	3.004	30	40	JGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9271395	LLLCWMHWZMWNJB-AYWGPLOBSA-N	450.535	3.229	30	40	JGEB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	12589960	XNXCJPRLHKOABS-MRXNPFEDSA-N	489.619	3.316	30	40	JGEB	
C=CCOc1ccccc1CN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc2c(c1)OCCO2	12689310	LNZXVKOJFVCMGH-UHFFFAOYSA-N	491.544	3.420	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1OC	20193054	FZQFFFWBBNAQHM-JOCHJYFZSA-N	482.533	3.005	30	40	JGEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)OCC=C)/C(=N\O)C[C@]1(C)O	36040198	QWGGBHGFMADIOT-HUAIJDMLSA-N	466.328	3.208	30	40	JGEB	
CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	409275994	NSEBYHRRHPGEML-UHFFFAOYSA-N	474.311	3.300	30	40	JGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1)S(C)(=O)=O	9526210	OOUWEELQTDYOSX-UHFFFAOYSA-N	464.547	3.216	30	40	JGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3sc4c(c3C#N)CCCC4)S2)cc1	16945072	QPNOTQLVYUCXCR-AMAFCZHPSA-N	467.576	3.457	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(N(C)C)cc1	20569661	ZJRYYEYHYBXSAF-HNKPZJSLSA-N	484.593	3.334	30	40	JGEB	
C=CCn1c(Cc2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)n2)n[nH]c1=S	26095417	VQZVTUJZLORDDE-UHFFFAOYSA-N	492.652	3.050	30	40	JGEB	
C[C@H]1C/C=C\[C@@H]2[C@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]32OC(=O)O/C=C\[C@@](C)(O)C1=O	100006447	LAJXCUNOQSHRJO-GERQPIDHSA-N	495.572	3.089	30	40	JGEB	in-vitro
Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)n2C	100819161	OXEDZASZIHIPOF-WNAAXNPUSA-N	481.603	3.416	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102880972	FNGFQSLXNNZNJJ-MRJHHRETSA-N	451.479	3.395	30	40	JGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3Br)cc2)C1	409138352	ALRQZUXVUVXNIE-INIZCTEOSA-N	486.366	3.430	30	40	JGEB	
O=C(O)c1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])c1	409405039	FZAPCUDNZCKLJW-SNHGZMDHSA-N	461.430	3.013	30	40	JGEB	
N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1	3328761	KNVRVHYJENYKHG-UHFFFAOYSA-N	461.613	3.477	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	8859287	RLRDPFQTJQIMGF-QFIPXVFZSA-N	452.507	3.063	30	40	JGEB	
CN(C)c1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Br)cc3)S2)cc1	9088351	ACRUGPCFMDLAKU-ORWNMUSCSA-N	474.384	3.465	30	40	JGEB	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCc2ccccc2C1	9263680	PXPXGHDMNKIEHL-UHFFFAOYSA-N	465.554	3.461	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9271642	GGTSVKJMHOWQPU-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	9460751	DDSJLAXCJCHABQ-MOBKVPTQSA-N	451.523	3.006	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	9672823	CJRAROXHSWAHEL-XOJPMGEXSA-N	485.533	3.187	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)c3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11907335	QBRMKSUVSIOHEG-FFHZKXIASA-N	473.620	3.457	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc(Cl)c1Cl	12555201	NTSLGIZKFBLVGW-RGVLZGJSSA-N	459.311	3.369	30	40	JGEB	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1	16216106	NZKJBYOKCAJWGI-OUKQBFOZSA-N	470.507	3.112	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1	20219724	RBLALUABROLTOK-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](C)Sc2cc(C)c(C#N)c3nc4ccccc4n23)CC1	32933197	CERKCXJEJIVNNQ-MRXNPFEDSA-N	485.635	3.079	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1	39546192	QDNJYCJPAWCYLW-HXUWFJFHSA-N	490.633	3.396	30	40	JGEB	
O=C1CSC(N/N=C2\S[C@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	102845014	QPOOAEYGVPNFGD-GUYLDNPGSA-N	462.940	3.140	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(OC)cc1	408600271	XXVAMIVNDMKJHY-UHFFFAOYSA-N	464.551	3.061	30	40	JGEB	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(C#N)cc1	408947261	BMQFSBIXESVAQO-KEBDBYFISA-N	454.442	3.361	30	40	JGEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C#N)[C@@H]1c1ccccc1Cl	2271131	KJHQUFHVVHHGSF-LOHYDARVSA-N	498.391	3.207	30	40	JGEB	
O=C1NC(=S)N=C(O)/C1=N\Nc1c(Br)cc(Br)cc1Br	3083602	YVZPOUCDDTWEPO-UHFFFAOYSA-N	484.955	3.113	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	4764094	KFQROEKXKTVJNZ-JBZDTAIVSA-N	457.523	3.356	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc1	9126979	UAOADLKMQPIFGW-UHFFFAOYSA-N	450.611	3.265	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556785	JXUMFTYMOZGGTC-DWXRJYCRSA-N	464.493	3.494	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	14257359	YJDQDAVOEYEDRL-GOOXQAOHSA-N	490.581	3.372	30	40	JGEB	
COc1ccc(Cc2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCN(C)CC3)n2)cc1OC	20528752	INJQMQHMFDZLCT-UHFFFAOYSA-N	494.539	3.446	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1	33533856	BVRCZCHODVIVBJ-UHFFFAOYSA-N	451.552	3.176	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313525	MLLXWALCTAZAFZ-NXLSWJSLSA-N	478.545	3.014	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1	102492937	QINUCLNMZYMVRY-SBXHHDGASA-N	490.535	3.074	30	40	JGEB	
COC(=O)c1ccc(CNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)o1	604404361	CTPCEMKKDJNCTG-BGJPBQGDSA-N	475.881	3.333	30	40	JGEB	biogenic
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9273318	SWSURCMZTJEEPW-SBXHHDGASA-N	464.562	3.402	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	9672824	CJRAROXHSWAHEL-ZTHZXAOBSA-N	485.533	3.187	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c(OC)c1	12943932	FVBBPHRNPDVHDI-JOCHJYFZSA-N	497.617	3.428	30	40	JGEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)nc(-c2ccco2)c2c1CCCC2	20591799	FZOWWGFAPFGMHW-UHFFFAOYSA-N	469.545	3.057	30	40	JGEB	
COC(=O)c1ccccc1NC(=O)C(=O)[C@H](C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	25574649	PCLBRCVOOXSVHC-HNNXBMFYSA-N	450.432	3.320	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1	102502694	OOWRDZAKYPFMJG-SBXHHDGASA-N	490.560	3.181	30	40	JGEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21	2644671	UGVAQTLRAADRDN-UHFFFAOYSA-N	453.499	3.260	30	40	JGEB	
Cc1cccc(C)c1-n1nnnc1SCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	9253766	VSRGMGLMLYSGAX-UHFFFAOYSA-N	450.524	3.089	30	40	JGEB	
CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)CC1=O	12541941	QCDZVQXJZYTEQE-GOSISDBHSA-N	498.605	3.328	30	40	JGEB	
C=CCOc1c(Br)cc(CN2CCN(CC(=O)NC(C)(C)C)CC2)cc1OCC	22918869	NVDVVNFRLKKYRI-UHFFFAOYSA-N	468.436	3.445	30	40	JGEB	
CCCCc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	23936153	UUSSUAGSWQSBHA-UHFFFAOYSA-N	453.568	3.488	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc1OC	25251864	QXCGRLBTGUTXOK-UHFFFAOYSA-N	491.573	3.196	30	40	JGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639566	IAQQLBBZFVCEJY-GGNAOWBESA-N	478.377	3.083	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102729217	XCGSSANRQXPABL-AYWGPLOBSA-N	450.535	3.148	30	40	JGEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccccc1	409407133	LBDYDFADRJEYDO-MFRYECHYSA-N	494.891	3.407	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC	4767414	UGLSUCKRRFVCHF-CYFNAFFESA-N	457.523	3.268	30	40	JGEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	8920055	FJBYVNDGVSSGER-SBXHHDGASA-N	464.562	3.320	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	9281133	IVKPBUNCZJZILD-XMMPIXPASA-N	496.560	3.100	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1F	9557137	XPBWBVWJNOABPB-LMKMVOKYSA-N	450.466	3.022	30	40	JGEB	
COc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc(OC)c1OC	13810789	CJXGAQCKSJGKIQ-BYNJWEBRSA-N	487.516	3.177	30	40	JGEB	
COc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	19855783	VQPSCDFROUPDFW-BUVRLJJBSA-N	453.520	3.334	30	40	JGEB	
C/C(O)=N/S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C)c4)C3=O)o2)cc1	32099629	AHZGYKKAOYBCEA-MOSHPQCFSA-N	465.487	3.382	30	40	JGEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F	2376860	TUGUXQNVLOXFJW-FKIZINRSSA-N	456.486	3.443	30	40	JGEB	
O=C(COC(=O)c1cc2c(s1)CCC2)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9119562	BGASHBRBTIWFTN-UHFFFAOYSA-N	475.592	3.283	30	40	JGEB	
CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9793651	YAZWZFDGZNLNKP-INIZCTEOSA-N	499.618	3.068	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	16805769	FWHYIAOPKPZYQL-OAQYLSRUSA-N	451.475	3.263	30	40	JGEB	
N#Cc1c(CCCNc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)n[nH]c1N	22089612	GULXMXVTRGNGET-UHFFFAOYSA-N	480.623	3.474	30	40	JGEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1	36353085	FDGSJWGECAOZPR-HXUWFJFHSA-N	464.360	3.198	30	40	JGEB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(CC#N)cc3)Oc3ccccc32)cc1	64986299	JJIONJXBICSUKY-QHCPKHFHSA-N	463.515	3.356	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304507	IWTOIHSVMBKWSR-DGJSXLQFSA-N	480.995	3.201	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(OC(C)C)c1	102750928	XJNSBOWNXURNBK-MOBKVPTQSA-N	454.571	3.198	30	40	JGEB	
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	253500611	DBRXOUCRJQVYJQ-GNWFSTFNSA-N	470.606	3.353	30	40	JGEB	biogenic,in-vitro
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409208494	GIOGOHMAYIDDAA-KGENOOAVSA-N	477.492	3.496	30	40	JGEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	2247695	NOUVOUGXVPLSPV-RPPGKUMJSA-N	497.353	3.283	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(=O)n(Cc4ccccc4)n3)c2C#N)C1	3358809	LGEGUVLGHWZPSE-HNNXBMFYSA-N	462.531	3.145	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc(OC)ccc2OC)cc1	8817316	PVDAWCNWKZRJRK-XMSQKQJNSA-N	453.491	3.470	30	40	JGEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9122848	BZOVKCIBFKNIRI-ZHHPLPSFSA-N	468.525	3.367	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1C	17180404	SPPSSWPOSOPSTM-NRFANRHFSA-N	456.564	3.366	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccco1	18201344	ISGUKIXJDXKGJT-ZDUSSCGKSA-N	455.496	3.008	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccco1	20219359	WGWMLCXLDFMRQL-FQEVSTJZSA-N	457.527	3.321	30	40	JGEB	
CN(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	22575010	FLEYQDSSVIXUCK-DEOSSOPVSA-N	475.545	3.409	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32507283	MMIRCLGYRSOJOO-ZKACAFABSA-N	456.923	3.462	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32507482	OBBVGEPFUJGKLY-XWFMMPOZSA-N	456.923	3.462	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	34857051	WSKWSQUJRUZILU-QFBILLFUSA-N	457.600	3.190	30	40	JGEB	
CCC(=O)N1CCN(CC/N=C/c2c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c2O)CC1	96786322	HGTTWOXJLDCATN-NLRVBDNBSA-N	476.537	3.126	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	409337294	TWMUQFGNKBCHDZ-MGSPXPDISA-N	490.581	3.241	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-n3cnnn3)C[C@H]1C)C2=O	604404261	MGOSEJHBJOQNGY-SPSFWMDKSA-N	481.896	3.252	30	40	JGEB	biogenic
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1	8438681	HLCSNPFIKQMTSX-GOSISDBHSA-N	464.287	3.175	30	40	JGEB	
NC(N)=NS(=O)(=O)c1ccc(N/C=C\C(=O)c2cnc(-c3ccc(Cl)cc3)s2)cc1	43783163	QSLDQGRTPYDPMR-KTKRTIGZSA-N	461.956	3.234	30	40	JGEB	
O=C(CN1CCn2cccc2[C@H]1c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	84525740	SIGKXXCZMHUXTN-RUZDIDTESA-N	477.590	3.002	30	40	JGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1c(F)cccc1Cl)n2CCCc1ccccc1	96306608	FBINDBAMPXIPKC-DHRITJCHSA-N	454.893	3.295	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102487327	WINTZLVORRSWAM-XTNNDJGYSA-N	478.545	3.170	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)s1	102534943	ARQDDDMNQRBMEC-GHNGSUTGSA-N	461.971	3.167	30	40	JGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)=O	408752484	AWNRDBVHZIGAJQ-RGVLZGJSSA-N	455.330	3.394	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	409072459	CFAWHGRGZAKQJP-XDHOZWIPSA-N	461.430	3.010	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2	409406586	KLOTWYQUELLUFQ-BSWISCRUSA-N	476.485	3.153	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	8818092	YETBJXNJYDQRCC-NHFXJNLRSA-N	471.897	3.002	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c1C	9333920	JXGQSSFLBWLUOA-FQEVSTJZSA-N	457.502	3.087	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCN(CC)CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3	23077352	SKASPNOPTFQEMR-HOTGVXAUSA-N	460.669	3.414	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1	32507468	JVAUAXNGUNAKIB-OLRZEJHZSA-N	468.959	3.332	30	40	JGEB	
CCCCN1C(=O)C[C@@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)[C@H]1c1ccc(OC)cc1	32908463	LAMPQOWMJJJMAU-RCZVLFRGSA-N	461.566	3.000	30	40	JGEB	
C=C(C)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	96299598	GTAAQHYWQCKRKT-XSWHYFMGSA-N	461.587	3.335	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1	101072288	QBXQFLOMINANAF-LFVOPCPISA-N	475.339	3.186	30	40	JGEB	
COc1c(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	408721352	PUYZRICZIBOECR-UFFVCSGVSA-N	471.409	3.091	30	40	JGEB	
N#CCc1ccc([C@H](C#N)/C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=N/NC(N)=S)cc1	5811471	OUZVIHFOWTXPSP-GNOYWZPDSA-N	463.523	3.266	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Br)cc2)cc1	9459130	XEIRRBJVFCBFAA-HXUWFJFHSA-N	490.350	3.435	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557199	YWUVKJKHZYSDGP-MYUZEXMDSA-N	476.529	3.282	30	40	JGEB	
Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	12273839	AKISZUHEAZIOKR-UMIMOJHWSA-N	482.521	3.257	30	40	JGEB	
Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c2c1C	12601330	RQJFRNVQCAMOGO-UHFFFAOYSA-N	496.662	3.287	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	12627899	ARPNOVLKMRTMRU-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837284	ASYSBCLHINLHQD-BVZFJXPGSA-N	492.572	3.319	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639138	AZOSFQBVSQGTDY-ZWTLYLSISA-N	454.932	3.160	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	35877291	BPKRQVIVOCMHJV-XFPJRNFQSA-N	489.590	3.310	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102603596	BDYHSYJPPJXOJA-WOOAAIBNSA-N	493.497	3.031	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	223527779	WLWBYNFPZZHFMY-ZDUSSCGKSA-N	471.586	3.216	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1C	8838263	LMSDDSHTCLUVLF-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
C=C(C)CSc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)s1	12987219	YKUTYMUXLAIBRU-UHFFFAOYSA-N	498.721	3.448	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1	96022827	LAAHCSWTTAMXPP-VXLYETTFSA-N	475.395	3.292	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OC	100302583	YTNXODAIHFCHJH-DIGPVGIMSA-N	492.313	3.086	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C	102534759	GRGINWDIPOIWRZ-WENBPLFZSA-N	459.930	3.055	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102886491	IBAIFRTWNLPPIE-YJBPAFNHSA-N	492.572	3.163	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1OC	408728180	IUCGJMVPLFESSQ-CEVDWGBKSA-N	492.313	3.230	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409304403	LEBQPIUVUXTHTO-JTQLQIEISA-N	475.255	3.110	30	40	JGEB	
O=C(O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)O)C(F)(F)F)C(F)(F)F	1848350209	PRGULHYRXKBQII-QWWZWVQMSA-N	472.081	3.466	30	40	JGEB	
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1Cl	9255397	IVEYPHKJNHDHCX-UHFFFAOYSA-N	488.997	3.475	30	40	JGEB	
CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)C[N+](C)(CC(=O)OC)CC3)cc1OC	9299943	XZJFUHGPHLJXLY-VQHVLOKHSA-N	498.552	3.403	30	40	JGEB	
CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCO2	12766638	XSHWZGNOAGMNAX-XMMPIXPASA-N	483.590	3.244	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1F	20219170	LTYYUCNIOYNYEI-OAQYLSRUSA-N	471.529	3.477	30	40	JGEB	
C=CCn1c(Cc2csc(NC(=O)[C@H](C)NS(=O)(=O)/C=C/c3ccccc3)n2)n[nH]c1=S	32787060	JMUURYBTMSELFP-MARXPDLDSA-N	490.636	3.091	30	40	JGEB	
C[C@]12C=C/C(=N/OCC(=O)ON3C(=O)CCC3=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	70672816	IREBKXOFZMQZNO-FETWDGRWSA-N	470.566	3.456	30	40	JGEB	biogenic
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318733	OLXXKRDPYWYTBY-QNWGQDPCSA-N	466.968	3.029	30	40	JGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409193081	BKHMOYDQYJAQCJ-MTJSOVHGSA-N	480.498	3.153	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1	2189299	LSADHLJITTUMEC-FQWPPLDYSA-N	473.554	3.009	30	40	JGEB	
N#Cc1cc(I)cc(I)c1I	4014189	BARRBQRSRIDPOK-UHFFFAOYSA-N	480.812	3.372	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)c1C	9282179	RCLUUSTUIWDLMZ-QFIPXVFZSA-N	492.532	3.292	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556888	XBXFEQWJAOJQTL-MHZLTWQESA-N	476.529	3.387	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	13506281	PKDIUDZTSLXHFH-JOCHJYFZSA-N	455.580	3.301	30	40	JGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1	20759191	OLWPZJKTUYZNGO-UHFFFAOYSA-N	461.562	3.381	30	40	JGEB	biogenic
Cc1ncc(CO)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1O	25388372	PCUVDBISTCLDSF-AUEPDCJTSA-N	491.913	3.396	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	34092359	SWFOVHMSLSXJMD-ORPRQENYSA-N	457.523	3.270	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)cc1OC	96335851	MBVYQVLSNZXCBF-OPAMFIHVSA-N	467.474	3.190	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC	102711687	CNUKQGVHBBQRDA-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)s1	102935078	YYRFBVXKKYALDP-GHNGSUTGSA-N	461.971	3.167	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc(Br)cc1	1255501	HNHNPZVHCRSIBZ-FQEVSTJZSA-N	487.350	3.065	30	40	JGEB	
C[C@@H](OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)C(=O)NCc1ccc2c(c1)OCO2	2643888	SJIHAFXWFLJDBU-MMQHEFTJSA-N	464.396	3.334	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1	8996797	JWNRBMJBXHCRLQ-WOOAAIBNSA-N	459.340	3.441	30	40	JGEB	
CCCC[n+]1ccn(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	13635389	ZARDQFVCGYZNMP-UHFFFAOYSA-O	470.958	3.455	30	40	JGEB	
N#CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	14129747	KFVSBLNVHTWMCG-QFIPXVFZSA-N	477.542	3.052	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	17719678	IZXLCYMACJSUJK-COPMAWBXSA-N	473.576	3.207	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102486924	FACPATDWNIBCQS-MRJHHRETSA-N	453.495	3.367	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1	409347481	PXKCMPHTHJBOEB-HNNXBMFYSA-N	465.535	3.384	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3c(C)[nH]c(C)c3C(=O)OCC)nnc12	3292044	ATIXFNGYGLVPCE-UHFFFAOYSA-N	465.535	3.327	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859940	HBWUKSBFPCFWOX-QHCPKHFHSA-N	466.534	3.453	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)s1	8892868	LDOVNKLTISPINO-LJQANCHMSA-N	459.543	3.200	30	40	JGEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1	9539764	VQTSDJHLOHGTBI-UHFFFAOYSA-N	495.605	3.275	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1	12421005	HVTQDHVGKIWGDF-UHFFFAOYSA-N	471.970	3.444	30	40	JGEB	
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	15904569	PEOMRVWUJLTJIJ-UHFFFAOYSA-N	495.605	3.293	30	40	JGEB	
CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C#N)c1C	16682985	ADSAOFWCPHDQQS-ZROIWOOFSA-N	458.883	3.337	30	40	JGEB	
COc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nc3ccccc32)cc1	25180835	YDWVCWUJUGTJEG-UHFFFAOYSA-N	487.585	3.412	30	40	JGEB	
Cc1ccc(C(=O)C[C@H]2S/C(=N/NC3=NC(=O)CS3)N(Cc3ccco3)C2=O)cc1C	32509104	QNYKZSYHAFCYMY-LWYOUWALSA-N	456.549	3.103	30	40	JGEB	
COc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1Oc1nc(Cl)ncc1F	33525255	ZNTSOGCSHKRWFG-WMDMUMDLSA-N	477.859	3.282	30	40	JGEB	
O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F	95537646	POJOTJRIJQZXPG-UHFFFAOYSA-N	478.180	3.323	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100918756	LYOWQIKNJFPZGW-QAYQYMSWSA-N	461.540	3.338	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302701	GPLPJGVHGGDULY-LPDJZZSPSA-N	450.626	3.305	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1OC	101309458	LSZWQGVBWSRMRM-OWGFFVCZSA-N	474.604	3.165	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)o1	102609834	ARBHAHDGRDGWPH-HOGKFDNTSA-N	472.513	3.268	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCCn3nc(C)cc3C)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585293229	DPLLGBVUIRPKPN-LJQANCHMSA-N	493.641	3.322	30	40	JGEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4ccc(CO)cc4)cs3)n2)C1	585294358	QGMILPUIPFSAFT-IBGZPJMESA-N	462.579	3.407	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)oc12	9662837	RZSDWWKLKHYVRI-QFIPXVFZSA-N	478.501	3.058	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(OC(C)C)c1	13719614	UOIMEWZENAJJAC-QFIPXVFZSA-N	454.571	3.354	30	40	JGEB	
CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16742210	LUNVBVLFEQIDPT-HSZRJFAPSA-N	499.633	3.029	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cc(Cl)ccc1O	20309205	UVIHLASXKCBCPP-FQEVSTJZSA-N	460.889	3.095	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(F)cc2)cc1	22802041	ZACGBXJDLGEHLO-HSZRJFAPSA-N	467.541	3.096	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102857915	ZXNIIEKYCMLKEY-LCOUTEJOSA-N	453.491	3.400	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1	409406051	JJDTYISODCGDSE-SNHGZMDHSA-N	491.456	3.022	30	40	JGEB	
C=C1C[C@@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O	1485943	PIBKIDIBQULXPL-JOCHJYFZSA-N	453.292	3.365	30	40	JGEB	
O=C1C2=C(Cc3cc4c(nc3=C2)CC2=C(C=4)C(=O)c3c(Cl)cccc3C2=O)C(=O)c2ccccc21	2570049	NHAKKGRAHSSERD-UHFFFAOYSA-N	475.887	3.160	30	40	JGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1OC	6906135	SAUKFXBCPGBPGI-LFVJCYFKSA-N	455.563	3.324	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	9191148	PFXSKSCIIFOSBG-BXKMTCNYSA-N	480.536	3.450	30	40	JGEB	
COc1cccc(C(=O)[C@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	12371526	YFJZSOYNYPSQLN-MZLPPYGWSA-N	450.498	3.336	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20065918	DZPYTQLGBNPHJG-XMMPIXPASA-N	496.560	3.100	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)cc1OC	20569491	UVUNANGHXYAUIT-XOJPMGEXSA-N	487.549	3.277	30	40	JGEB	
O=C(Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)c1ccco1	32667850	BBCHKKBUFNSGOO-UHFFFAOYSA-N	452.492	3.255	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c1C	102878033	TXYCOEQNXQOEAH-IAMBOQNYSA-N	475.501	3.444	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102883767	UXTLKAUJNBNMJF-AYWGPLOBSA-N	498.576	3.485	30	40	JGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc1	102918765	RERWUBKUUTZBRH-UJZDEDLLSA-N	453.502	3.058	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	226818283	UBWQZZPBZWRLRQ-UHFFFAOYSA-N	481.578	3.451	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1	409275592	KIOXFEOMXAZEAT-UHFFFAOYSA-N	463.719	3.121	30	40	JGEB	
O=C(Cn1cc(/C=N/N2C(=O)CSC2=S)c2ccccc21)Nc1ccc2c(c1)OCO2	409341249	AJXAMHICVWWWDB-GZIVZEMBSA-N	452.517	3.203	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccs1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13626052	KRPQOPDMBHSFMP-AVIJNYRZSA-N	485.656	3.443	30	40	JGEB	
COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)c(Br)c(Br)c1OC(C)=O	16138762	KYSXWHNZVOZNBP-YHYXMXQVSA-N	492.145	3.252	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1	16557595	QXJAVAJGJIXSBC-LBPRGKRZSA-N	455.319	3.089	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(O)cc1	20267608	XCOQCSKHMPTAEQ-QHCPKHFHSA-N	466.534	3.474	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1	23823145	YQSAASGZDBSKSB-UHFFFAOYSA-N	491.598	3.030	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634552	DPLGAJXJFDLEHO-GFGLJSBJSA-N	481.393	3.130	30	40	JGEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1	59139880	GDPCXAZYTAINRA-UHFFFAOYSA-N	450.516	3.291	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310073	FKEJSQZEBIJYFY-JFHYSVCESA-N	480.995	3.201	30	40	JGEB	
Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc1	9222335	RERWUBKUUTZBRH-SYYSWTDVSA-N	453.502	3.058	30	40	JGEB	
COc1cc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc(OC)c1OC	12562100	ZHAMVBGHSWOCRA-HYARGMPZSA-N	478.527	3.241	30	40	JGEB	
COc1ccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cs2)cc1	13110053	QHTXRFNQZFONGS-UHFFFAOYSA-N	470.576	3.471	30	40	JGEB	
COC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	14408196	VLDNRPLPSCBFIN-FKPXTBSCSA-N	466.493	3.465	30	40	JGEB	
COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1	32876762	XPYIYSAAVFXZSP-UHFFFAOYSA-N	480.502	3.475	30	40	JGEB	
O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392841	USRODBXLROWLPN-UHFFFAOYSA-N	477.542	3.406	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	102369127	DAHVOIOINBRMSM-ZHHPLPSFSA-N	465.550	3.013	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc(OC)ccc2OC)cc1	102643222	CBOWZYWZJGLLTL-PJAZINMSSA-N	453.491	3.313	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c1C	102875202	YUIHYFXNNFMTIT-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCCN1CCOCC1	102932889	SRFMYRUKMCSFGQ-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)[C@@H]1C[C@@H]31	409055636	JQFLUQZXCNBJPR-LGJOLVLXSA-N	466.129	3.304	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1OC	6282454	ABLYPFGJRDZWBV-SFHVURJKSA-N	462.296	3.037	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	8789858	PDHOCZMPAGFXIP-QXPLHEBPSA-N	488.625	3.477	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	8827509	QYFUVQXAXHJLMH-QFIPXVFZSA-N	454.498	3.135	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	9190818	PVMXQEXGQJMWMK-XDHUDOTRSA-N	478.545	3.016	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1	34889272	MNIZQDXAFCMWKS-KRWDZBQOSA-N	488.997	3.302	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	101313876	WZVZXQARPDYHBT-AYWGPLOBSA-N	464.518	3.006	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	102542058	IUDGAWJSKWMHFE-HOGKFDNTSA-N	454.523	3.004	30	40	JGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC#N	409200434	LJFXTWFMUVICQP-JAIQZWGSSA-N	481.486	3.044	30	40	JGEB	
COc1ccc(-c2csc(C3=C(N)N(NC(=O)c4c[nH]c5ccccc45)CC3=O)n2)cc1OC	2655611	ZLESEMYAWVQDTC-UHFFFAOYSA-N	475.530	3.166	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1	3290516	NPTGVAAKGNBMCM-UHFFFAOYSA-N	452.470	3.489	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccs1	8779073	IJMPTDNFQANXPC-SRKIZSPNSA-N	482.583	3.043	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	9260584	OIPGVBJYZJUTRU-WOJGMQOQSA-N	498.333	3.310	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1	12378005	FLABOGOAHXSMHX-UXHMZNKVSA-N	458.927	3.467	30	40	JGEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cc(OC)c(Cl)cc1OC	12925505	ODLGZRPVIDDNQQ-QHCPKHFHSA-N	455.898	3.461	30	40	JGEB	
Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13069694	VYKVHPZTQFZIST-UHFFFAOYSA-N	499.637	3.063	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F	33762708	BIUBCUKYKKSHRO-UHFFFAOYSA-N	455.515	3.273	30	40	JGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c1	39850444	NQKOYVNDVAIDOT-FOOJEKODSA-N	490.581	3.372	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309692	LDERQBZTLFCJRA-AAFXUXPWSA-N	455.001	3.004	30	40	JGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(N2CCCC2=O)cc1	2665089	DDCLJHRPJWMTNH-UHFFFAOYSA-N	454.552	3.317	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccc(Br)cc12	8748007	ZBRJHKLHPCNDJF-QFIPXVFZSA-N	475.339	3.070	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	8860055	FWOLBKBTJKAVKY-HSZRJFAPSA-N	465.550	3.171	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Cl)c(N2CCCC2=O)c1	13163322	XVONZGYTMMXWDU-UHFFFAOYSA-N	460.943	3.190	30	40	JGEB	
C=CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1	16751919	FRVWRRIFHJCYIW-IBGZPJMESA-N	475.563	3.107	30	40	JGEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20066003	MHNYXFXYWYSLTK-QHCPKHFHSA-N	450.535	3.168	30	40	JGEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(\C#N)C(=O)N2CCCC2)c(C)c1	33760059	MMLOHACUFSCVQT-NBFZTXNHSA-N	495.551	3.243	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	96101680	GKHDSLFOYWEZRJ-NRFANRHFSA-N	462.462	3.469	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1C	102878300	ICXNOCYUORYTBX-ASBZNUFUSA-N	457.527	3.083	30	40	JGEB	
C#CCOc1c(I)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1OC	408633539	ZTFGLRHLNTXYSI-LCYFTJDESA-N	486.287	3.475	30	40	JGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O	409289979	JIODRZAHLMRDLF-UHFFFAOYSA-N	460.284	3.212	30	40	JGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1	12755572	IUROKPMVTWWOKS-UHFFFAOYSA-N	451.529	3.398	30	40	JGEB	
Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)CC2)no1	22790999	LXWYSLOGPLOIDS-UHFFFAOYSA-N	450.518	3.158	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cn3ccccc3c2C#N)c1	32898824	KKQJKDUSQZTIKW-UHFFFAOYSA-N	496.589	3.035	30	40	JGEB	
CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)ON2C(=O)CCC2=O)cc1	103686057	UQLJTOVTUWDKCW-HXUWFJFHSA-N	468.506	3.309	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	146081127	YYAIQCMECRUFKA-GOOXQAOHSA-N	490.581	3.372	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1	8836522	UUGFVPPWVWLWPT-JOCHJYFZSA-N	454.498	3.135	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	8896781	NEGZWJUITQZGGU-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	11913796	FFKRXHOFKMRJIZ-IERDGZPVSA-N	471.506	3.156	30	40	JGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1	12804316	UVRZOCXGWBJRNU-UHFFFAOYSA-N	456.616	3.032	30	40	JGEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)c1	20310456	PHKCIXYCHLNUMC-XMMPIXPASA-N	480.561	3.398	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)CC2)cc1	23956457	FBIUPAYDYMYYHX-UHFFFAOYSA-N	480.615	3.056	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1OC	32503770	LJTLLLMTNVCMBM-AFNQKOGSSA-N	495.022	3.197	30	40	JGEB	
C=CCn1c(S[C@H](C(=O)N2CCN(c3ncccn3)CC2)C(C)C)nnc1-c1ccoc1C	78253967	NMKQXIGPCUYRRA-IBGZPJMESA-N	467.599	3.288	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102558900	VOIXNEOCLUVXMM-MOBKVPTQSA-N	451.475	3.091	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	102874043	LLXYJVAGWVNIEL-MOBKVPTQSA-N	454.523	3.131	30	40	JGEB	
CCCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21	102920504	HUEPUJPUWFGMOC-MEFGMAGPSA-N	456.462	3.360	30	40	JGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OCC#N)c2=O)=N1	409033918	GBIXGKDWXUYDQC-FGGAIWKESA-N	493.972	3.354	30	40	JGEB	
O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br)N1CCOCC1	409388843	WPSRMOMVRDVMSG-PCLIKHOPSA-N	488.382	3.274	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	2665790	VDMZRWLMHIFZFH-FBHQFGEZSA-N	496.610	3.433	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1F	4767214	SLGPQTUFHNJITN-MMACOIQUSA-N	459.514	3.407	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1	8858338	FBEIDDPNLMTVAA-DEOSSOPVSA-N	496.560	3.013	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1	9123708	BEIWLGXGSFZUAU-YDJIHCHBSA-N	471.351	3.203	30	40	JGEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1	9424170	CRVVQPRYHYDVMK-NRFANRHFSA-N	468.506	3.480	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(OC)c3)n(-c3ccccc3)c2=O)c1	27461044	SLKCOWPPHGQARZ-JVUOWDJMSA-N	483.549	3.058	30	40	JGEB	
CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc4c(c3)OCO4)n2)s1	35669323	BRLMHHWPHALJCW-UKWGHVSLSA-N	478.585	3.064	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H](C(=O)Nc3nncs3)C2)n(C2CCCC2)c1C	40151466	SMBMVEKPOZYSRT-INIZCTEOSA-N	455.588	3.232	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	101293922	PXWQVQJUYXTJIL-SBXHHDGASA-N	462.546	3.314	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	102489463	WYISUSLNFNLYIW-ZHHPLPSFSA-N	468.525	3.287	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C	102495823	UCBPOQGUZXANSN-QOJBNDRUSA-N	473.957	3.445	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4[N+](=O)[O-])n(CC(C)C)c3nc12	102919971	XIXBEEIMSAKLCH-MEFGMAGPSA-N	456.462	3.135	30	40	JGEB	
C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)[C@H]1C	253572381	QCNYBXFGGUDJEC-DIRIYQSJSA-N	471.539	3.197	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O	409290805	BBEDTZVCYRKZCK-NSHDSACASA-N	490.310	3.219	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(C[C@H]4CCCO4)c3nc12	9222288	MMIJDEBTIOHJTB-SQQMWKICSA-N	473.920	3.403	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2Cc2ccc(Cl)cc2)n(C)c1=O	9470105	JBECQDNILKTOEA-BHGWPJFGSA-N	457.321	3.235	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@]12C(=O)N(C(C)=O)c1ccccc12	9926774	QOEXAMCICIKAQC-JWIGPWBQSA-N	490.487	3.121	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(=O)OC)cc1	20134631	VWFBDRZDHVFNJZ-LJQANCHMSA-N	471.579	3.467	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20262939	APLNMWJRHTZCQK-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100880968	PBPWPNHTFVMCER-PKEPYMRNSA-N	476.576	3.402	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	102771247	JDFNQGCYCZTYEJ-LEQIOXTRSA-N	482.964	3.417	30	40	JGEB	
COc1ccc(/C=N/Nc2nc(=Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)[nH]2)cc1[N+](=O)[O-]	408729783	CUKLPUCKBHQSOL-ZMOGYAJESA-N	498.931	3.198	30	40	JGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408833141	TUDUKRIWJHGMBS-FOOJEKODSA-N	472.566	3.119	30	40	JGEB	
C/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1cccc(Br)c1	9636278	PGFRPXBPQGNLQJ-UDWIEESQSA-N	455.403	3.410	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147690	GTUWBXVNLWLKDZ-HHHXNRCGSA-N	477.561	3.136	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OC	35004224	SRTADZLKCJYOGP-CMJOXMDJSA-N	466.534	3.167	30	40	JGEB	
Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(Cl)c21	100821282	IRGJPOSFLOYHKW-NJNXFGOHSA-N	487.994	3.452	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	102886246	PXXDEQVOKQCFAB-ZHHPLPSFSA-N	466.534	3.317	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1C	102931770	MPDWBZMVOUXYDQ-HFEWCJDKSA-N	467.566	3.490	30	40	JGEB	
O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409407630	NBNPEINOSZITKB-SNHGZMDHSA-N	461.430	3.013	30	40	JGEB	
CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	8442075	UTPKYKIESIYSTF-UHFFFAOYSA-N	470.580	3.364	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1cccnc1	9562627	JTAJDXZKZQEPPT-UHFFFAOYSA-N	484.607	3.041	30	40	JGEB	
CCCc1c(OC)c2c(c(OC)c1[C@@H]1C(C(=O)OCC)=C(N)OC3=C1C(=O)CCC3)OCO2	15084755	GEGXVCQNUKNZGG-KRWDZBQOSA-N	459.495	3.239	30	40	JGEB	
C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(C)c5ccc(Br)cc54)c(=O)n3n2)cc1	26842461	BMDNVQDACBTTPT-ZCXUNETKSA-N	495.358	3.040	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301225	QJPDWDBWLQLRDD-DGACYOFESA-N	457.621	3.377	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101307304	FHYUFRFEGBAUFK-RQIDFLJBSA-N	466.968	3.029	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102486934	FACPATDWNIBCQS-JBCNATCCSA-N	453.495	3.367	30	40	JGEB	
CN1CCN(c2nc(N/N=C/c3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	8872739	NMXXHQBFGGZPAO-OEAKJJBVSA-N	467.921	3.375	30	40	JGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2)c([N+](=O)[O-])c1	9140167	BMRYCJWCRFZAOH-CIAFOILYSA-N	456.436	3.245	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9339531	ZXUSSTJSUCFXJX-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
CCCCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nc2cc(S(N)(=O)=O)ccc21	9634036	OWLBAVXRFTZAAF-AWEZNQCLSA-N	463.610	3.217	30	40	JGEB	
C=CCn1c(S[C@H](C)c2nc(N)nc(N(C)C)n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	24882710	SITYMNQZFVARTQ-VXGBXAGGSA-N	457.629	3.455	30	40	JGEB	
CC(=O)C1=C(O)C(=O)N(CCCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)[C@H]1c1ccccc1	36618043	QMUKZQZCNYWQAX-ZRZAMGCNSA-N	474.513	3.346	30	40	JGEB	
O=C(C[C@H]1S/C(=N\c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	101893080	QUZDAUXLZDTLIB-QQKBAMFOSA-N	492.523	3.396	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	102517968	FMTCZZAYHLILRX-HFEWCJDKSA-N	494.979	3.358	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102533449	KQUJKCABQLLIGJ-GHNGSUTGSA-N	459.568	3.151	30	40	JGEB	
O=[N+]([O-])c1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)ccc1Cl	408720614	AFPZYUWBPYJHFV-ZBKNUEDVSA-N	489.677	3.370	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409354074	XQRVAUIDJVGFEB-UHFFFAOYSA-N	490.633	3.143	30	40	JGEB	
Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1Cl	8434778	UYTOXPWJJJETLS-MFKUBSTISA-N	483.960	3.213	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cnn1-c1ccccc1	8897598	IYWBEEAREJLXNN-RUZDIDTESA-N	486.572	3.481	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20264764	WPBATUUIOWUICC-OAQYLSRUSA-N	472.563	3.066	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(N)(=O)=O)ccc21	100874671	OJSMHLZGFJDHGO-SDXDJHTJSA-N	458.384	3.101	30	40	JGEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1	102169105	NCIRIVLBJRZGRT-NPJIAGGLSA-N	494.588	3.489	30	40	JGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	102726562	XDLRVNIPLXSKME-AYWGPLOBSA-N	466.534	3.230	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	102857832	FAWLELMEAXDSAZ-PGVNHDJNSA-N	477.521	3.233	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	409021049	XHEBLJZTLDQRPL-LKBVRNOZSA-N	468.325	3.458	30	40	JGEB	
CCOc1cccc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OCC(=O)O	409202659	SPMVFYIXUKLOCK-ONUIUJJFSA-N	497.600	3.185	30	40	JGEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc3ccccc3c2)cc1	1655560	DFTFGWNVJOQOOH-HKOYGPOVSA-N	490.603	3.349	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8818007	UMAYSQRWAJIIBQ-QHCPKHFHSA-N	466.534	3.453	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1C	9123134	BHQFTYLATVUEES-OAQYLSRUSA-N	471.529	3.477	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1Cl	9307778	JPHGPGAEAYAKMF-UHFFFAOYSA-N	463.972	3.163	30	40	JGEB	
COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)ccc1O	13805113	CNZMEIRVOXDJID-ACAPYZNFSA-N	466.441	3.370	30	40	JGEB	
COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccc(C)cc1	21345410	HUGWYNNEBSLBTF-CCVNUDIWSA-N	494.527	3.233	30	40	JGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)c1	23920849	WLCWVOZTUFCPMH-QGZVFWFLSA-N	470.620	3.280	30	40	JGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101317026	PLWRLLZYVSXLFE-CBGCSSRTSA-N	458.605	3.492	30	40	JGEB	
CC(=O)Oc1ccc2c([C@H](/C=C3/C(=O)c4cc(Cl)ccc4O[C@H]3O)C(=O)O)cc(=O)oc2c1	101586397	WKWYNRDYDHNABB-FOTREYLQSA-N	470.817	3.060	30	40	JGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218185536	IWFVQXWWBOOCAM-DXIQSLLYSA-N	479.938	3.471	30	40	JGEB	
CCOC(=O)c1sc(N/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)c(C#N)c1C	408532924	RMZQFTMWGRIMMV-LFIBNONCSA-N	468.491	3.082	30	40	JGEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1O	409166535	DZRJITAWGVABDY-MDIFQPDJSA-N	467.547	3.497	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc(C(=O)O)cc2)c1	409409676	WJCIFNXKQRQNGX-HTUUBCJYSA-N	459.502	3.171	30	40	JGEB	
N#CCSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	9119731	HNOWANLELZYAAQ-UHFFFAOYSA-N	476.536	3.012	30	40	JGEB	
N#Cc1c(NC(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)sc2c1CCC2	9580378	NLQWDEILNWNDDE-UHFFFAOYSA-N	480.619	3.316	30	40	JGEB	
Cc1sc2nc(CN3CCOCC3)nc(N3CCN(Cc4ccc(C#N)cc4)CC3)c2c1C	13117705	CWZVCOBSNQSYFR-UHFFFAOYSA-N	462.623	3.334	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)cc1	16682337	DDIVDCWSCBRTTD-FCKOQQNDSA-N	491.613	3.318	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCN1CCOCC1	20171415	AYAXXORAMDCGKN-QFIPXVFZSA-N	454.498	3.135	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20310405	UROZOAFKSMCLBO-XMMPIXPASA-N	480.561	3.400	30	40	JGEB	
C=CCNC(=O)CN1CCN(C(=O)CSc2csc(-c3ccc(Br)cc3)n2)CC1	62588277	PSQJEDKYTVYDFQ-UHFFFAOYSA-N	495.468	3.111	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311018	HAAMYANTTHNPRJ-AIIKTIQNSA-N	484.905	3.215	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1C	102866178	FEFAIXYJUKIENJ-PGVNHDJNSA-N	480.496	3.266	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	102931409	MGVDXDFFLOVNJK-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)Nc1cccc(C#N)c1	9583130	YAQKFFJBURJTNE-GFCCVEGCSA-N	473.356	3.324	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)n(Cc2ccco2)c1C	9593856	ZCEHYZGIIMJUGU-RUZDIDTESA-N	490.560	3.483	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	20561594	AELYXPHVQBVSNR-JBZDTAIVSA-N	465.502	3.359	30	40	JGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639334	KLZRRHAZLHHEFY-BHQQRDBZSA-N	451.795	3.360	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)n(C[C@H]2CCCO2)c1C	36383377	QOKJALZXZDTXKQ-LJQANCHMSA-N	484.000	3.206	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1NN=CN1[C@H]3c1ccccc1)C2=O	604405192	MSSRGQBIMLNBCY-TVWFOQTLSA-N	492.919	3.494	30	40	JGEB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1	2189297	LSADHLJITTUMEC-RNHBDSLOSA-N	473.554	3.009	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1	8438683	HLCSNPFIKQMTSX-SFHVURJKSA-N	464.287	3.175	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1OC	12865485	ODXRMYXJGOGYEL-BRDHMVIPSA-N	473.610	3.415	30	40	JGEB	biogenic
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	17207370	CTBPRHSKPWMPRH-NRFANRHFSA-N	493.497	3.334	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(OC)c(OC)c2)cc1OC	18199028	CEQINVCBVZGWHA-WNSKOXEYSA-N	477.521	3.310	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118921699	KHHOUARHSDWEKJ-DDPGTWOTSA-N	494.632	3.365	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)c2C#N)C1	3284225	OKHAAXSKMFWNRN-RDJZCZTQSA-N	451.548	3.275	30	40	JGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br	6645219	PGUIRACBVLQZRI-WJDWOHSUSA-N	455.264	3.136	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	8740192	UFUSNRMZFQXGHB-HSZRJFAPSA-N	480.561	3.313	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	8951705	SHJQXFHYWDUKAI-JSJBLXPUSA-N	451.551	3.279	30	40	JGEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccccc1	13739019	ULXAEBLDIRYEAY-DHRITJCHSA-N	467.327	3.070	30	40	JGEB	biogenic
C#Cc1cccc(N(Cc2ccco2)C(=O)CS(=O)(=O)N2CCN(c3cccc(C)c3)CC2)c1	72240582	SONIZMDJQPFYCE-UHFFFAOYSA-N	477.586	3.255	30	40	JGEB	
C=CCN(C(=O)C1CCN(c2ncccn2)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	95949576	GYLSVQRGKNCFNP-UHFFFAOYSA-N	483.619	3.439	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102873101	VZDYFKQEDMIKQM-RUSOQWQCSA-N	453.491	3.313	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1C#N	409404460	CWENBJYLTZEXBX-BSWISCRUSA-N	457.486	3.295	30	40	JGEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OCC(=O)O	20196557	IJYRHMYMPVZDBD-FOKLQQMPSA-N	467.316	3.452	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@]12C(=O)N(C)c1ccccc12	22575076	OFKPLTXDFYBXFD-DEOSSOPVSA-N	453.926	3.001	30	40	JGEB	
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35308039	QNEWGRWZZWIAIF-UHFFFAOYSA-N	451.552	3.141	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85412715	YBPQSJLXXQYGDW-OXQOHEQNSA-N	497.500	3.198	30	40	JGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303601	MPWLJLFZJRPWBM-QWCNIOESSA-N	488.031	3.165	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	409325176	XJKHPJZOVDBDCG-UHFFFAOYSA-N	457.328	3.248	30	40	JGEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F	2376857	TUGUXQNVLOXFJW-ODXCJYRJSA-N	456.486	3.443	30	40	JGEB	
CCOC(=O)[C@@H]1/C(=N\Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2	4108614	IICTUWQEJNGWCU-IGWUJULASA-N	482.533	3.480	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc2ccccc2o1	8893243	HBTHQDOHGRGXOD-JOCHJYFZSA-N	450.466	3.482	30	40	JGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	9233808	GFQSZHFBBVGPBP-MRJHHRETSA-N	456.564	3.291	30	40	JGEB	
C=CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C	9790297	DRNRWJWPXHOYPK-SFHVURJKSA-N	472.592	3.345	30	40	JGEB	
C#CCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O	9892647	OUWGMPIXNDTQDT-YHYXMXQVSA-N	464.078	3.429	30	40	JGEB	
Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1	11437314	UWIDUPYJAOZZHY-UHFFFAOYSA-N	494.573	3.360	30	40	JGEB	
COC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	14408203	VLDNRPLPSCBFIN-LBNSCNNUSA-N	466.493	3.465	30	40	JGEB	
CN1CCN(C(=S)SCC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)CC1	20438935	JWHMCBYPSFNVEO-UHFFFAOYSA-N	485.704	3.382	30	40	JGEB	
Cc1nn(-c2ccccc2)c(Cl)c1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	23936996	DTROVJFBUHKAPE-UHFFFAOYSA-N	455.971	3.212	30	40	JGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)c1	36470779	ACTRJBPJEHIUCP-YDZHTSKRSA-N	464.486	3.128	30	40	JGEB	
COC(=O)c1cc(/N=C(\O)CN2CCc3cc4c(cc3C2)OCCCO4)cc(C(=O)OC)c1	82059008	LWRMZXDWYOOEPB-UHFFFAOYSA-N	454.479	3.067	30	40	JGEB	biogenic
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(C)c21	100910126	TZNUONKEERAVHS-PNHLSOANSA-N	491.598	3.204	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101303087	UZVKYBSOHSSEHN-OLRZEJHZSA-N	452.960	3.319	30	40	JGEB	
COc1cc(/C=N/Cc2ccc(C(=O)O)cc2)cc(I)c1OCC(=O)O	408904556	LJAPFYLDDYZTFG-AWQFTUOYSA-N	469.231	3.081	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409070003	ZDIUOVSYECHOFS-HGLKBHAMSA-N	468.325	3.458	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2scc(-c3ccco3)c2c1=O	9539542	KMAIGPIYTJBHGO-UHFFFAOYSA-N	473.576	3.408	30	40	JGEB	
Cc1ccc(C(=O)C[C@H]2S/C(=N\NC3=NC(=O)CS3)N(Cc3ccco3)C2=O)cc1C	9914783	QNYKZSYHAFCYMY-PJXFJRINSA-N	456.549	3.103	30	40	JGEB	
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	13306450	SBROWHXNAWLDKC-DDJQOXGASA-N	473.989	3.422	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	16754649	RSDUCKGOOMZKNX-JQBIEYAESA-N	461.540	3.338	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	18066472	LYOWQIKNJFPZGW-YQMDHOPXSA-N	461.540	3.338	30	40	JGEB	
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(C)o3)n2)c(C#N)c1C	20167969	YLZHLHQJDHGQGE-ODCIPOBUSA-N	473.540	3.301	30	40	JGEB	
COc1ccc(C(=O)[C@H]2/C(=N/N)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	32593335	XGBLNFNXYJCJJJ-BRCILGRFSA-N	459.502	3.307	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	85945446	FOPFQDFDADWDJZ-JOCHJYFZSA-N	475.501	3.347	30	40	JGEB	
CCCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919607	ZUPPXZRFVYWUOI-FAJYDZGRSA-N	471.517	3.388	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br	408934423	AOMIREHVJAHANQ-XNTDXEJSSA-N	470.235	3.036	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1	4019571	GLMBDLGBVUWOSA-FPTDNZKUSA-N	453.491	3.252	30	40	JGEB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#Cc4ccccc4)c3)c2)CC1	12976280	BZIHRGRBDKMTFO-UHFFFAOYSA-N	487.581	3.192	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837291	ASYSBCLHINLHQD-CJAUYULYSA-N	492.572	3.319	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	16666456	CXEWKALHUQRBRK-MAVBTGMRSA-N	475.592	3.049	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264721	MVPWURHIVJLHTL-QFIPXVFZSA-N	486.952	3.268	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20461545	UQJRXMVITFQELU-NDEPHWFRSA-N	489.572	3.302	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503766	IBRQRUIHGNESQG-PPFPCCQSSA-N	464.996	3.188	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(C(=O)OCC)ccc21	100874113	KOVFYDFEFBZVRF-IZHYLOQSSA-N	463.515	3.460	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1	409340461	XOSXREJBASVCOX-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
O=C(/C(C[N+](=O)[O-])=N/O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1	2048464833	XIOHKIAPXVDWCP-PTGBLXJZSA-N	451.310	3.334	30	40	JGEB	
CCCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@@H](c2ccccc2)c2c1n(C)c(=O)n(C)c2=O	2291887	HIYJUGKRJRLRHJ-HXUWFJFHSA-N	455.514	3.360	30	40	JGEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)nc21	9805910	CDROONRNRAHMPM-SFHVURJKSA-N	461.547	3.158	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11851634	PVSZVLMROZUVKH-HLGQQVFSSA-N	481.983	3.386	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)c2ccccc21	16728999	FTHTWSIBDVNKMR-MRCUWXFGSA-N	458.543	3.303	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1OC	20230810	UMTAQXIKJNVQJN-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)n2C	100821088	MBYHSUMBQRWMTJ-WNAAXNPUSA-N	497.602	3.198	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	104006133	IPIBHIVWANYVBW-IUOUCKIRSA-N	465.502	3.255	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl	408957073	ZYGXKNSIYMCUHT-AWNIVKPZSA-N	459.241	3.401	30	40	JGEB	
C=CCOc1ccccc1C(=O)N[C@@H]1[C@H]2C[C@H]1N(C(=O)C1(CC=C)CN(C(=O)OC(C)(C)C)C1)C2	1615057575	TZZGDSFXUZHRHN-CZTZKLFOSA-N	481.593	3.394	30	40	JGEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1	4326875	LGCFWGTVYCAQDI-OAQYLSRUSA-N	479.562	3.255	30	40	JGEB	
COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc(OC)c1O	8991939	JOPZSNRWVSWELQ-VCHYOVAHSA-N	452.488	3.233	30	40	JGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2OC)OCO3)C1	9046733	ZNTFNJSRIWXRLN-VQHVLOKHSA-N	484.525	3.013	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nnc1-c1ccccc1	13137466	MBJBENIJMSPJAW-UHFFFAOYSA-N	487.607	3.121	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1	13507930	MLGZZGDMRMTSER-HSZRJFAPSA-N	453.539	3.223	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	20264627	SPGYOOOBHVGZBM-HSZRJFAPSA-N	484.549	3.296	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccc(OC)c1	20310130	RQHXUZFDQJAUSE-JOCHJYFZSA-N	454.523	3.330	30	40	JGEB	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O	36368086	ZNZHLTOTLDWWGW-DFJLLSKHSA-N	490.641	3.271	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1OC	102514533	QRQPAJWLGAAHCP-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
CCOc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408536239	QQLDUZQVEISQBI-INIZCTEOSA-N	477.258	3.291	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(OC)c1	409296139	SHWQGHDCMVTQOJ-UHFFFAOYSA-N	490.310	3.084	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2OC)n(-c2ccccc2)c1=O	2230647	HBNORVMOVCSVHV-STKYBHCSSA-N	483.549	3.058	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2sc(CC)cc2c1=O	2620356	ZVAMWLSQPVDFLH-UHFFFAOYSA-N	492.648	3.188	30	40	JGEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)cc(Cl)c21	95479090	XBOZUURADGQJRY-JOCHJYFZSA-N	493.314	3.411	30	40	JGEB	
COC(=O)[C@@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1)C(F)(F)F	97949742	CAKSROUKIUIVRG-NSHDSACASA-N	475.235	3.390	30	40	JGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	225182341	KCPGTYGVMWCGEV-UHFFFAOYSA-N	477.955	3.160	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1	225257254	JFSIQNVLIJGPFL-UHFFFAOYSA-N	456.590	3.136	30	40	JGEB	
CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccccc1C#N	408604539	KDBUWMNABLPTPU-CSKARUKUSA-N	477.433	3.254	30	40	JGEB	
C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)cc1OC	408815931	TURZTOWQOSNPGX-LFIBNONCSA-N	471.332	3.301	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	6498731	KNSHKDZDVFSWJR-WAIKUNEKSA-N	466.509	3.060	30	40	JGEB	
C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	6579909	SRYMWGSAVTUTLT-QNGOZBTKSA-N	454.438	3.305	30	40	JGEB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)ccc1C	9987171	YMMIDOBYDIGNGP-XMMPIXPASA-N	471.579	3.422	30	40	JGEB	
CCOC(=O)c1c(NC(=O)COC(=O)COc2ccc(C#N)cc2OC)sc2c1CC[C@@H](C)C2	12568760	FYWZFQDWLCDFDV-CQSZACIVSA-N	486.546	3.491	30	40	JGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc(OC)cc2)CC1	13801079	RWAMXJPICQCGHZ-OAQYLSRUSA-N	487.560	3.341	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1cccc(OC)c1	96306001	WYBXLWQYHFQOAR-GHTZIAJQSA-N	475.530	3.160	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102932655	NTTJZHZRDUHTME-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C	408591286	SQVOWHTYKGANQE-BAVWRGNMSA-N	460.490	3.398	30	40	JGEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)o1	408720866	GIKDQMVTUOPFIV-KSEXSDGBSA-N	460.385	3.354	30	40	JGEB	
O=C(COc1ccc(/C=N\c2ccccc2I)cc1)N1CCOCC1	409246524	CHXCXGKYKUMRPC-BKUYFWCQSA-N	450.276	3.279	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCCN(C)C3CCCC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294376	QKJRGWRHRKSITB-SFHVURJKSA-N	482.658	3.292	30	40	JGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1	2648121	ARTFOIWZRCCCEO-UHFFFAOYSA-N	489.619	3.256	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc(=O)c3cc(C)cc(C)c3[nH]2)cc1	3216686	WWVXUZVWLPZUDU-IBGZPJMESA-N	452.536	3.061	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	9339717	XPJMYGXOUIWPJM-QFVBLGFASA-N	460.555	3.281	30	40	JGEB	
N#CCn1c(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)nc2ccccc2c1=O	9704574	BUUPXRCWDBBXSO-MRXNPFEDSA-N	459.531	3.101	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1	12757893	PRDWTKGMTAOAFM-QFIPXVFZSA-N	477.473	3.252	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	18198736	DTTPEJHDEBTCCX-JOCHJYFZSA-N	475.501	3.347	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	20190849	SOSFAIWNQUCYKX-HSZRJFAPSA-N	466.534	3.409	30	40	JGEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)nn(C)c1C	21187622	ZIRZCBXQTOLVFN-CIAFOILYSA-N	458.500	3.201	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1OC	32508120	FSKITYOXUMFIKM-JFHYSVCESA-N	480.995	3.201	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1	35361693	AVWHLLQHZUAUMK-SFHVURJKSA-N	476.558	3.302	30	40	JGEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)cc2)C1	36627907	XVKGJERQWUCXAU-KRWDZBQOSA-N	454.556	3.333	30	40	JGEB	
Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	59417908	HOXVKLUUZDIUDA-ZXVVBBHZSA-N	473.581	3.441	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1	102726394	ITVDLJPOOVPUNE-ZHHPLPSFSA-N	458.470	3.483	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1	102739706	VMTGQHIJPCFCCM-NHFXJNLRSA-N	453.930	3.399	30	40	JGEB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	253499241	ZORLAUXHJZVUJM-LWZHHKNZSA-N	458.555	3.290	30	40	JGEB	biogenic
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	2644524	LTZVRPNOFQLIAG-OAQYLSRUSA-N	477.612	3.058	30	40	JGEB	
Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)CCC2=O)c1	9284220	LEEQUGVTGGTYLN-UHFFFAOYSA-N	490.516	3.048	30	40	JGEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9302158	UGXDAJRQDGYWPA-NXLSWJSLSA-N	464.562	3.320	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20057985	JRFOJFSDARLKSR-NRFANRHFSA-N	472.563	3.066	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	20561888	YLTGYIUETPWPMK-ONTRVFCTSA-N	459.514	3.409	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(I)cc1	102530518	URCWLEZKFCWTAE-GROYHEBESA-N	463.271	3.359	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1	8858541	URQUJRCYKDRSLB-QFIPXVFZSA-N	454.498	3.135	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccccc2Cl)CC1	13000908	PHZDHDJGVQHLQH-UHFFFAOYSA-N	483.981	3.496	30	40	JGEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	16661827	DBIFNSVTNVVEES-COPMAWBXSA-N	475.592	3.049	30	40	JGEB	
CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	17843004	XICUQDKVAILPIB-QHCPKHFHSA-N	450.608	3.063	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OC	20219520	AIFJJGIYVLGRRZ-HSZRJFAPSA-N	482.533	3.005	30	40	JGEB	
C[C@@H]1CC[C@H]2[C@@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	20609735	WANWSAWPRCZBGT-SYUHZYNMSA-N	468.594	3.058	30	40	JGEB	biogenic
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c2ccccc21	20677024	INACOJHBPMVKOT-WZQKQDCOSA-N	460.486	3.214	30	40	JGEB	
CCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccc(O)c(O)c3)C2=O)cc1	100031360	UFPDTFMODRGZGI-BBMHEYIBSA-N	456.524	3.200	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1	102892877	SXQOGDSSXGRNOL-HOGKFDNTSA-N	486.590	3.128	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118921700	KHHOUARHSDWEKJ-IKWAAKMZSA-N	494.632	3.365	30	40	JGEB	
Ic1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)o1	408727822	SFSWNPVIOKOABY-UDWIEESQSA-N	475.294	3.281	30	40	JGEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)OC	409115180	KUGXCMQRQFDSHL-AWQFTUOYSA-N	453.249	3.149	30	40	JGEB	
Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C2=O)cc1	409129743	SJAMRLIBWQXDKK-NDENLUEZSA-N	487.559	3.183	30	40	JGEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	409223127	HBDQYZSOCZDGIN-UHFFFAOYSA-N	489.366	3.413	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	8743913	ZULUCTJJWVFEGX-QHCPKHFHSA-N	465.550	3.169	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1	9019809	MTEDQOMDHBDNET-DEOSSOPVSA-N	496.560	3.013	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	9329005	LZXVEMUXWXWCJY-IUKMQXEJSA-N	492.572	3.404	30	40	JGEB	
C=CCN1C(=O)/C(=N/N=C/c2ccc(OCC(=O)N3C[C@H](C)O[C@@H](C)C3)c(OC)c2)c2ccccc21	9631094	YNWPJKWZUIZXKO-LEEPLPQESA-N	490.560	3.066	30	40	JGEB	
COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	12567035	AVVAQCVDXUUWLG-RUZDIDTESA-N	490.585	3.253	30	40	JGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-]	20171605	FNEOFLUGUPRIHD-LCJITAHGSA-N	477.517	3.295	30	40	JGEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102886696	UPKMLPYHQGZGLU-SELCWUDQSA-N	481.288	3.332	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	8676942	HJCZLRZFWYHELU-HSZRJFAPSA-N	453.539	3.223	30	40	JGEB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3n2CCC#N)c1	9120087	SHJZSHUOSDPNAC-UHFFFAOYSA-N	452.492	3.254	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)c(C)s1	9328655	FHNPYAOKZKBEMA-UHFFFAOYSA-N	460.560	3.337	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	33782067	MGFBNJMQROFRIL-XOJPMGEXSA-N	487.549	3.279	30	40	JGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311286	CQEPHVYUIWDDNW-ZFUGZCFHSA-N	491.429	3.258	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC	102898264	VMWDWMZWVITOLL-SBXHHDGASA-N	495.528	3.489	30	40	JGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(N2)c2ccccc2C1=O	3646532	NCIFNPSNKKZCNT-OAQYLSRUSA-N	491.503	3.468	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c1	8951702	ZYGCQKNEUSLZGW-YEIGQXCZSA-N	481.577	3.288	30	40	JGEB	
CCn1c(CSc2nc(C)cc(C)c2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	10265292	LWPNQBNDGNGWQB-UHFFFAOYSA-N	471.608	3.253	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	13127281	JDLYBXQGVBJVIS-HHHXNRCGSA-N	477.561	3.136	30	40	JGEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1	16736573	BMTXYOYIVUKANZ-STZFKDTASA-N	463.515	3.255	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1	20219878	PVNWDVVPKLTOPS-OAQYLSRUSA-N	478.501	3.368	30	40	JGEB	biogenic
COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c([N+](=O)[O-])cc1OCc1ccccc1	23382526	LBBPSGUXEHTMSN-LGJNPRDNSA-N	482.472	3.394	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CC)c2ccccc23)cc1	24147854	IPLJFUMOONDSNM-NDEPHWFRSA-N	489.572	3.302	30	40	JGEB	
C[C@]12C=C/C(=N/OCC(=O)ON3C(=O)CCC3=O)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	70672813	IREBKXOFZMQZNO-YLKDURBISA-N	470.566	3.456	30	40	JGEB	biogenic
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101294142	NKGVSIQHHGVYGC-ZHHPLPSFSA-N	466.534	3.297	30	40	JGEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1	214316719	ZAEXWOZJCGMUJI-FYJGNVAPSA-N	463.515	3.032	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC	408701873	HPJBCOKLCQDNJO-UHFFFAOYSA-N	457.552	3.038	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(OC)cc1	409410269	UPIFJQXYQROSAY-HTUUBCJYSA-N	460.486	3.454	30	40	JGEB	
CCOC(=O)/C(=N\Nc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O	1652573	VLMNOKHRICMBLE-PLRJNAJWSA-N	471.311	3.377	30	40	JGEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cc(OC)c(OC)c(OC)c1	2345636	PHFMLTDKCKVKPG-UVHMKAGCSA-N	470.489	3.388	30	40	JGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1	8914033	RUUGEAPVNATYJW-NHFXJNLRSA-N	487.350	3.204	30	40	JGEB	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O	9731004	ILCFPQGHOKHJLO-UHFFFAOYSA-N	493.492	3.443	30	40	JGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc(OC)cc2)CC1	13801082	RWAMXJPICQCGHZ-NRFANRHFSA-N	487.560	3.341	30	40	JGEB	
Cc1cc(C(C)(C)C)cc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1C	16700472	RPVQGEYAUBRGRG-SWBNBEOJSA-N	484.618	3.146	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	16713899	HSUGOUGRFCALIO-NRFANRHFSA-N	453.495	3.442	30	40	JGEB	
O=c1c(/C=N/Cc2ccc3c(c2)OCO3)c(NCc2ccc3c(c2)OCO3)nc2ccccn12	16734064	XDTUXNLQBMAOHC-LGJNPRDNSA-N	456.458	3.383	30	40	JGEB	
O=C([C@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F)N1CCN(CCc2ccccc2)CC1	32902798	FJQBHZYHSZFVKM-SDNYCIMKSA-N	459.512	3.219	30	40	JGEB	
C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br	59139236	WRKMVCQXTAIMON-UHFFFAOYSA-N	474.174	3.375	30	40	JGEB	
Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)c1	101129977	PAVDVOYWSGCNLP-RMWQGCJTSA-N	453.502	3.058	30	40	JGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccccc3I)C(=O)NC2=S)cc1	408757092	ZRZMPMDHHHSDPV-NPNVKNKFSA-N	463.300	3.366	30	40	JGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	408813625	NOAWNAPCXRJCEK-QGOAFFKASA-N	497.301	3.304	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	8926900	QRUQAGKIQBTHDS-HSZRJFAPSA-N	466.534	3.010	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1C	9557606	QDVFGIBBLHJPCU-HMILPKGGSA-N	488.540	3.448	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	9665376	CNMQPNAAKAZJHB-SFHVURJKSA-N	482.345	3.200	30	40	JGEB	
C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21	10157842	UWDRLHBAIXCHQX-JOCHJYFZSA-N	465.560	3.161	30	40	JGEB	
CC(C)C(=O)N[C@H](Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1)C(Cl)(Cl)Cl	26967443	HEGJFKGZKMCAKQ-FSJGDKHBSA-N	455.791	3.140	30	40	JGEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311776	LVJWPKHVNOSRPD-FNQFJQHKSA-N	471.404	3.239	30	40	JGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1cccc(I)c1	408531500	GZCGPEUBIZEQAI-GFCCVEGCSA-N	451.195	3.032	30	40	JGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)o1	409124508	ARKVJRYHWIDFFL-RGEXLXHISA-N	475.617	3.399	30	40	JGEB	
CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409125379	ABTIWFCRLXYXAI-HNNXBMFYSA-N	499.301	3.163	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1F	409408551	REBWBRJQLVOBIF-LATRNWQMSA-N	465.437	3.463	30	40	JGEB	
N#Cc1cccc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c1	3235152	WGLKAZHAYVQVHC-UHFFFAOYSA-N	471.441	3.433	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1	13592842	SAZALDOQRROWMS-AWBIDYJKSA-N	454.932	3.403	30	40	JGEB	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1CCN(CC)C2	23882272	LLKPYOODKZUEBY-UHFFFAOYSA-N	451.570	3.326	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33655448	GICNNIUOJMAASR-AWEZNQCLSA-N	472.596	3.080	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307798	IQHKSAABRCNMRD-ZWTLYLSISA-N	483.384	3.432	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310168	FNUSHNOODBJJFY-FQCZDGKXSA-N	498.985	3.340	30	40	JGEB	
C#CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408565529	CECVZVFIZKOVOE-JDPKWCEZSA-N	456.296	3.029	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc(C(C)C)no3)C[C@H]1C)C2=O	604405983	VYLALWUZICBIAJ-XFNZEKPQSA-N	461.902	3.460	30	40	JGEB	biogenic
COc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc(OC)c1OC	13039466	JMFFFRIVTWZRKG-UHFFFAOYSA-N	461.540	3.216	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057621	LKWFOQQPTXVCDQ-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	25309830	NUKGVRKHSWTUJQ-UHFFFAOYSA-N	464.957	3.498	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635386	IZMSXRCARWBMGF-OBVRQNTFSA-N	494.422	3.120	30	40	JGEB	
CCCCNS(=O)(=O)c1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1	40161346	AHCHTPDKJVTTKQ-XIEYBQDHSA-N	493.655	3.171	30	40	JGEB	
CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCN(CCOC)CC1)C2	49171744	IWIKULLWDMLBGX-ZEQRLZLVSA-N	450.627	3.057	30	40	JGEB	biogenic,in-vitro
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1	102682022	PWKRKWCPNVUDQB-SFTDATJTSA-N	471.561	3.375	30	40	JGEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1	107674890	OFKWNYGTYMNIBK-LSHDLFTRSA-N	453.337	3.424	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)s1	13986672	GYZIFTYFRWXOSO-UHFFFAOYSA-N	466.610	3.058	30	40	JGEB	
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1	33497992	KFDCSYCGNVKFRZ-FINLKQIMSA-N	497.554	3.312	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101300040	FLCSWXISKYBUEA-YMYHBSLRSA-N	464.012	3.250	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102716988	CQDSFZOTUYHIFD-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCCC1	105754601	VMXPKRPFPIBWMV-GBJZVLQGSA-N	495.551	3.243	30	40	JGEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccc(C#N)cc1)CC2	1549168165	UHNNXXQJDXHGCT-DEOSSOPVSA-N	470.573	3.413	30	40	JGEB	
CN=C(NC)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(/C(=N/C)NC)c3)cc2)c1	1685580	XFFJCAMHWTXFHU-UHFFFAOYSA-N	456.550	3.383	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1	4763593	DVQVKZAYPXBBLE-RBQRDFNRSA-N	471.550	3.276	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150138	UGUUKWMVOROWDA-OAQYLSRUSA-N	485.606	3.459	30	40	JGEB	
CC/N=C1\S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C(=O)N1CC	59104137	FQPBXQHFHKUIKT-HNDCDSQRSA-N	457.346	3.322	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102864660	HTKKIMJHWVYYKI-WMZGQSCCSA-N	451.475	3.083	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102884150	BEAUAKQHEMNVDR-ZHHPLPSFSA-N	465.550	3.014	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2	102889423	NWAYOYGXAIJLHG-NHFXJNLRSA-N	451.504	3.228	30	40	JGEB	
C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCC(=O)O	409014661	XWOXZYNOFSYWJH-VVBXCHJUSA-N	463.508	3.265	30	40	JGEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713447	XBQYHVBFYZVVDX-UHFFFAOYSA-N	457.490	3.009	30	40	JGEB	
COC(=O)C(C(=O)CSc1nc(C2CC2)nc(C)c1C(=O)OC)=C1Nc2ccccc2N1	12727331	LMKIANGZDFXEDT-UHFFFAOYSA-N	454.508	3.032	30	40	JGEB	
C=CCOc1ccccc1CN(C(=O)CSc1nnnn1CC)c1ccc2c(c1)OCCO2	12888542	AQPNHKRBXUETPE-UHFFFAOYSA-N	467.551	3.355	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1	13592838	SAZALDOQRROWMS-HEBPFEOISA-N	454.932	3.403	30	40	JGEB	
COc1cccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC	18200556	VAMXKHRKNJUXNB-PIGZYNQJSA-N	451.504	3.100	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32506964	SRGRMKZHXPVUKU-AEPNEWLMSA-N	452.598	3.276	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)c1ccccc1	32639555	YTVYLNHUVPQMFJ-VFAFWLKOSA-N	498.367	3.206	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33705614	ZLLGKGAUQPMEBY-ZDUSSCGKSA-N	458.569	3.151	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895805	IOESPDYRWJEIEO-QAYQYMSWSA-N	477.539	3.038	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318407	JNUOZAONLWKSIH-RRQHQGNBSA-N	480.995	3.025	30	40	JGEB	
N#Cc1ccc(/C=C/C(=O)N(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C2CCCC2)cc1	9222585	UCLDFMJXCFZJEI-CCEZHUSRSA-N	455.518	3.028	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	9335036	PRSOSICRMDOXAY-IGSWSUAKSA-N	490.581	3.290	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	9557104	KPLRKHRBXLGUJR-HHHXNRCGSA-N	476.529	3.387	30	40	JGEB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCCCC3)ccc21	13008007	VTNZXQVMHFWZLA-HSZRJFAPSA-N	465.985	3.486	30	40	JGEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I	408916665	FVYHGCJHYDSYQT-NTEUORMPSA-N	473.288	3.455	30	40	JGEB	
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1	408928784	JBDIBGSBONUZCI-AULJNTNUSA-N	467.547	3.309	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	409357072	IOBYVMCINOKHTR-UHFFFAOYSA-N	466.523	3.342	30	40	JGEB	
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]23C=C(C(C)=O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3	4974671	MKWCGNQXTDICNG-KKNJLWTKSA-N	460.567	3.496	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8384241	XFIIDADGXBVOKW-OAQYLSRUSA-N	456.564	3.447	30	40	JGEB	
N#C/C(=N\Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1	12491945	UUKYSUMKIFPXOL-LFVJCYFKSA-N	461.956	3.310	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1	17044787	ZKHBUAUMWCEOTI-JOCHJYFZSA-N	495.532	3.250	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309324	VOHXPHRGSWYOBF-QHCPKHFHSA-N	450.535	3.310	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(C)c(C)c2c1=O	20894966	SPGCLYYPSSSMHP-CYBMUJFWSA-N	478.621	3.028	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)/C=C3\N(C)c4ccccc4C3(C)C)CC2)cc1	49563566	VFIMLXZEUOTYTD-ULJHMMPZSA-N	453.608	3.182	30	40	JGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccncc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918180	WRXHDFOIONYSGJ-VAMGGRTRSA-N	463.515	3.492	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NC3CCN(C(C)C)CC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294868	VROWTXQATHYYMH-SFHVURJKSA-N	482.658	3.291	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1	4788081	RFFABSVRIIQNAI-VYALMSHHSA-N	469.534	3.500	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	8818125	NQZOGELNNKKVRL-OAQYLSRUSA-N	462.462	3.469	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	9672861	HAONFIDOVVCLTL-LPLGYCIKSA-N	457.523	3.270	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1	13120995	YEKMRSPTBBMSPC-UHFFFAOYSA-N	491.598	3.030	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1OCC	16184394	LKPRUVZNGOKYIA-QFVBLGFASA-N	494.569	3.355	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccncc1	25391027	JWYKNAOAVUTRLK-UHFFFAOYSA-N	484.607	3.041	30	40	JGEB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(CC#N)cc3)Oc3ccccc32)cc1	64986298	JJIONJXBICSUKY-HSZRJFAPSA-N	463.515	3.356	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102729221	XCGSSANRQXPABL-ZHHPLPSFSA-N	450.535	3.148	30	40	JGEB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)c(Br)cc1OCc1ccccc1C#N	409377473	INWXRSXCKSKWDI-MRXNPFEDSA-N	454.284	3.084	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	9241700	WZAICVOGFSLVFX-LFVOPCPISA-N	459.886	3.240	30	40	JGEB	
COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	13141176	KBWVYAMWXMHMBX-VHXPQNKSSA-N	489.619	3.291	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	35202712	AELYXPHVQBVSNR-YIILKADPSA-N	465.502	3.359	30	40	JGEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	89913986	KLTSLXNIUNBQPE-UHFFFAOYSA-N	473.580	3.187	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307315	FHYUFRFEGBAUFK-ZRFXMRQPSA-N	466.968	3.029	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	102925746	SNDGNSKURRRQCY-ZHHPLPSFSA-N	450.535	3.148	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	223358725	BOQSSQHVTPOGGC-SNVBAGLBSA-N	463.006	3.271	30	40	JGEB	
COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012365	RYVLGJMVTXDVKL-UHFFFAOYSA-N	481.530	3.418	30	40	JGEB	
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)o2)c1	408583499	VCQBSAXMNAHVFC-UHFFFAOYSA-N	471.564	3.406	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OC	408728464	MSWFJVMTISMKJO-UVIBQPPESA-N	480.302	3.230	30	40	JGEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-]	408740008	CLVOXRPJWWJGRJ-IEEVUCOHSA-N	461.297	3.432	30	40	JGEB	
Cc1cc2cc3c(cc2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1)OCCO3	409416069	CUYKIBMUWSTJPH-UHFFFAOYSA-N	499.614	3.441	30	40	JGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cccc([C@H]3CCCN3CC#N)n2)n1	585294188	PEAXDIUGFQKERK-HXUWFJFHSA-N	472.615	3.457	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9339532	PXHUAZYDLNFMSR-NXLSWJSLSA-N	492.528	3.204	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)nnc12	12427525	SJENBUPJVXSPPH-UHFFFAOYSA-N	474.546	3.086	30	40	JGEB	
COc1cc(/C=N/c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc(Br)c1O	12600862	SLYOUVINSZKEER-CIAFOILYSA-N	469.357	3.243	30	40	JGEB	
C[C@@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12877086	BUWAVRAWKGFIAX-BAILZWPKSA-N	476.614	3.023	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C(=O)OC)cc1	20219617	LKGTWPUXNUSIGH-HSZRJFAPSA-N	490.560	3.349	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20439746	QSDNLMGZNRCSSN-QHCPKHFHSA-N	474.561	3.170	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32634957	MGYVKAQTACQNKQ-ACDXOUECSA-N	470.494	3.386	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)c1	32837686	XLYCUGMLDSXMSO-UHFFFAOYSA-N	460.508	3.130	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	33834293	NEYCGFFNVFDSRL-VZPUWSDOSA-N	484.593	3.335	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc(OC)ccc2OC)cc1	102498410	CBOWZYWZJGLLTL-HOLWXTBYSA-N	453.491	3.313	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC	102541464	OVNXQJINXJJFTA-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
C/C=C\C=C\C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)/C=C/C=C/C)=C(O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	299888719	VATYWOIGKMMCMM-NOVSMQRDSA-N	496.556	3.254	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	408595429	WTSVIXNIQXQFHK-YBFXNURJSA-N	480.473	3.068	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(N)=O)c1	1531258589	JGXRDUANTLDBDK-WYMPLXKRSA-N	457.328	3.248	30	40	JGEB	
C[C@H](C#N)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	3366106	LNTVVDDQIGRJAU-CQSZACIVSA-N	451.907	3.059	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)c1	8905226	NOJCZTMPMFSGDU-JOCHJYFZSA-N	454.523	3.161	30	40	JGEB	biogenic
COc1ccc2cc([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc2c1	9824273	RPCIHJUINRCVIV-GOSISDBHSA-N	463.559	3.357	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20065889	XWDZEWPQTPMSRS-QHCPKHFHSA-N	466.534	3.010	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccs3)ccc2O1	28627999	GITNCLIIGCNDEN-KSFYIVLOSA-N	468.575	3.372	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1	32507467	JVAUAXNGUNAKIB-DZNXQGIDSA-N	468.959	3.332	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302695	PFTBVMVWABRMRQ-FDYMNBFWSA-N	495.022	3.067	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102715881	FRCOCOGLMULKRO-AYWGPLOBSA-N	450.535	3.229	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C	102878030	TXYCOEQNXQOEAH-HFEWCJDKSA-N	475.501	3.444	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	408545676	MFKDBIRKPHSAJJ-UHFFFAOYSA-N	456.351	3.314	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2C1=O	3527909	XLOLSUFOTFBVIQ-NSHDSACASA-N	457.826	3.214	30	40	JGEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3cc(C)c(O)c(C)c3)NC2=O)c([N+](=O)[O-])c1	9492285	OGMHWDBUDUERLF-KQFRHJRUSA-N	455.496	3.176	30	40	JGEB	
COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3nccs3)c2C#N)cc1OC	13424410	CKZVLEJVIIVDEJ-UHFFFAOYSA-N	452.521	3.279	30	40	JGEB	
Cc1c(/C=N/c2ccc([C@@H](O)CN3CCOCC3)cc2)c(O)n2c(nc3ccccc32)c1C#N	16249474	MAWVTINMMJELAZ-GCFUEJLLSA-N	455.518	3.489	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	100879683	QEVSHPPIKOTDGK-JROKQLJMSA-N	481.393	3.373	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	102368791	KWJOHYWDIFFNBL-AYWGPLOBSA-N	468.525	3.367	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)cc1	1531258911	OAKROZLIYKIESZ-WYMPLXKRSA-N	457.328	3.248	30	40	JGEB	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(/C=N/N=C3/C(=O)Nc4ccccc43)c2C)c1	3190683	KHJZGAROCHZDSZ-LGJNPRDNSA-N	458.474	3.443	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	6498732	KNSHKDZDVFSWJR-QMHKHESXSA-N	466.509	3.060	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)s1	8892854	RTAKXXKLEAUMDL-IBGZPJMESA-N	459.543	3.200	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OC)c(OC)c2)cc1	13110980	NVTNJVZQOPGZHW-AVRDEDQJSA-N	453.491	3.470	30	40	JGEB	
CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682188	ZXILXPXEEFNNMW-TZIWHRDSSA-N	462.296	3.130	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2C(=O)O)cc(OC)c1OC	18198274	SGCLWZXUMJLFLQ-DMZKTXOQSA-N	476.489	3.418	30	40	JGEB	
COc1ccc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	20086004	GPOSEZUGPBIBGT-PSLXWICFSA-N	478.505	3.434	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nnc1[C@H]1CCS(=O)(=O)C1	21999291	FAKABFTZTRVXEW-VKGHLNKFSA-N	478.684	3.179	30	40	JGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	32505920	YHKOGWNDECFRDZ-UHQTYDMFSA-N	461.005	3.395	30	40	JGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(F)cc3)o2)c(S(=O)(=O)N2CCOCC2)c1	33663040	CJDHPAOYKYLWRK-OEAKJJBVSA-N	474.470	3.461	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cc(S(N)(=O)=O)ccc21	100875692	GGSGPZOUSBKUSC-GYHWCHFESA-N	457.577	3.294	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102874877	BYMZYIGARVCSRK-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	102925370	QFDBDEHDCHNWHI-MRJHHRETSA-N	462.462	3.312	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	9178517	KGAJIZBXDFMING-NHFXJNLRSA-N	489.341	3.342	30	40	JGEB	
C=CCN(C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1nc2c(s1)CCCC2	21385762	YWDWHTFZIZTDMQ-UHFFFAOYSA-N	470.620	3.402	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccs3)oc12	102866255	JPCUNVMHVWTHML-YDJIHCHBSA-N	468.531	3.257	30	40	JGEB	
O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	307761601	FTOWVCPHCGGITA-LJQANCHMSA-N	465.483	3.380	30	40	JGEB	
O=C1N=C2C=CC=CN2C(=O)/C1=N\Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12	100931173	NJKNEBSHNFGPCF-HFTWOUSFSA-N	460.457	3.306	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1	102733796	LGJXBWSOQZHIRP-WOOAAIBNSA-N	459.340	3.441	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919250	PITRHCSWMSVUMF-FAJYDZGRSA-N	471.517	3.006	30	40	JGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1O	409031394	AHUGEHKNUQXZSI-RNHBDSLOSA-N	490.581	3.241	30	40	JGEB	
CSCC[C@@H](/N=C(\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)O	6131651	QGHMSZNWVDLOMT-MRXNPFEDSA-N	471.398	3.381	30	40	JGEB	
C[C@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12558612	YDSJEBYVCZGHLF-KRWDZBQOSA-N	499.618	3.090	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1	20064808	UMLJAVJIPPRLNX-HXUWFJFHSA-N	489.341	3.499	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310204	VFELLOXCGWUSJP-JOCHJYFZSA-N	454.523	3.330	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1	20569497	IZKUVSALUQSCAC-XFPJRNFQSA-N	457.523	3.268	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	26532793	YCKQIULSAQXAPP-QFIPXVFZSA-N	483.496	3.343	30	40	JGEB	
COc1ccccc1-n1c(C)nnc1SC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2	40129903	OKFPWIYHKRNXRP-UHFFFAOYSA-N	490.563	3.183	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1OC	102484482	ZRCZFZVKZZTDOJ-HFEWCJDKSA-N	492.576	3.342	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cnn1-c1ccccc1	102506258	UOELWQRNOCMLDE-SBXHHDGASA-N	490.535	3.074	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102727277	LTROSMPKYLHAIE-JBCNATCCSA-N	456.564	3.291	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	102857834	FAWLELMEAXDSAZ-OBVHCKHUSA-N	477.521	3.233	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1	409405060	GBWZSSAHXKRLRJ-BYIOMEFUSA-N	489.528	3.171	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccs1	9043820	DDLQZWLJPRHMOK-WENBPLFZSA-N	459.568	3.243	30	40	JGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Br)cc(C)cc1Br	9161337	DGVLPJHJMDWTBQ-PDXPXHEVSA-N	482.219	3.141	30	40	JGEB	
CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9793655	YAZWZFDGZNLNKP-MRXNPFEDSA-N	499.618	3.068	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CC)c2ccccc23)cc1	24147412	XKNLKHOIJIXMSK-MHZLTWQESA-N	477.561	3.136	30	40	JGEB	
C#CCN(C(=O)[C@@H](C)SCc1ncc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1	72273690	RKZOXTFEFJDLBM-RHSMWYFYSA-N	452.985	3.266	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(S(N)(=O)=O)ccc21	100874893	CFYSUVOVTKZKSO-GYHWCHFESA-N	453.545	3.439	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1	4763617	DVQVKZAYPXBBLE-GNSUPJDDSA-N	471.550	3.276	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1	4788095	RFFABSVRIIQNAI-NJDIQBRYSA-N	469.534	3.500	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	6499145	MLCKGJZKHZPWRN-QHCPKHFHSA-N	450.535	3.386	30	40	JGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789792	QMHLPEHSTBFMGO-KHNSVQFXSA-N	474.598	3.231	30	40	JGEB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)cc1	11345477	UIPZFHCXKMHXDM-JLHYYAGUSA-N	484.471	3.482	30	40	JGEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(S(=O)(=O)O)cc4)C3=O)n2)cc1	12275720	LFWTUXUTIUFDNR-NKFKGCMQSA-N	471.520	3.256	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)nnc12	12517219	NBONYXMUKUXFNQ-UHFFFAOYSA-N	462.579	3.047	30	40	JGEB	
COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)c1	13811136	ORDGDNSXPLCIPH-KKYBAHIESA-N	459.552	3.111	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)nnc1C1CCCCC1	14202357	DSOVMWBZPVGIOM-UHFFFAOYSA-N	463.629	3.459	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192910	KKFJLCILGNKHBT-VWLOTQADSA-N	467.953	3.391	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101294436	JLIKMTUVMKOADR-SBXHHDGASA-N	462.546	3.395	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	102369038	JEIPCZWSTWQZMZ-AYWGPLOBSA-N	450.535	3.228	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1	102505753	VFBPIVHPFKAGDS-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC	102888905	YKODINDEQMLVMA-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CCCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	102920661	FHBUYYXLFLZSPI-FAJYDZGRSA-N	471.517	3.469	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C	102925743	SNDGNSKURRRQCY-AYWGPLOBSA-N	450.535	3.148	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)s1	224301714	FRUOJOHLBZNYLH-UHFFFAOYSA-N	452.627	3.305	30	40	JGEB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)c1	226860837	NWWIIWOXACNUJG-UHFFFAOYSA-N	476.806	3.016	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCC(=O)O)C1=O	409051207	AGAHOKOLOHWNNB-PDGQHHTCSA-N	467.499	3.320	30	40	JGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1ccccc1Cl	8816614	OLROOZPVFUJUJY-AUEPDCJTSA-N	487.745	3.334	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cc3cccc(OC)c3o2)C(=O)C(=O)N1CCN1CCOCC1	9240579	SAMHALVUNVFZDW-ZHHPLPSFSA-N	492.528	3.204	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21	9670123	INDVUJNVCNPKPL-QGZVFWFLSA-N	486.619	3.363	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)n(-c2cccc(F)c2)c1C	12520882	NIFWPDOVEYLIQV-UHFFFAOYSA-N	484.509	3.272	30	40	JGEB	
C=C(COC(C)=O)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	16039861	PFNURIKAZGDCKX-CDNPAEQRSA-N	452.459	3.247	30	40	JGEB	biogenic
COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)nc(O)c2C#N)c1	36611441	MAUUZRMIMLSCGS-UHFFFAOYSA-N	492.586	3.381	30	40	JGEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c1	222569231	MZVTUWFRCRXSIG-QGZVFWFLSA-N	469.563	3.298	30	40	JGEB	
C[C@H](Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O	409355497	CGBZLKVTXRJWMF-VIFPVBQESA-N	466.675	3.252	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1	9094990	MAVRZNJIHSZKPW-UHFFFAOYSA-N	473.620	3.364	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	9374723	QRNSALVSMSAEKX-QKKBWIMNSA-N	451.475	3.021	30	40	JGEB	
CCn1c(SC/C(O)=N/[C@H](C)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	13039697	OWFGBHUWNSYULU-OAHLLOKOSA-N	454.618	3.170	30	40	JGEB	
COC(=O)c1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCCCO)C1=O	17084588	HFKRKBKWSDSBNB-FYTMPNSFSA-N	455.536	3.206	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1	18115275	PPKGVQPBFWGGTB-LIJORCRASA-N	469.519	3.240	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1OC	19938581	PEYHAZOQTZUSHM-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
COc1cc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	20189460	BKRXNRGMDBNTHG-QQZVZAMGSA-N	478.545	3.101	30	40	JGEB	
O=C(COC(=O)c1cc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	23034172	OEDFJDXFXSYJLL-UHFFFAOYSA-N	457.533	3.167	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	23865135	YJBCADKVNRUKEJ-UHFFFAOYSA-N	466.607	3.081	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OC)=C(C)N=3)cc1	27016066	AKMWJCSJKFOPSP-QFVBLGFASA-N	460.555	3.281	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	102604722	FWGIEQAYCXSQSJ-YDJIHCHBSA-N	495.513	3.261	30	40	JGEB	
N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	103452902	IGJOEJWUZFXGJU-AZPGRJICSA-N	486.553	3.186	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	169693570	NIKGDTUCQBHUSZ-SKVLZSBVSA-N	457.523	3.356	30	40	JGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1cccc(F)c1	409348321	OUUNOEAFYJWCMG-UHFFFAOYSA-N	462.437	3.150	30	40	JGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	8450535	NPGKYGXKDPVAAR-HAVVHWLPSA-N	491.569	3.092	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	16735076	IGRVDCVTTMGXMO-CMJOXMDJSA-N	496.560	3.176	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCN1CCOCC1	20171416	AYAXXORAMDCGKN-JOCHJYFZSA-N	454.498	3.135	30	40	JGEB	
Cc1cc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)ccc1Br	23845901	KYOANXGHAYLTQF-IBGZPJMESA-N	452.349	3.468	30	40	JGEB	
N#Cc1ccc(CN2CCCN(CC(=O)Nc3cc4c(cc3Br)OCCO4)CC2)cc1	39791505	YKUQCZORJQDJLL-UHFFFAOYSA-N	485.382	3.238	30	40	JGEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(F)cc1	59536209	OJZOOYFZQACDAI-DNTJNYDQSA-N	459.284	3.185	30	40	JGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c2ccccc21	96300118	FCXAHKJGOQUZIQ-CDSYHYPYSA-N	480.362	3.365	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)n(C)c(=O)n4C)C[C@H]1C)C2=O	524730901	BIENJRZDAFTOBA-YDBLSZJJSA-N	497.935	3.466	30	40	JGEB	biogenic
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	9312125	BUEGZLXPAHQKFY-MWTRTKDXSA-N	478.545	3.327	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	9312854	SBDOOCKTVURKQB-MOBKVPTQSA-N	454.523	3.091	30	40	JGEB	
CCOC(=O)c1sc(N/N=C(\C(C)=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C	9404775	CDSGOLAOJGXQET-XQNSMLJCSA-N	490.494	3.314	30	40	JGEB	
C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1	13817233	OPFFZCKXSGUCCI-CPIFZSQSSA-N	458.470	3.155	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCN1CCOCC1	20057918	RTLWRRHBNZUMLY-OAQYLSRUSA-N	456.926	3.259	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20065916	DZPYTQLGBNPHJG-DEOSSOPVSA-N	496.560	3.100	30	40	JGEB	
C[C@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	69538125	JPCNEQJKRFYRDI-REOCQWMISA-N	483.638	3.236	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306065	MQATVHVCRGVGAC-XWGOGYMWSA-N	454.932	3.160	30	40	JGEB	
CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(N)=O	409223758	HENBZHTVDCAQLR-AWQFTUOYSA-N	469.235	3.213	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O	409315752	WTBHMNKVAWIOEI-UHFFFAOYSA-N	489.282	3.365	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)CCN2C(=O)COc3ccccc32)n(-c2ccccc2)c1C	10377004	MJSZLHNBCFQZSP-UHFFFAOYSA-N	472.501	3.263	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	11913797	FFKRXHOFKMRJIZ-HRAATJIYSA-N	471.506	3.156	30	40	JGEB	
COc1cc(/N=C(/C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC	13399833	FVQAZGYWLIWZRF-UCQKPKSFSA-N	455.964	3.326	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccncc2)cc2c1OCO2	96335846	BAGLVPCYEPDWQX-QFIPXVFZSA-N	488.452	3.326	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101294137	NKGVSIQHHGVYGC-AYWGPLOBSA-N	466.534	3.297	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(N)=O)c2ccccc12	409276429	RAJYAWKULWSWBG-UHFFFAOYSA-N	466.339	3.352	30	40	JGEB	
COc1cc(/C=C/C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)ccc1OCC#N	3353041	RIMNLJQOBBUJNA-XVNBXDOJSA-N	470.279	3.125	30	40	JGEB	
Cn1c(N/N=C/c2c(Cl)cccc2Cl)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	8817317	FLSVQSDZIVRHRY-BHGWPJFGSA-N	457.321	3.235	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccco1	8837251	CZJGRRIAFKMXAL-IBGZPJMESA-N	475.339	3.343	30	40	JGEB	
N#Cc1nc(Cl)c(Cl)c(NN/C(O)=N/S(=O)(=O)Oc2cccc(F)c2)c1Cl	8867342	ZYYUQDQMYRCWFN-UHFFFAOYSA-N	454.654	3.207	30	40	JGEB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1OC	13164613	NRQHFQDIKRZYIY-LJQANCHMSA-N	477.546	3.188	30	40	JGEB	
CCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccc(O)c(O)c3)C2=O)cc1	13303572	UFPDTFMODRGZGI-NZYROCMPSA-N	456.524	3.200	30	40	JGEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1O	18198999	JNNVPOVJMMIKHR-RCDICMHDSA-N	463.494	3.007	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(C)c(C)c2c1=O	20894968	SPGCLYYPSSSMHP-ZDUSSCGKSA-N	478.621	3.028	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1	102505644	NGSZPYRFKACNRG-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl	102528859	GOGWNLOPNIVJCD-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	102864991	MTFUSSQNXZJZPQ-YDJIHCHBSA-N	450.426	3.442	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(I)cc1	102883110	ZRTJSSPKRQJDGE-IBOXJLQUSA-N	467.259	3.261	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	8951706	SHJQXFHYWDUKAI-DWIQZEFJSA-N	451.551	3.279	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	9282166	IVKPBUNCZJZILD-DEOSSOPVSA-N	496.560	3.100	30	40	JGEB	
O=C(COC(=O)/C=C/c1cccs1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	15911731	HAMNOLLZDKEVLE-ZHACJKMWSA-N	461.565	3.194	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(OC)c2OC)cc1OC	18199008	WEZIFRWSSKSWCV-PEBXRYMYSA-N	477.521	3.310	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccnc1	20149912	IBMVCXBJZPSWKK-NRFANRHFSA-N	468.554	3.123	30	40	JGEB	
C=CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2CCCC)SC1=S	100508960	MEQCCKKBUIMUHT-IKBKFCNISA-N	475.686	3.172	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O	102535806	BLVGBIANYRCDCD-ZHHPLPSFSA-N	468.550	3.481	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I	408768644	IHBUNUGKWWDYTB-LFIBNONCSA-N	486.265	3.278	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cnn1-c1ccccc1	8834939	JZHZNXLYUODODL-DEOSSOPVSA-N	490.535	3.230	30	40	JGEB	
N#Cc1ccnc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)c1	12999589	AABKOPZBFYNJLQ-QFIPXVFZSA-N	484.585	3.186	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)c1C	20193272	STFKRVIOYJWOPC-OAQYLSRUSA-N	468.554	3.123	30	40	JGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1)S(C)(=O)=O	20459313	RACMKXIZDFXODX-UHFFFAOYSA-N	486.575	3.087	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cc1	23990241	JKYUWNBTHMBJNO-UHFFFAOYSA-N	497.627	3.091	30	40	JGEB	
CN(C)CCN(Cc1ccc(C#N)cc1)Cn1nc([C@@H]2COc3ccccc3O2)n(C)c1=S	48275248	NIFBIWFOACJION-QFIPXVFZSA-N	464.595	3.357	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@H]3C(C(=O)CC/C=C/C)=C(O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	100064957	AWAWQVBWAWCQSJ-WZGFFUSHSA-N	498.572	3.478	30	40	JGEB	biogenic,in-vitro
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103556970	WANWSAWPRCZBGT-FSUYPAMOSA-N	468.594	3.058	30	40	JGEB	
C=CCOc1c(CC=C)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	108169661	FBPPPYPNIPXEJT-PDGQHHTCSA-N	452.463	3.461	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1OC	4765986	UREYGGMYDYSRCB-WHIIXXIBSA-N	457.523	3.268	30	40	JGEB	
C=CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12	8299432	FZWHFFNQCPORPA-CJRSTVEYSA-N	457.534	3.243	30	40	JGEB	biogenic,in-vitro
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	8827254	LVLPBEZCNHYLAE-OAQYLSRUSA-N	490.472	3.500	30	40	JGEB	
COc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1	13096080	AAKKKXQVKVPRBP-UHFFFAOYSA-N	458.584	3.017	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(F)cc1	20219732	KEUCHWQWYUNXNX-OAQYLSRUSA-N	471.529	3.477	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)o1	20308659	UJABQQCBFHZNMO-JOCHJYFZSA-N	472.513	3.425	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nnc1[C@H]1CCS(=O)(=O)C1	21999296	FAKABFTZTRVXEW-MRXVHASRSA-N	478.684	3.179	30	40	JGEB	
CC(C)[C@@H](NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCCO2	23247986	OIOJFEHISXYFLN-HHHXNRCGSA-N	462.594	3.351	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	35465705	JNZBACSLMIGXCA-KTYHHJNXSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
C=CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OC)c(CN2CCOCC2)c1	36612381	ISXBDQLMGHJKRD-XMMPIXPASA-N	478.545	3.300	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c3ccccc3ccc21	100909998	RZPRKHVKUJHWCL-QPLCGJKRSA-N	491.594	3.251	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c(OC)c1	102752400	OXFLQLRLRJOXGO-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)o1	409130856	VECNPLYDLLDUFB-WQRHYEAKSA-N	463.512	3.330	30	40	JGEB	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089050	FITFJYXJRDHVFM-AESBWLSSSA-N	494.632	3.365	30	40	JGEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])c2C)cc1	9137111	XNZOGWQLHWSBMW-ZMOGYAJESA-N	485.522	3.272	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc([N+](=O)[O-])cc4)n(Cc4ccco4)c3nc12	9222228	QGERYCGDKSQVGP-XAYXJRQQSA-N	480.440	3.120	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	17160705	WHZBPDIUVNFPGR-JOCHJYFZSA-N	454.498	3.053	30	40	JGEB	
COC(=O)[C@@H](Cc1nc2ccc(Cl)cc2[nH]c1=O)/C(=N/O)C(=O)Nc1cccc(Cl)c1C	17211569	NBNCDUOTPUPHKN-ZUCMRQJKSA-N	477.304	3.339	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	20229566	CNMLIKRKUVHAKE-OAQYLSRUSA-N	451.479	3.300	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32507481	OBBVGEPFUJGKLY-LHUFXSHWSA-N	456.923	3.462	30	40	JGEB	
O=C(O)[C@@H](CCS)N(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104072668	PWTZICDTNAHOGC-CYBMUJFWSA-N	467.372	3.231	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1OC	409045264	FYQVMGWXMWSDNE-OVBWCSPXSA-N	492.313	3.086	30	40	JGEB	
CCOC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409358792	MAYSPXDWZMMULQ-UHFFFAOYSA-N	480.702	3.342	30	40	JGEB	
C#CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409405561	HVJLNMJFGJYKDZ-LWWSYDQCSA-N	463.715	3.264	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCCC2	3313868	IVODCWMCSFKQRU-UHFFFAOYSA-N	487.603	3.469	30	40	JGEB	aggregator
C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	9129867	ZTHYPRKGWRGIEA-UHFFFAOYSA-N	491.038	3.488	30	40	JGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1	9579811	QYIYVLLMNGJNEG-HXUWFJFHSA-N	457.534	3.333	30	40	JGEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12594396	RPNJFLNQTXDAMS-VWLOTQADSA-N	453.498	3.350	30	40	JGEB	
Cc1ccc(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)c(Br)c1	13568754	CFPZYLBJNDIGFI-UHFFFAOYSA-N	451.327	3.364	30	40	JGEB	
CCN(CC)C(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)CC1	32911849	OTHGKSSEHVOWGD-UHFFFAOYSA-N	468.577	3.182	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	37226451	UYWLSMCQPCLZDG-VOQZNFBZSA-N	462.502	3.024	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318751	QMJZLOULHKSYNP-SCQYRGFBSA-N	450.969	3.193	30	40	JGEB	
CC(=O)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409355448	CLNGDYBRUIMCGX-UHFFFAOYSA-N	481.100	3.435	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	6499080	LWFOGUPIRQGHOX-XMMPIXPASA-N	462.546	3.470	30	40	JGEB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	9112672	HWWDNHGBDWULHC-FVDSYPCUSA-N	475.574	3.060	30	40	JGEB	
CN(C)c1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1	16956485	DJUGKYFULSDRIC-HZHRSRAPSA-N	471.608	3.343	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150208	GHAKKNKZAWLOSL-HXUWFJFHSA-N	455.580	3.369	30	40	JGEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	20795274	IVMBOPDLVLXFPV-INIZCTEOSA-N	459.472	3.160	30	40	JGEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)OCC=C)/C(=N\O)C[C@@]1(C)O	36040201	QWGGBHGFMADIOT-HKEMVGRTSA-N	466.328	3.208	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c(C)cc(C)cc21	100909592	DWZMXZGYIOXAJL-VHXPQNKSSA-N	471.604	3.268	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102718120	NYMWOPUDCLACJK-NHFXJNLRSA-N	483.546	3.482	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918531	CXHGWWJVUPMWKJ-MYUXXYNQSA-N	471.642	3.468	30	40	JGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccc(I)cc1	408537805	XJOSECBELDKQAQ-GFCCVEGCSA-N	451.195	3.032	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409350093	SLJMLNCNPNIJSL-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)C[C@@](C)(O)C=C[C@@H](O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	1082881196	UKQNIEMKORIOQM-VAHNFSNHSA-N	451.607	3.167	30	40	JGEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)CC1	9847270	GABNKBRNBMOVNV-UHFFFAOYSA-N	471.542	3.044	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2(N3CCCCC3)CCCCC2)CC1	16060093	UJOMOKGSANAPHR-UHFFFAOYSA-N	472.655	3.264	30	40	JGEB	
C/N=C1/S/C(=C\c2cc(Br)c(OCC#N)c(I)c2)C(=O)N1C	59104650	DYIYQUXUHSRPOE-YEVUBHQRSA-N	492.136	3.488	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(Br)ccc21	100875290	OAIRNKZJQWCODQ-LNVKXUELSA-N	468.332	3.493	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1OC	408728181	IUCGJMVPLFESSQ-KPXZCJQESA-N	492.313	3.230	30	40	JGEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCC(=O)N1CCOCC1	409009627	HANREFFPCQYVNU-PXLXIMEGSA-N	497.573	3.223	30	40	JGEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1cccc(F)c1	409364694	YANPBGUJQXEXNP-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
C=CCN1C[C@@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	1531027	KORNTPPJEAJQIU-RRPUWOKSSA-N	451.615	3.194	30	40	JGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	8825982	FDCRMTFNVBITLV-UHFFFAOYSA-N	476.986	3.263	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc([N+](=O)[O-])cc1	8837630	UTROAOJQMAMUFQ-IAMBOQNYSA-N	477.521	3.314	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1	12469094	XCYNMUYBPFYEKN-FDHBPBSMSA-N	485.562	3.148	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2	13721133	XMVSIMHGKXEUII-HPHQPOJZSA-N	468.915	3.123	30	40	JGEB	
Ic1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1	16430350	DQPYJDSVSPGBEA-DEDYPNTBSA-N	481.342	3.496	30	40	JGEB	
O=C1Nc2cc([N+](=O)[O-])ccc2N[C@H]1/C(=N/Nc1ccccc1)[C@H](O)c1cccc([N+](=O)[O-])c1	17215325	RKTAPZMROCFGAE-FSTCLIKMSA-N	462.422	3.437	30	40	JGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@@H]1C2	20612368	HKCGPXDYAIWCMR-RMUNQMPPSA-N	468.594	3.060	30	40	JGEB	biogenic
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505914	YHKOGWNDECFRDZ-IKXRYLQMSA-N	461.005	3.395	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1	35361692	AVWHLLQHZUAUMK-GOSISDBHSA-N	476.558	3.302	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1	72191750	FQHXCSFJCLYKLT-UHFFFAOYSA-N	472.596	3.207	30	40	JGEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408537732	WVJZRWDIXYJXMX-MRXNPFEDSA-N	458.268	3.227	30	40	JGEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br	408879375	FQOYGZNIITWVCJ-NVNXTCNLSA-N	450.289	3.344	30	40	JGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OC	408993701	XDPLNZIBAGQEOF-MOSHPQCFSA-N	478.501	3.204	30	40	JGEB	
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(Br)cc(Br)c1O	409055632	JQFLUQZXCNBJPR-CEGUTDFZSA-N	466.129	3.304	30	40	JGEB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	708065	DLWHSWMQKUVFPL-CLOGCQCWSA-N	451.478	3.397	30	40	JGEB	
COc1cc(C(=O)N[C@H](C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc(OC)c1OC	13074046	FJIDUTRUTXULPM-BRABVMKYSA-N	496.560	3.255	30	40	JGEB	
COc1ccc(C(=O)[C@@H]2/C(=N/N)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1	32593338	XGBLNFNXYJCJJJ-NNYKZGHDSA-N	459.502	3.307	30	40	JGEB	
C=CCn1c(Cc2csc(NC(=O)[C@@H](C)NS(=O)(=O)/C=C/c3ccccc3)n2)n[nH]c1=S	32787057	JMUURYBTMSELFP-CFRMROPGSA-N	490.636	3.091	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC	409090484	NKTSQTVPJBNXDZ-UVTDQMKNSA-N	470.332	3.170	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O	409286706	ZKMGGYFYKISVIC-NSHDSACASA-N	460.284	3.210	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4788350	IHCFMTBDKISOGP-BAXPTACRSA-N	492.912	3.051	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1C	9210203	BYFORZSAYOXDLA-HXUWFJFHSA-N	466.494	3.185	30	40	JGEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(=O)O	9296518	SWLYHIZOPNEILL-PCLIKHOPSA-N	483.573	3.160	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	20265564	VUKJKRXOLFOPMF-DEOSSOPVSA-N	478.545	3.171	30	40	JGEB	
COc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1OC(=O)c1ccccc1OC	27525699	FHKYQERNKXKPFI-ZMOGYAJESA-N	451.483	3.145	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)cc1	100428064	YLJCJVKHAIOQFD-YDJIHCHBSA-N	452.463	3.099	30	40	JGEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312401	ZTLQHPKOPDAJSI-SCQYRGFBSA-N	450.969	3.329	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315399	NCKFJGJSNNOZTF-YVQFLURJSA-N	482.986	3.198	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1F	102009754	SLGPQTUFHNJITN-XWRIVVANSA-N	459.514	3.407	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC	409128782	KWZXISSYAJIZEI-OAHLLOKOSA-N	452.301	3.321	30	40	JGEB	
CCOC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1nnc(-c2ccc(OC)cc2)n1C	8837668	GFANJNMLGVNUPV-PTGBLXJZSA-N	456.484	3.480	30	40	JGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccc(Br)c1	9138569	JPMZLLQCCAPAHM-DEDYPNTBSA-N	483.344	3.214	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556987	HUGVNHCOMFJUOF-PPHZAIPVSA-N	458.514	3.439	30	40	JGEB	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	17197227	KBDSLGBFQAGHBE-HONBIHGFSA-N	470.518	3.137	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	18061126	CXTBOKKLPAUSDI-HSZRJFAPSA-N	482.533	3.005	30	40	JGEB	
CSCc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35351415	BHIFJXMKEAEICY-UHFFFAOYSA-N	457.581	3.009	30	40	JGEB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	70700260	ZORLAUXHJZVUJM-FKAJKPCYSA-N	458.555	3.290	30	40	JGEB	biogenic
C#CCOc1ccc(CCNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1	72278422	AGZCTKPQIRURMP-UHFFFAOYSA-N	466.559	3.150	30	40	JGEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OCC)cc2)S1	100553673	MJZBXLVKKZBHHZ-KHUIZHDGSA-N	455.536	3.472	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1OC	101313062	CHWHMZTXVISXSY-CVGGIDTCSA-N	474.604	3.165	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102595747	WWCKRNXZCKFJOO-YDJIHCHBSA-N	468.466	3.267	30	40	JGEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	120706341	AUDPKCCPWYXNEV-QVJFAUEHSA-N	478.557	3.070	30	40	JGEB	
Cc1c(NN=C2C(=O)N(c3ccccc3)C(=N)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	2267696	UIWLREHRVHHNLO-UHFFFAOYSA-N	493.527	3.267	30	40	JGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)c1ccccc1[N+](=O)[O-]	3211913	VJXICZIFVPBWHK-UHFFFAOYSA-N	455.883	3.229	30	40	JGEB	
Cc1c(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C	8686092	XYQSUONEEVPZIW-UHFFFAOYSA-N	460.877	3.097	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)cc1	9019808	MTEDQOMDHBDNET-XMMPIXPASA-N	496.560	3.013	30	40	JGEB	
Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc12	14022206	IMIIEFYUTVZQKR-UHFFFAOYSA-N	471.608	3.081	30	40	JGEB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCN(c3ccccc3)CC2)cc1	22999037	BOGZGJPEDFHOBV-MHZLTWQESA-N	496.615	3.242	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Cn2nnc3ccccc32)cc1	35361653	FACQONNPRAODAF-UHFFFAOYSA-N	474.546	3.203	30	40	JGEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)CC2)c(F)c1	58176599	SBIOZUMPRCQLEW-OAQYLSRUSA-N	481.572	3.258	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1cccc(C)c1	96306069	LGAAZHFAOKAKDC-GHTZIAJQSA-N	459.531	3.460	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309695	LDERQBZTLFCJRA-CGBUHXTESA-N	455.001	3.004	30	40	JGEB	
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(C#N)c5)n4)CO[C@H]23)cc1	5434068	RYYMGSHRSSCQMT-WBADGQHESA-N	473.489	3.219	30	40	JGEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	6460085	PHQWRRPGYVAGSM-DYESRHJHSA-N	466.446	3.123	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	8838086	BYMXFAJJNAVMGV-OAQYLSRUSA-N	490.472	3.500	30	40	JGEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN1CCOCC1	9007562	UDQLJQQIFHXVAK-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2OC)OCO3)C1	9046697	DLCGTRRSJFARFD-MDZDMXLPSA-N	454.499	3.004	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556782	JXUMFTYMOZGGTC-QYBDOPJKSA-N	464.493	3.494	30	40	JGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1	10257518	PVBNRXMBRWAQJE-SFHVURJKSA-N	480.586	3.398	30	40	JGEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)CC2)c1	12781155	VCBURLVGSZDULK-UHFFFAOYSA-N	474.542	3.480	30	40	JGEB	
COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C#N)cc2)c(OC)c1	15396023	UWWNYUGRTDZVPB-UHFFFAOYSA-N	451.504	3.409	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	20267696	DXBCACJXGFVHHC-QHCPKHFHSA-N	498.963	3.412	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)c(OC)c1	20569485	CTIRFMRWNXVNFA-XFPJRNFQSA-N	487.549	3.277	30	40	JGEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1	20891524	KYADFMADXBJGRJ-UHFFFAOYSA-N	463.534	3.065	30	40	JGEB	
C#Cc1cccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cccc(C#C)c3)c(OC)cc2F)c1	48289500	ZSPCBZCYNHWWHH-UHFFFAOYSA-N	484.530	3.399	30	40	JGEB	
COCCN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1	95117225	JNMYVUOENHTMCW-HXUWFJFHSA-N	480.586	3.443	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	102503295	JATHTNZAYFCTST-MOBKVPTQSA-N	470.953	3.411	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8695045	DTVSYYQGGSBRKR-QFIPXVFZSA-N	465.506	3.204	30	40	JGEB	
CCn1c(SC/C(O)=N/[C@@H](C)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	13039696	OWFGBHUWNSYULU-HNNXBMFYSA-N	454.618	3.170	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC	18198623	JQGLUZWKGPWUNU-ZLOXQWCVSA-N	491.460	3.348	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc([N+](=O)[O-])c1	20219230	DYQDOELTPLVXCE-JOCHJYFZSA-N	477.521	3.471	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccs1	20219719	ACUWOZXOPCDCJW-IBGZPJMESA-N	459.568	3.400	30	40	JGEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CN1C(=O)c3ccc([N+](=O)[O-])cc3C1=O)CCCC2	24569674	MGUCLNWKSRVSGE-UHFFFAOYSA-N	469.457	3.371	30	40	JGEB	
COC(=O)/C=C1/S/C(=N\Nc2nc3sc4c(c3c(=O)[nH]2)CCCC4)N(c2ccccc2)C1=O	26571424	SYDHYTUOLBTCNJ-KCPGCSBXSA-N	481.559	3.383	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1	101062527	NXLICWJQOHXNJO-NHFXJNLRSA-N	489.341	3.342	30	40	JGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	102736431	XMEGQRVEIHDAIR-NHFXJNLRSA-N	452.898	3.452	30	40	JGEB	
O=C(COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	409403968	NYJLKGSDXFYJRS-UHFFFAOYSA-N	468.513	3.183	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1	3243031	MVVGXBONKRMWAD-UHFFFAOYSA-N	477.542	3.269	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	13592789	DVSBXIZGXWTVRL-IMRHEYAYSA-N	485.034	3.421	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1	19852512	RYMYCXHCMLKMER-UHFFFAOYSA-N	470.624	3.459	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	20267694	DXBCACJXGFVHHC-HSZRJFAPSA-N	498.963	3.412	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCC3	34695889	AQXKJIINWYQZKQ-UHFFFAOYSA-N	453.545	3.439	30	40	JGEB	
CCCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2c1=O	34851942	GXUPOWQOJCQBGQ-UHFFFAOYSA-N	481.578	3.310	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8779537	WPQNRPQCBLNPKF-QFIPXVFZSA-N	454.523	3.287	30	40	JGEB	
C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	9509234	DWIRNKIFYYAHMF-UHFFFAOYSA-N	451.508	3.484	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1OC	13568672	YBHOOQNQKPTCKR-HOCLYGCPSA-N	451.475	3.445	30	40	JGEB	
COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[C@H]2CO)cc1	72321328	CQTWJVLIOPEVFH-AOYPEHQESA-N	471.513	3.280	30	40	JGEB	biogenic,in-vitro
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	85412834	IOQKCPZHNVDIGF-KSFYIVLOSA-N	497.500	3.198	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310068	HFIFIBHLVKRRLN-GREVDYEHSA-N	466.968	3.272	30	40	JGEB	
O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409237223	ILNTWVRDVDRVAZ-UYRXBGFRSA-N	457.939	3.469	30	40	JGEB	
O=C(COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1)N1CCOCC1	1531383332	FUAUHDDDOVCYGA-MTDXEUNCSA-N	468.513	3.183	30	40	JGEB	
CCC(=O)O[C@]1(C(=O)COC(C)=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	1569985090	KJYZDNSUFNSFOL-KRCOAZGHSA-N	490.568	3.427	30	40	JGEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccccc3n2Cc2ccccc2)n1	6198999	WIUUMLOEKNYYPM-HNNXBMFYSA-N	465.922	3.422	30	40	JGEB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1	8774651	UCDJKFZKUWJFOG-UHFFFAOYSA-N	472.592	3.089	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	9046753	UKNFVBLZHRYYQH-NHFXJNLRSA-N	471.897	3.002	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cc(OC)ccc1OC	9065184	MHGSGMHKLKTTLD-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1OC	9185070	OHTMGUPELNQSSG-GOSISDBHSA-N	459.568	3.307	30	40	JGEB	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)ccc1O	9319494	HLTXTGOKCPVJEQ-CTJICSLTSA-N	477.340	3.114	30	40	JGEB	
COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1OC	9561994	FROZOLPTDDZQHF-UHFFFAOYSA-N	454.479	3.014	30	40	JGEB	
COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)ccc2c1	9941818	AIJUWEFWORBFDT-UHFFFAOYSA-N	463.559	3.437	30	40	JGEB	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	9962493	JOSHUAOBHFKLHI-UHFFFAOYSA-N	474.517	3.423	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	19938436	DPVAZMXKROQIKF-QHCPKHFHSA-N	462.502	3.352	30	40	JGEB	
O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccc(F)cc2)CC1	100428860	CFJLBLVRLJQLDF-UHFFFAOYSA-N	498.599	3.469	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312660	GKZRPZNTOJMUIO-DGJSXLQFSA-N	496.994	3.038	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	102523644	WEVRXJFBRDWISO-MRJHHRETSA-N	456.564	3.291	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	409071160	FICQSNGXESFULT-RCCKNPSSSA-N	488.496	3.279	30	40	JGEB	
N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	3022681	GWKOYYOMMPRSTK-QZUPYORJSA-N	462.487	3.167	30	40	JGEB	
CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(C#N)c4)cc3C2=O)cc1	3359641	ITBAYUTZZVBLLE-UHFFFAOYSA-N	482.452	3.113	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8743945	PUIBNNXBEPEJQQ-AYWGPLOBSA-N	498.576	3.485	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1	13120996	RNBJGQYTRYGJHU-UHFFFAOYSA-N	491.598	3.030	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nnc1-c1ccncc1	14115709	OHPPHKNGZOUQOT-UHFFFAOYSA-N	451.552	3.220	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1	34889271	MNIZQDXAFCMWKS-QGZVFWFLSA-N	488.997	3.302	30	40	JGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2cccs2)CC1	36452469	VUJMZVCNDPIRNO-OAHLLOKOSA-N	478.665	3.284	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735176	XSPWNSRWSILMQJ-IYGWJSLMSA-N	463.578	3.449	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1	102872291	HNLVZSZYXBQAJL-YDJIHCHBSA-N	471.897	3.002	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC#N	408854164	YWKBYRUROBMKDN-RIYZIHGNSA-N	474.242	3.166	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC	409241270	JXRFGSKOFXTMLY-GXDHUFHOSA-N	454.264	3.005	30	40	JGEB	
Cc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2cc(C)on2)no1	3114733	GHQVFDBADSAZJS-UHFFFAOYSA-N	450.242	3.398	30	40	JGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	9456034	XHXAFWUJUVYSLH-GOSISDBHSA-N	480.458	3.309	30	40	JGEB	
COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O	28295071	KDKTYXJSMUCYRC-PPAWOMOGSA-N	456.505	3.398	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302721	DWTLTCLEKBLYSB-HDLZPDMHSA-N	479.023	3.231	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(F)c3)oc12	102864082	LZYXPGPVTXSFEP-HOGKFDNTSA-N	480.492	3.334	30	40	JGEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222791557	DQDWFOSLALMEBK-GOSISDBHSA-N	492.041	3.290	30	40	JGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)s1	223197312	HCBBNTMZPPLTRU-UHFFFAOYSA-N	477.431	3.292	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c([N+](=O)[O-])c1	1531242267	ADGCORNYCTYYMX-LSHDLFTRSA-N	489.282	3.365	30	40	JGEB	
O=C1Nc2ccccc2/C1=N\Nc1nc2nonc2nc1Nc1ccc(Br)cc1	8816695	HRXZWOPUBUGJGC-UHFFFAOYSA-N	451.244	3.287	30	40	JGEB	
CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	9730670	HKIXVDRXUGHRAQ-JOCHJYFZSA-N	475.339	3.434	30	40	JGEB	
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13987153	QDLZWDAANFJDAZ-UHFFFAOYSA-N	476.558	3.193	30	40	JGEB	
CCc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1	24449514	JNYUCJXKEMALFX-UHFFFAOYSA-N	480.508	3.070	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	33834378	CKSSBJZTFUVEOX-UPKQVVFYSA-N	471.550	3.278	30	40	JGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3CC[C@H](C3=O)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	104151165	XIMIIHWJGBEWPY-COPRSSIGSA-N	478.588	3.256	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C2/CC[C@@H]3C[C@@H]3CC/C2=N\NS(=O)(=O)c2ccc(C)cc2)cc1	104153481	KWRPUWORZSRKKW-BKBLZAMUSA-N	488.635	3.482	30	40	JGEB	
COc1ccccc1N(CC(=O)NCc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1	521764699	RLJOFWGDNRWODG-UHFFFAOYSA-N	453.495	3.218	30	40	JGEB	
COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406267	ZSSOMPVWDZRFMK-UQRWVXEISA-N	460.486	3.384	30	40	JGEB	biogenic
Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)N(Cc3ccccc3)[C@@](C#N)(CO)C2)cc1	725343311	CERYWAAUUQJBTC-IZZNHLLZSA-N	461.587	3.498	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	8827061	RKBVMYMZLHKPOX-QHCPKHFHSA-N	475.501	3.332	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	19897791	SNTFOVQTBXOICW-MHZLTWQESA-N	471.513	3.260	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	20219546	AHTITCOJLRXJKF-JOCHJYFZSA-N	462.550	3.490	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20439051	OXFKHSJUXCHKAV-HHHXNRCGSA-N	473.529	3.484	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	32502949	RRSRTKGOMUVLCG-JFHYSVCESA-N	480.995	3.201	30	40	JGEB	
C=CCn1/c(=N\C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21	100875939	JMQRBDVFOPILJC-DNBHMOQGSA-N	488.587	3.459	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c(OC)c1	102750875	KDWXUAYUTRFDOF-NHFXJNLRSA-N	453.520	3.474	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102925136	QAGYGDTWJGPZGM-YDJIHCHBSA-N	482.562	3.486	30	40	JGEB	
CCOC(=O)c1sc(N/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)c(C#N)c1C	408530702	JLHKAJIOSPJJLU-XNTDXEJSSA-N	452.492	3.301	30	40	JGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408815325	QBSKVCQQZYNBAZ-GZTJUZNOSA-N	455.264	3.136	30	40	JGEB	
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(Br)cc(Br)c1O	409055640	JQFLUQZXCNBJPR-MJOZPOTKSA-N	466.129	3.304	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC	4767424	UGLSUCKRRFVCHF-VIZZQPHQSA-N	457.523	3.268	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	8827255	LVLPBEZCNHYLAE-NRFANRHFSA-N	490.472	3.500	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8859373	VRGQFIDLMQZYKC-QFIPXVFZSA-N	486.590	3.456	30	40	JGEB	
COc1ccc(/C=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(OC)c1OC	9439898	FMRBOMKTWUUVJH-KOEQRZSOSA-N	489.594	3.084	30	40	JGEB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	15904535	OZOLBMOKCFQARB-GOSISDBHSA-N	492.623	3.021	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1	32506735	IPVKQARMVIBFKI-QNWGQDPCSA-N	495.420	3.302	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Br)cc1	100885255	XYVKHSJRPUFYAB-SJTPKYKMSA-N	451.367	3.364	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	102931407	MGVDXDFFLOVNJK-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N	409355842	DUEINXUTDUCUKM-UHFFFAOYSA-N	471.429	3.352	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1C	8837345	QMZBSVAHVKPHKD-LJQANCHMSA-N	468.535	3.345	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	8987056	BEAVVXXONJVHRW-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21	9320504	OHIMCCGJLVANSN-OAWJJLAXSA-N	471.513	3.103	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Br)cc1	13041540	XYVKHSJRPUFYAB-HYLQGWQCSA-N	451.367	3.364	30	40	JGEB	
COc1cc(/C=C2\CC/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C2=O)ccc1OCC(=O)O	13914378	JVSVCADPZHFSFV-BEQMOXJMSA-N	468.458	3.461	30	40	JGEB	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1	16687837	NHDGPERQGZCIDC-PDGQHHTCSA-N	481.468	3.011	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263277	VZHNYQHBKDZCRT-NRFANRHFSA-N	456.564	3.447	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	35391969	QSVQWKASDIVOJM-JHZXCRQDSA-N	454.118	3.448	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972555	RSDUCKGOOMZKNX-QAYQYMSWSA-N	461.540	3.338	30	40	JGEB	
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918510	QJQTUBVOEIHWIT-NFRQETLYSA-N	459.583	3.437	30	40	JGEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC	408841418	IZCVQSGYFRPTQR-CIAFOILYSA-N	482.356	3.293	30	40	JGEB	
O=C(O)c1cccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1	409344500	HBNFUBKEFFMQIU-UHFFFAOYSA-N	460.402	3.170	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409362884	TUZKTFVMEOBQHA-UHFFFAOYSA-N	465.535	3.132	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	2665788	VDMZRWLMHIFZFH-PZHBDVNGSA-N	496.610	3.433	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C)C3)cc1	3006888	LGMIFIOEMYWUQZ-UHFFFAOYSA-N	489.619	3.138	30	40	JGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cc(Br)ccc1OC)C1=C(N2)c2ccccc2C1=O	3646508	MCQONINWJUZSKH-MRXNPFEDSA-N	480.318	3.493	30	40	JGEB	
COc1ccc(-c2oc(NC(=O)COC(=O)[C@H]3CCC(=O)N3)c(C#N)c2-c2ccc(OC)cc2)cc1	9540112	OPIRBZFCKSLZKA-HXUWFJFHSA-N	489.484	3.263	30	40	JGEB	
COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC	18201207	RUHHJVLZLFWLPS-AWEZNQCLSA-N	482.290	3.008	30	40	JGEB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCc3ccccc3C2)cc1	36683789	QKKXEKFDOSHDNR-AREMUKBSSA-N	467.573	3.479	30	40	JGEB	
C=CCN(C(=O)[C@H]1CCCN(C(=O)CC)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	95953173	NHILQBNTDPTJAI-KRWDZBQOSA-N	461.609	3.381	30	40	JGEB	
Cc1ccc(S(=O)(=O)/N=C(/CSc2nnnn2-c2ccccc2)N2CCCCC2)cc1	98087454	PQIQJXGDJIVDFS-ATJXCDBQSA-N	456.597	3.336	30	40	JGEB	
C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O	408896760	HVSPJFCJJIOQKS-BOPFTXTBSA-N	469.291	3.445	30	40	JGEB	
C=CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409133540	LIGRTUKRWWZDDG-INIZCTEOSA-N	464.312	3.487	30	40	JGEB	
COC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409361160	QLWFPISXSCFVEQ-JTQLQIEISA-N	480.702	3.341	30	40	JGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc(O)[nH]c4c3)C(=O)[C@@]12C	604406353	OSKYPAPAFUGYIX-LWMHEAGWSA-N	475.457	3.263	30	40	JGEB	biogenic
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089052	FITFJYXJRDHVFM-SLFZDRHWSA-N	494.632	3.365	30	40	JGEB	
CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	2658658	RQKQZMSFNKFWML-TZFALNRWSA-N	489.619	3.371	30	40	JGEB	
N#CCc1ccc([C@H](C#N)/C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=N\NC(N)=S)cc1	17188805	OUZVIHFOWTXPSP-KHDLQRJLSA-N	463.523	3.266	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147110	VOOGAMBTXSXFBV-AREMUKBSSA-N	463.509	3.043	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32504939	SORMNAHCMQAGAZ-FCKOFNPBSA-N	480.995	3.201	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102863718	DVKYIEJBLLBWQK-JBCNATCCSA-N	471.506	3.179	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	102878307	SOWGBGXPHRRSSG-AYWGPLOBSA-N	495.532	3.056	30	40	JGEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409302793	GPBKXOZGMYIMQG-UHFFFAOYSA-N	479.493	3.107	30	40	JGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9373707	DLIRVDFHEJHZDW-ONDFOOFZSA-N	492.572	3.163	30	40	JGEB	
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	16779042	LYIAXPSUDOXTKT-UDHMRXHWSA-N	455.514	3.488	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)n(Cc2ccco2)c1C	19531941	GXKSSWALYXELJT-UHFFFAOYSA-N	462.510	3.287	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	20292883	INKRYYZVXVSRHO-JOCHJYFZSA-N	451.523	3.163	30	40	JGEB	
N#C/C(=N/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1nc2ccccc2s1	33771467	YEWKVROAAFSRBT-ULJHMMPZSA-N	461.956	3.310	30	40	JGEB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1S(=O)(=O)/N=C(\O)Cc1ccccc1[N+](=O)[O-]	40129915	IUHXBFCUBNZXDB-UHFFFAOYSA-N	495.579	3.436	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	85945447	FOPFQDFDADWDJZ-QFIPXVFZSA-N	475.501	3.347	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302735	MSUZHYJLTAYIIE-WHFQQUSYSA-N	479.023	3.231	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	102369125	DAHVOIOINBRMSM-AYWGPLOBSA-N	465.550	3.013	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1	102606269	PAFOCFXCQXDLDR-AYWGPLOBSA-N	486.480	3.261	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	102871738	BNYDVOXHCDUTNM-HOGKFDNTSA-N	454.523	3.171	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	102880695	JRUCDLOLFGEORF-IAMBOQNYSA-N	494.979	3.358	30	40	JGEB	
O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)c(O)c(I)c1	408738359	VZIJWZBMTXKROD-CNHKJKLMSA-N	471.048	3.389	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409342197	AKUJWZJSZICTLP-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
Cc1ccc(NC(=O)COc2c(C=Nn3c(O)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1	409352101	YRAKBQZBURADIP-UHFFFAOYSA-N	473.445	3.218	30	40	JGEB	
C=CCN1C(=O)/C(=c2/sc3nc(-c4ccccc4C)nn3c2=O)c2cc(Br)ccc21	2702440	LYJOVCZEEQGAJB-ISLYRVAYSA-N	479.359	3.339	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc12	8980763	BDQXWHKSSYGJMZ-YDJIHCHBSA-N	465.462	3.333	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccccc4)n(C[C@@H]4CCCO4)c3nc12	9222364	SGQZAAOCSGFTFY-YLKPSFAHSA-N	465.513	3.149	30	40	JGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2ccccc2C)c1=O	9692711	PJEJUWUVSMOJLH-UHFFFAOYSA-N	483.524	3.365	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c(OC)c1	12849381	BMAGPNFHPZYBKJ-XDHUDOTRSA-N	476.476	3.232	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	16729462	UUBRFPCDEQMCIE-HXUWFJFHSA-N	457.458	3.273	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1	23982367	OGNJNUGJWYGSII-UHFFFAOYSA-N	498.586	3.210	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505553	LYQKNAMJYVJPPC-JLBSRVSVSA-N	456.923	3.462	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	33834295	NEYCGFFNVFDSRL-HNKPZJSLSA-N	484.593	3.335	30	40	JGEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)Cc2coc(-c3ccc(Cl)cc3)n2)c1	72274425	PQXQTXTUVGEDAP-UHFFFAOYSA-N	463.921	3.411	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309694	LDERQBZTLFCJRA-IAAPVNANSA-N	455.001	3.004	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102486214	JSWOGLDOMJNYHT-WOOAAIBNSA-N	489.594	3.159	30	40	JGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102601362	QQSBHZYGKIUVGV-GHNGSUTGSA-N	480.458	3.152	30	40	JGEB	
COC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409386821	NMGJIOVJTMRTCS-YDZHTSKRSA-N	461.312	3.224	30	40	JGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1	8871151	DXHKVOUXVYTAMG-FQEVSTJZSA-N	455.971	3.464	30	40	JGEB	
CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C#N)cc1	9328605	YILJXIZMDRKOAZ-UHFFFAOYSA-N	454.943	3.484	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1	13163320	XJOQRPWOIRYONV-OAQYLSRUSA-N	481.574	3.094	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC	102716870	ZPKJPOAILUYTMI-MRJHHRETSA-N	455.507	3.479	30	40	JGEB	
Cc1cc(C)n(CCCNC(=O)c2csc(Nc3cc([C@H]4CCCN(CC#N)C4)nc(C)n3)n2)n1	585294172	OXWBMTSVCBVJCX-IBGZPJMESA-N	493.641	3.322	30	40	JGEB	
CCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9304690	IQETYGRJQQCPEW-BYNJWEBRSA-N	487.516	3.006	30	40	JGEB	
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1S(=O)(=O)N1CCCCCC1	14233418	ZBRVYZRYMSGCKO-UHFFFAOYSA-N	470.595	3.308	30	40	JGEB	
C=CCn1c(SCC(=O)N(CC)C[C@@H]2COc3ccccc3O2)nnc1-c1cccnc1	14247931	HJBGJIHSSNOUOZ-GOSISDBHSA-N	451.552	3.307	30	40	JGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nccn3C)Nc3nc(C)cc(C)n3)c2c1	18077321	VIDMMGRWKWCPGY-UHFFFAOYSA-N	492.609	3.236	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	18227823	XJPMWQWOASKCFU-MAVBTGMRSA-N	473.576	3.207	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20310507	HHJRIGRVHNXFAV-XMMPIXPASA-N	480.561	3.400	30	40	JGEB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)C1	22798063	OHLXSUNGCLHRSI-ZCNNSNEGSA-N	485.698	3.338	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	35898291	WODLHXOBZNBHGL-UPKQVVFYSA-N	471.550	3.278	30	40	JGEB	
CCOc1cccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OCC(=O)O	409213901	VDRMNGUGJANSFF-XYGWBWBKSA-N	483.573	3.160	30	40	JGEB	
N#Cc1c2n(c(=O)n(CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)c1=O)CCC2	9253806	CFTXGOULOWBSRC-UHFFFAOYSA-N	452.923	3.271	30	40	JGEB	
Cc1oc(NC(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(C#N)c1C	11428666	GMRHNDZWJPARHR-UHFFFAOYSA-N	456.458	3.322	30	40	JGEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cc1	15594804	UUHLACLUUMEIRQ-UHFFFAOYSA-N	475.954	3.428	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	15884978	QAURHDCVKBYEMQ-AVRDEDQJSA-N	451.475	3.224	30	40	JGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1[N+](=O)[O-]	25227502	TUAMOBCMQDXNON-CIAFOILYSA-N	485.434	3.448	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1OC	32503776	LJTLLLMTNVCMBM-RPPHORKFSA-N	495.022	3.197	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1	35351461	PNGJCEPREBJTDK-UHFFFAOYSA-N	474.586	3.094	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	35877283	XJDWAWHFTQNWGF-ORPRQENYSA-N	459.564	3.302	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101300035	FLCSWXISKYBUEA-SJYAKKJOSA-N	464.012	3.250	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300469	QICHERHCUBNCFO-JFOZHCFESA-N	454.932	3.160	30	40	JGEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc2ccccc12)c1ccccc1O	9192689	CPTDXJHRLSRQFW-RWPZCVJISA-N	454.490	3.167	30	40	JGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	9330110	QZRBEERQGPBKGB-SFHVURJKSA-N	480.458	3.309	30	40	JGEB	
C=CCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1C(F)(F)F	9491859	OIYSQRPPGBGNFL-UHFFFAOYSA-N	467.513	3.231	30	40	JGEB	
Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10302566	KDLYBWFKIHRSMJ-UHFFFAOYSA-N	454.939	3.215	30	40	JGEB	
CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1	12421134	VPYQLBQWUWLVOE-UHFFFAOYSA-N	454.508	3.376	30	40	JGEB	
C[C@@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12558609	YDSJEBYVCZGHLF-QGZVFWFLSA-N	499.618	3.090	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20171298	KQCPWZFLRRKNDW-MYTUQWHVSA-N	492.572	3.404	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	26532788	YCKQIULSAQXAPP-JOCHJYFZSA-N	483.496	3.343	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cccc(C)c1	96306072	LGAAZHFAOKAKDC-NQIIRXRSSA-N	459.531	3.460	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c1C	102928991	WRHQWDPSONYBJE-OBVHCKHUSA-N	453.539	3.182	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	104827255	GSVYXJRYJXRTBO-MAVBTGMRSA-N	472.592	3.083	30	40	JGEB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	409356385	NERAWAXXNZVBMH-UNOMPAQXSA-N	453.476	3.281	30	40	JGEB	
CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	8883730	AAOBFHPJYIBQIQ-LJQANCHMSA-N	458.858	3.056	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9177619	NDJXUCVPSFQFOZ-UVDRRRQGSA-N	474.561	3.095	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl	9271442	HRTUCIPRWIYMQT-MOBKVPTQSA-N	470.953	3.411	30	40	JGEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1	28491513	NZEFOFHSFMRMNH-UHFFFAOYSA-N	495.523	3.391	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505559	LYQKNAMJYVJPPC-LHUFXSHWSA-N	456.923	3.462	30	40	JGEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1Cl	34866203	PQLADOLCICWXHX-UHFFFAOYSA-N	486.903	3.175	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1OC	102931680	UOOHJVSHMDKYFA-MOBKVPTQSA-N	483.521	3.376	30	40	JGEB	
CCNS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nc(N)c(C#N)cc2C#N)c2ccccc2)cc1	215762504	ZTRSPAVSSIRMPG-FQEVSTJZSA-N	492.586	3.177	30	40	JGEB	
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1[N+](=O)[O-]	409163582	ULZCMLLUWWJXDL-PGBYLALNSA-N	482.518	3.310	30	40	JGEB	
CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CC)CC2)SC1=S	2245832	BBPSQKZLVSQGFN-HKWRFOASSA-N	487.695	3.489	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OC)=C(C)N=3)cc1	2678572	AKMWJCSJKFOPSP-RNHBDSLOSA-N	460.555	3.281	30	40	JGEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc3C2=O)c(OC)c1	8876297	MBIFWXUTZPFGMX-IBUCALKDSA-N	469.490	3.314	30	40	JGEB	biogenic
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1)c1ccccc1	8951691	BUMMZJFSLDCUEG-YPSOSYAVSA-N	496.548	3.188	30	40	JGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc(Br)c1O	12562149	CLSCZUNERJYREW-RGVLZGJSSA-N	499.343	3.302	30	40	JGEB	
COc1ccccc1/C=N/N(CCC(=O)NC1CCCCC1)C1=NS(=O)(=O)c2ccccc21	13895786	JWTIDKLXGQMPGW-KOEQRZSOSA-N	468.579	3.319	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219407	SUVOXUFKBWLBBB-XMMPIXPASA-N	474.561	3.252	30	40	JGEB	
CN1/C(=C\C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(C)(C)c2ccccc21	83817813	MPGZLYHWYOCPCK-ULJHMMPZSA-N	453.608	3.015	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	101288315	CFGLLFDDSBWMNE-IUKMQXEJSA-N	492.572	3.404	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C	102533676	KDCIXVNMJKBQCD-QOJBNDRUSA-N	473.957	3.445	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C	102881166	PEEMWILXDZDAMU-WENBPLFZSA-N	459.930	3.055	30	40	JGEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c1C1CC1	113563661	ZFGNNQOMGQSTRI-OAHLLOKOSA-N	468.336	3.471	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	408694203	FOHRVPPMDMMGIE-XNTDXEJSSA-N	461.312	3.264	30	40	JGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1	585293809	MJMKBZBQDMHFJO-IBGZPJMESA-N	486.642	3.500	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	4374826	PJUIRSLSRGLUDR-DEOSSOPVSA-N	483.565	3.231	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	6144675	NXZVJKVKDDMGTD-SJTPKYKMSA-N	451.913	3.163	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9271641	GGTSVKJMHOWQPU-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Br)cc1)c1cccs1	9453026	CNWJXKSAFDRHAO-MRXNPFEDSA-N	452.326	3.098	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(O)c3)oc12	9662836	RZSDWWKLKHYVRI-JOCHJYFZSA-N	478.501	3.058	30	40	JGEB	
COc1ccc(-c2n[nH]c(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)n2)cc1	9714012	QYWRXOLQBGTNNC-UHFFFAOYSA-N	451.508	3.290	30	40	JGEB	
CN1/C(=C\C(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)C(C)(C)c2ccccc21	11274367	UPHGWSPTWJQNLD-UQRWVXEISA-N	483.638	3.266	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1cccs1	12042567	NKJIOUYWSSXEBU-WVCJAJDESA-N	453.542	3.091	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	13811244	SHJQXFHYWDUKAI-NNAIONKBSA-N	451.551	3.279	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	20328959	DCNJOJRKDQOABP-HSZRJFAPSA-N	466.534	3.474	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1OC	32504061	BUOVUIABCRGFDU-LBINKXCOSA-N	495.022	3.197	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32508115	AKOOENCEJDPMFO-ZRFXMRQPSA-N	450.969	3.193	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCc3c(C#N)c(C)nn3-c3ccccc3)C2)cc1	32893158	FJLXQANQBNRDIX-LJQANCHMSA-N	494.573	3.205	30	40	JGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907201	QMHLPEHSTBFMGO-IUESVPAPSA-N	474.598	3.231	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	85907242	PDHOCZMPAGFXIP-UMAKQSBMSA-N	488.625	3.477	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102505762	VFBPIVHPFKAGDS-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	408894669	KFYHLTLEEPCJOD-HZHRSRAPSA-N	487.559	3.034	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409089611	OHENOWRXIXBIQJ-WOJGMQOQSA-N	498.333	3.310	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409277083	BCGWRIOTEBWWDW-NSHDSACASA-N	489.282	3.364	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1	409346198	NPLSOGGWBCZHKI-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	605698883	RDTYFNDRVBLKAX-MPNJFOKJSA-N	488.577	3.494	30	40	JGEB	biogenic
CCN(CC)C(=O)c1sc(NC(=O)c2c(I)cnn2C)c(C#N)c1C	2780590	RPWVEJFPDXLIEL-UHFFFAOYSA-N	471.324	3.001	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1	8858281	IPRCOVIRIYGMJO-HSZRJFAPSA-N	496.560	3.013	30	40	JGEB	
COc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(Br)cc3)NC2=O)c1	9461642	MKGYNSWNESVQFA-BTZNOAQDSA-N	461.341	3.408	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(CC=C)c2ccccc23)cc1C	9557660	AHUKABMZRATALA-MUUNZHRXSA-N	488.540	3.471	30	40	JGEB	
N#Cc1ccnc(N2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)c1	12999593	AABKOPZBFYNJLQ-JOCHJYFZSA-N	484.585	3.186	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	16734727	CBDROUPBRZAKDX-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cc(Cl)ccc1O	20309025	VBRHFFVYKREIJO-NRFANRHFSA-N	474.916	3.485	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	20561024	BNUXFNHTTFDCHM-YHJVDBJQSA-N	487.549	3.279	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1	32507270	VNNGPIFFTDKRHB-PKBLUPHSSA-N	468.959	3.332	30	40	JGEB	
C=C1C(=O)[C@@]23[C@H]4[C@@H](OC(C)=O)C[C@]1(O)[C@@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C	95100269	BJSFYXGNTILBOB-FEFBMDRESA-N	490.593	3.092	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)s1	102935081	YYRFBVXKKYALDP-SELCWUDQSA-N	461.971	3.167	30	40	JGEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCCCCn4ccnc4)cs3)n2)C1	585294715	UMZCGTPGWBXTBL-SFHVURJKSA-N	464.599	3.391	30	40	JGEB	
N#C[C@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1	4327154	QRCJLQCHPBVWMI-OUZREKFBSA-N	452.562	3.351	30	40	JGEB	
C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	14357365	CIPNQVDRFSEQMG-PTIUEAJZSA-N	492.601	3.432	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20219825	BHTVAMKDMOYLDU-QHCPKHFHSA-N	492.528	3.361	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	24081154	ICBIENGJFXIIHS-DEOSSOPVSA-N	480.561	3.313	30	40	JGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	25227506	SVTKGRHKNPNUIR-SSDVNMTOSA-N	484.446	3.269	30	40	JGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639610	ZSSUJJDTUPJPGO-DXNFXHBHSA-N	492.404	3.329	30	40	JGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	59418562	VCPFCEPSELOZCX-LHBRDVBXSA-N	460.555	3.363	30	40	JGEB	
COc1c(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC#N)cc2c(c1OC)OCO2	85413088	FHLKVZUDWVCJOY-UHFFFAOYSA-N	453.480	3.325	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCCn1ccnc1	102751385	NMYHLGWEDBNJNX-WOOAAIBNSA-N	452.536	3.477	30	40	JGEB	
COc1cc(OC)cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	102919468	XJXBAYSOYNQDAS-FAJYDZGRSA-N	471.517	3.244	30	40	JGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118930950	IXFGOZFADMXDQJ-AESKWFBNSA-N	496.633	3.248	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccccc1C	409403495	IFFOCTHPRRNLFP-BYIOMEFUSA-N	459.502	3.162	30	40	JGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406171	AOKRJJHYNJCJSV-BVMAECMFSA-N	457.442	3.355	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1	3319378	TXFMPHSRTMUBAM-UHFFFAOYSA-N	479.917	3.321	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccs1	8779069	HJMSAACBDNLEMK-YMFQVDJJSA-N	482.583	3.043	30	40	JGEB	
N#Cc1c(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)sc2c1CCC2	8883384	WXACGQDIZCHMKN-UHFFFAOYSA-N	452.536	3.126	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C(=O)OC)cc1	9066279	VTYALMZUGXMIEG-COUQNMRISA-N	490.560	3.193	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9070021	CLMQYULBWKZPPV-ZHHPLPSFSA-N	462.502	3.195	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1	9291572	FXOMQYYLBOAIJY-JHVSVIFPSA-N	481.577	3.288	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	13591914	LCIDZYAQRUXBPK-IMRHEYAYSA-N	485.034	3.421	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccccc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13629729	WIXGEDWAWMYIHU-WVQWTBLQSA-N	479.627	3.381	30	40	JGEB	
CCN(CCCNC(=O)c1ccc(C)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1	20354830	OWOUMLXSBASUEV-VXKWHMMOSA-N	486.663	3.131	30	40	JGEB	
N/N=C(\C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@@H]1OC(=O)c2ccccc21	104291076	KMBSUMWQGOTQHW-AQIFKZQXSA-N	479.876	3.415	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409032208	LPDKBMGVAKLFJF-FVIVVMBBSA-N	490.581	3.372	30	40	JGEB	
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089053	FITFJYXJRDHVFM-XZKNVRLVSA-N	494.632	3.365	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	2489301	WXEMWWDBFZBQKO-UULLZXFKSA-N	488.540	3.312	30	40	JGEB	
O=C(OCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O)c1ccc(F)cc1	9969577	ZEGFCCCRDXOEBJ-UHFFFAOYSA-N	456.433	3.265	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1I	16006059	LUKOYTYTYDXASK-UHFFFAOYSA-N	469.304	3.014	30	40	JGEB	
CCOc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccccc3C#N)CC1)O[C@H](C)C2	18238625	FENIXWAQWNBOCJ-MRXNPFEDSA-N	469.563	3.320	30	40	JGEB	
COc1ccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)Cc1ccccc1	20860672	IDCFXHFFWRRVJV-UHFFFAOYSA-N	493.541	3.183	30	40	JGEB	
N#Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2	22707722	IDTXVPVNYMHFEB-UHFFFAOYSA-N	471.564	3.370	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	33834231	INXFHOLYOCHHAN-MJWYBRSISA-N	456.495	3.469	30	40	JGEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)sc2c1CCC2	34864616	RAMMGFLIPFBKCW-UHFFFAOYSA-N	480.615	3.207	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	101288215	AVYRGYKHPARGPA-HOGKFDNTSA-N	468.575	3.457	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	102581592	QOHBUDGHEURBJH-SBXHHDGASA-N	498.551	3.375	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	102698994	FCTUQMDHZPXXIA-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2cccc(C)c2)S1(=O)=O	224586787	CWZYEYJZTTYDPC-UHFFFAOYSA-N	472.563	3.274	30	40	JGEB	
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	408792005	GLAIAZGXDGLBQL-OUNVDXJTSA-N	456.476	3.179	30	40	JGEB	
COc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OCC(=O)N1CCOCC1	409219792	UUNYNXNMINZSFX-DEDYPNTBSA-N	487.965	3.478	30	40	JGEB	
N#CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	983123	POPIFILWJFFFHU-UHFFFAOYSA-N	481.505	3.497	30	40	JGEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1	2395577	ZYOOLBPVOFMZGN-WKULSOCRSA-N	488.548	3.380	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9271649	SWZWOLNAJAVRSK-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)nc1	9585870	MIDHSRJJRPKILJ-SLEBQGDGSA-N	463.563	3.475	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1[C@H]1COc2ccccc2O1	9795914	SGBJYSPBKHWTFS-HXUWFJFHSA-N	464.503	3.283	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219347	OOIQZWHIBDZDBC-QHCPKHFHSA-N	466.534	3.387	30	40	JGEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c2ccccc21	58172468	PYRPQZHQUJCTBQ-MDZDMXLPSA-N	459.525	3.490	30	40	JGEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)C1=O	409184946	IQJMCVGXCPJJPI-RQZCQDPDSA-N	492.315	3.192	30	40	JGEB	
CCCCCn1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	2228192	CVWXODFBKWPROK-UHFFFAOYSA-O	450.540	3.192	30	40	JGEB	
CCCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9223004	IJNAZYLICQCCSL-BYNJWEBRSA-N	471.517	3.469	30	40	JGEB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(N/N=C(\C#N)C(=O)NCCc2ccccc2)c1	13145950	ZDGIJSJGUJAQDP-BYNJWEBRSA-N	491.573	3.455	30	40	JGEB	
C=CCN(CC(=O)Nc1ccc(OC)c(S(=O)(=O)N(C)C)c1)Cc1ccc(Cl)s1	15411386	SZGVGMIACMJBAT-UHFFFAOYSA-N	458.005	3.287	30	40	JGEB	
COc1ccc(Cn2c(O)cc3c4c(C#N)c(N5CCCCC5)nc(N)c4c(N)nc32)cc1OC	18177355	BDHNOLNXAXRJLD-UHFFFAOYSA-N	473.537	3.382	30	40	JGEB	
CCOC(=O)C1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2cccc(CC)c2)CC1	25463636	DNMREGBMKMZCBB-UHFFFAOYSA-N	499.575	3.229	30	40	JGEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57063737	ISBKJDDIANGRKM-PZJWPPBQSA-N	459.550	3.137	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100972984	WFIBEHZLKXDXGR-XUKXGFMLSA-N	487.603	3.461	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)ccc1O	102529973	QKLWYQHAMFVJSB-AYWGPLOBSA-N	468.550	3.481	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1	102896761	SNZHKOROBMRVJP-MRJHHRETSA-N	466.490	3.408	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](CO)Cc3ccccc3)C[C@H]1C)C2=O	604405697	UOEFYXLKBYTOJW-DZSJAMLCSA-N	471.937	3.357	30	40	JGEB	biogenic
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)cc1	2212623	MXJIJVQOQUEMAJ-DDGIHHEDSA-N	483.549	3.058	30	40	JGEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc([N+](=O)[O-])o3)c([N+](=O)[O-])c2)cc1	5941029	VILUCKSMYXYJHD-YBFXNURJSA-N	461.412	3.351	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	9672864	HAONFIDOVVCLTL-YIILKADPSA-N	457.523	3.270	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15837115	CHFYSDSENHMCQP-BVZFJXPGSA-N	492.572	3.319	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20081690	FXSHYWCKFAXWHP-OAQYLSRUSA-N	472.563	3.066	30	40	JGEB	
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	24208233	ZIEPRYSNNYVVMJ-UHFFFAOYSA-N	470.371	3.338	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)nnc1-c1ccccc1	25392466	GNVKSHPSDWKARZ-UHFFFAOYSA-N	471.608	3.421	30	40	JGEB	
C=CCN(CC=C)C(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1	39616003	QEEJDEONPYBBLM-HSZRJFAPSA-N	463.509	3.392	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	225277155	OIIXSKDBWGBDAE-ZDUSSCGKSA-N	460.990	3.025	30	40	JGEB	
O=C1C(=NNc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	252462683	VIQSBJOMLQLAKC-UHFFFAOYSA-N	465.447	3.061	30	40	JGEB	
CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408929858	OZVXKBWMOCKZIB-QECFJDBTSA-N	457.346	3.322	30	40	JGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	9159862	GPCCYYAGCBPAIB-HSZRJFAPSA-N	465.550	3.171	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccccc1	9305299	PHQLTOXYABSMHE-VXAPJYQHSA-N	451.367	3.364	30	40	JGEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9424436	ZLHNAHZSCDLLBI-OAQYLSRUSA-N	454.479	3.305	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)cc1	12883218	LXZHYZGGSOOIFE-HDOAHBKWSA-N	457.504	3.013	30	40	JGEB	biogenic
N#Cc1c2n(c(=O)n(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)c1=O)CCCCC2	12978128	NATHHUWYVKNATB-NRFANRHFSA-N	491.935	3.232	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	20219555	BVACJDMXTCZMLF-OAQYLSRUSA-N	469.538	3.028	30	40	JGEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)CC1	20649885	BYLYUKXUPSCTCY-JMIUGGIZSA-N	487.350	3.385	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102701112	HUNPGZWJRDKTGT-SBXHHDGASA-N	480.561	3.236	30	40	JGEB	
CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(C#N)cc1	408608146	VECGKEAMAASSSN-UXBLZVDNSA-N	477.433	3.254	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC#N	409403986	BHKIOYKZTZWWRF-TXFQPVFDSA-N	464.703	3.154	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	8926740	HTGHXARVOTZRQZ-HSZRJFAPSA-N	450.535	3.304	30	40	JGEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9355077	GEOCAFMXNXJYPG-LJQANCHMSA-N	458.566	3.488	30	40	JGEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O	9666480	PTWLRQLZINCYEH-UHFFFAOYSA-N	469.409	3.489	30	40	JGEB	
O=C(c1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1)N1CCOCC1	12285381	BTAGBBYRXXDVJC-ZZIIXHQDSA-N	498.499	3.286	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	20171448	ALBJEIZJXYUQHA-OAQYLSRUSA-N	469.494	3.142	30	40	JGEB	
CC[C@@H](C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)n1nnc(-c2ccc(Cl)cc2)n1	35361592	SGZTWJFGJUXQRX-SFHVURJKSA-N	487.973	3.054	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	102489025	RSYAIBACEVODIC-AYWGPLOBSA-N	465.550	3.014	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	102505148	CEBFSOIDPNMDDT-BUANBSPESA-N	494.979	3.440	30	40	JGEB	
CCOC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408744072	YOXCXEQASZVVGX-CNPYVQQSSA-N	474.336	3.392	30	40	JGEB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCCCC3)ccc21	13008010	VTNZXQVMHFWZLA-QHCPKHFHSA-N	465.985	3.486	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1	13879932	JWWJAMUOUDGKDR-ISWCOFGISA-N	455.492	3.152	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@H]3C(C(=O)CC/C=C/C)=C(O)[C@]4(C)[C@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@]21O	100064946	AWAWQVBWAWCQSJ-MSTJPBMPSA-N	498.572	3.478	30	40	JGEB	biogenic,in-vitro
CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	248296402	XIROMIKWUKFPAA-CTWRKMMKSA-N	476.588	3.163	30	40	JGEB	in-vitro
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)N1CCOCC1	409214658	ZGPWJLMBPOWSPP-XKZIYDEJSA-N	493.541	3.041	30	40	JGEB	
O=C(NCCc1nnc2ccc(SC/C(O)=N/Cc3ccco3)nn12)c1ccc(F)cc1	9578729	FOWOGTJSYGFGCV-UHFFFAOYSA-N	454.487	3.078	30	40	JGEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(OC)cc1	12766223	ADMZSVYEZMULEX-UHFFFAOYSA-N	473.505	3.265	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13451960	YZDJTORJSMQTQU-QHCPKHFHSA-N	478.545	3.082	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506460	FZVWAWMJCWEKML-ZWTLYLSISA-N	483.384	3.432	30	40	JGEB	
CC(=O)/C(=C/Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(=O)Nc1ccccc1	35622975	CVPIXVHQRYXZJQ-STZFKDTASA-N	465.535	3.418	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1	38536831	DQQMJOPXZKLLKJ-UHFFFAOYSA-N	455.971	3.456	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310069	HFIFIBHLVKRRLN-CZHUJUOQSA-N	466.968	3.272	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102805450	NELGANXXHXNVTL-HOGKFDNTSA-N	477.517	3.421	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc3C2=O)c(OC)c1OC	8790958	AHLYNTCMJQDXHA-UTYYKHSJSA-N	499.516	3.323	30	40	JGEB	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8996212	LUOVWBICZIISIC-DEOSSOPVSA-N	480.561	3.393	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1	9186474	VZGKLMQFLKAYJW-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)n(C2CCCCC2)c1C	9448853	GSGRHYJECJRUSL-HNNXBMFYSA-N	477.612	3.498	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	13858199	GNRXMAQOWUDJDE-AWEZNQCLSA-N	465.959	3.058	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20150095	SQRZZJZTYRWDDA-NRFANRHFSA-N	452.507	3.012	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975398	HPBIRFUWDIIYGP-QCLNCQLRSA-N	461.565	3.041	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	107553375	NXUDVARHODJXBM-UHFFFAOYSA-N	484.513	3.215	30	40	JGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N[C@H]3Nc4nonc4N[C@@H]3Nc3ccc(F)cc3)o2)c1	227149668	VKAQPHVBYHYOHE-PZBGZNKDSA-N	463.429	3.392	30	40	JGEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	409227923	XLLBTLMLCNMFII-UHFFFAOYSA-N	476.323	3.450	30	40	JGEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC(=O)Nc2cccc(F)c2)c1	409353158	YRZICBAIHPYZPX-UHFFFAOYSA-N	475.480	3.207	30	40	JGEB	
Cc1nn(CCNC(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)c(C)c1C	585295059	YPTUJAAZVMQADP-FQEVSTJZSA-N	464.599	3.494	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	8817233	ZGHGRPMBQQNNGT-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)cc1	12886122	DQEFSBWPGXNJCO-IHQWOVMBSA-N	489.480	3.208	30	40	JGEB	biogenic
COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150198	QFRBPPAGAAHHOF-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc12	20219882	XEQSDJHNMKJCNK-FQEVSTJZSA-N	465.462	3.490	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	101287131	YAJHFPAULAOYKY-AYWGPLOBSA-N	466.534	3.252	30	40	JGEB	
C#CCOc1c(I)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OC	106113686	BZRFGWUSOZAPMV-MTJSOVHGSA-N	464.259	3.301	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)OC	408782291	GZBVBVNGYBPHMX-UDWIEESQSA-N	478.501	3.259	30	40	JGEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	408818365	VHTMWXHZKZWGEH-QGOAFFKASA-N	452.850	3.195	30	40	JGEB	
COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)n2N)cc1OC	3449654	VNLOVZIYDPOLGW-GFCCVEGCSA-N	484.607	3.465	30	40	JGEB	
N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@@H]1OC(=O)c2ccccc21	8653543	KMBSUMWQGOTQHW-ALVMDKOJSA-N	479.876	3.415	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	9009426	LFQBAUSODJBTCH-QHCPKHFHSA-N	465.550	3.027	30	40	JGEB	
O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12537935	ITOUCKXFLNFJIA-UHFFFAOYSA-N	474.542	3.264	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccccn1	20229601	GLNIYFHTDIKLMA-JOCHJYFZSA-N	453.539	3.409	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1	30966159	WAKYFEBRNRBIHD-QHCPKHFHSA-N	458.543	3.188	30	40	JGEB	
CC[C@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C	58006842	CXLAUAJRMFKDLV-HNNXBMFYSA-N	457.538	3.214	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895807	XPPXKYBIOOSDKX-JQBIEYAESA-N	477.539	3.038	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OC(C)C	409351365	SPYJBZIKXXXSAF-UHFFFAOYSA-N	479.274	3.385	30	40	JGEB	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)NO	3871648	XFILPEOLDIKJHX-QRVBRYPASA-N	477.652	3.098	30	40	JGEB	in-vivo
C[C@@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	8789052	PFYUSWKCIDXZRV-UWEAIOQWSA-N	489.609	3.161	30	40	JGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1OC	8817571	SQPZNIUNUAZKOW-HSZRJFAPSA-N	484.524	3.144	30	40	JGEB	
COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)c1	9292285	AAPUZYSRNJFGBB-XYRMDKOISA-N	453.523	3.049	30	40	JGEB	
CC(=O)Oc1ccc2c([C@@H](/C=C3/C(=O)c4cc(Cl)ccc4O[C@H]3O)C(=O)O)cc(=O)oc2c1	16321859	WKWYNRDYDHNABB-IQFXPPNZSA-N	470.817	3.060	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1	20130971	FTSKMLRLBAPFBQ-HXUWFJFHSA-N	489.341	3.499	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1[C@@H]1CCS(=O)(=O)C1	21999194	STSDXOTUUGVDAC-GFCCVEGCSA-N	460.503	3.116	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cccnc2N2CCOCC2)n(Cc2ccccc2)c1C	40066813	XZESVUKUIZIMLD-UHFFFAOYSA-N	473.533	3.052	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccccc1Cl	408836630	TUMTTYVPUSZBBZ-PZHBDVNGSA-N	493.972	3.354	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	409038719	ATZXHGAGNOZMOE-IZZDOVSWSA-N	475.114	3.345	30	40	JGEB	
CC(=O)Nc1ccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1	2716146	CYNOAYUTMKJZBF-FQEVSTJZSA-N	479.558	3.222	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	8789859	PDHOCZMPAGFXIP-RIUZBKDPSA-N	488.625	3.477	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1cccs1	12042565	NKJIOUYWSSXEBU-DLFJBECYSA-N	453.542	3.091	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	13535235	MIGJXAWAHRAIQX-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)ccc1O	18198113	USNOOYSCJIIBEN-LFVRLGFBSA-N	478.505	3.434	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	20177250	HAONFIDOVVCLTL-NQZBTDCJSA-N	457.523	3.270	30	40	JGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OC	35099434	NMMNZXMOACJXTP-MDZRGWNJSA-N	456.442	3.425	30	40	JGEB	
O=C(NC1CCCCC1)N1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	95117261	XYFADRVGMCUIGZ-NRFANRHFSA-N	462.594	3.457	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301220	QJPDWDBWLQLRDD-QPBJCBRQSA-N	457.621	3.377	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)cc1	102492460	RBVLWJDYRDSEJE-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102863392	AAMQJDAEJRRISY-MOBKVPTQSA-N	463.465	3.305	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	102877915	YETBJXNJYDQRCC-YDJIHCHBSA-N	471.897	3.002	30	40	JGEB	
CCOc1cc([C@@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729821	DLCQGULPZARAEF-NRFANRHFSA-N	469.454	3.217	30	40	JGEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	3574314	ZACSMRBAXFIKEJ-ZVHZXABRSA-N	450.472	3.401	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1OC	8918335	ODXRMYXJGOGYEL-WVHFFXRNSA-N	473.610	3.415	30	40	JGEB	biogenic
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1)c1ccccc1	8951692	BUMMZJFSLDCUEG-IDBYHBSTSA-N	496.548	3.188	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	10336779	VDCVBIDORXCACP-AWEZNQCLSA-N	465.959	3.058	30	40	JGEB	
O=C(Nc1ccc(Cl)cc1)/C(Cc1cccc[n+]1[O-])=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16958018	ONFWMCBNWALUMX-MOHJPFBDSA-N	470.829	3.439	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1[C@H]1CCS(=O)(=O)C1	29798422	MJCWNSHOJXOLMJ-OLZOCXBDSA-N	490.529	3.384	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32507537	TWBGUYOKHVYKET-MRFKTNQMSA-N	470.494	3.429	30	40	JGEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1	36353082	FDGSJWGECAOZPR-FQEVSTJZSA-N	464.360	3.198	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1C	102877797	MQAYAGPRVUXHMR-WENBPLFZSA-N	459.568	3.243	30	40	JGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC#N	108981737	ZTGMHCHUMDNODL-PDGQHHTCSA-N	465.462	3.189	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	138603291	UBYLLCXTICKNRO-JBZDTAIVSA-N	457.523	3.357	30	40	JGEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	409168294	MIXWDYJGPKROOF-FYJGNVAPSA-N	463.515	3.032	30	40	JGEB	
S=C(NC[C@@H]1CCCO1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	3298960	RXLKOZQJIVXZEM-MOYYISEASA-N	463.563	3.288	30	40	JGEB	
C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	8872682	PDMDOTSTSLCVAO-VULFUBBASA-N	479.457	3.104	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	20265373	RAHWQBJFQCOZOU-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1	101072285	QBXQFLOMINANAF-WOOAAIBNSA-N	475.339	3.186	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)c1C	102500699	WQHUFWMJOKUODS-IAMBOQNYSA-N	492.532	3.135	30	40	JGEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102886694	UPKMLPYHQGZGLU-GHNGSUTGSA-N	481.288	3.332	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1OC	409335906	ZPNQMCMAPHGWCS-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9120554	FVIOWUJLWKIMCW-UHFFFAOYSA-N	484.603	3.127	30	40	JGEB	
CN(Cc1nc2ccccc2s1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	16497950	HESNRTINYCWTHF-UHFFFAOYSA-N	454.577	3.227	30	40	JGEB	
Cc1ccc(/N=C2\SCCCN2C(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1Cl	22961537	CRMTUBLHAHJXQT-LNVKXUELSA-N	470.990	3.351	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1OC	32504059	BUOVUIABCRGFDU-AFNQKOGSSA-N	495.022	3.197	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	33834230	INXFHOLYOCHHAN-ORPRQENYSA-N	456.495	3.469	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(O)c(OC)c1	102886849	BFGYGFRSNIACPW-SBXHHDGASA-N	496.560	3.326	30	40	JGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1	409141319	HPJYRFCGCOUQOY-INIZCTEOSA-N	486.366	3.430	30	40	JGEB	
Cc1cc(C(C)(C)C)cc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1C	8834653	RPVQGEYAUBRGRG-BPQIDWQFSA-N	484.618	3.146	30	40	JGEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3c(F)cccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1	12559285	JRFNFPXTFDIVFV-KIBLKLHPSA-N	454.893	3.327	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101122875	QEVSHPPIKOTDGK-XZHYIPMRSA-N	481.393	3.373	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310120	KRQMAIRLQUFXAB-PTOKGBLOSA-N	496.994	3.038	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1	102546982	ZEASYNNRECAKGP-CZNAVJSXSA-N	499.567	3.415	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC	102730112	AJACRORCVOOBHM-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccccc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	105973430	WIXGEDWAWMYIHU-PNTFMKQHSA-N	479.627	3.381	30	40	JGEB	
O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	8826201	JKKQJOWQGDXIGP-UHFFFAOYSA-N	497.606	3.192	30	40	JGEB	
O=C(NCCC/C(=N/O)c1ccccc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1	12765865	FDOCTVQBCGINHH-SLMZUGIISA-N	495.557	3.282	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13685038	WMCUSKZBDKMELC-UHFFFAOYSA-N	461.971	3.295	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1	16735019	SDXNZULZIKBPLH-QHCPKHFHSA-N	466.534	3.387	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101306932	HKMJVNMWUMEKCI-ZRFXMRQPSA-N	466.968	3.029	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C	102175654	YMCNPAACMCRLBL-NXLSWJSLSA-N	479.577	3.179	30	40	JGEB	
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)NC1(C#N)CCCCC1	9258882	JGNCELOJJBRMEG-GOSISDBHSA-N	473.529	3.413	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl	9271441	HRTUCIPRWIYMQT-HOGKFDNTSA-N	470.953	3.411	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O	16986840	CWTRIGZNYSBJKV-CHWSQXEVSA-N	495.673	3.156	30	40	JGEB	
CCOC(=O)C1=C(CSc2nc(C(=O)OCC)ccc2C#N)NC(=O)N[C@@H]1c1cccs1	62566634	DTZVAEPTRPAIBR-QGZVFWFLSA-N	472.548	3.155	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318760	GZKXMAILEBKOEM-SCQYRGFBSA-N	450.969	3.193	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102484555	YMAYGDCESMZTHX-MOBKVPTQSA-N	465.506	3.047	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	102489455	WYISUSLNFNLYIW-AYWGPLOBSA-N	468.525	3.287	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)c1	102744773	IJVRWUFSFXRFDF-LFVOPCPISA-N	452.536	3.477	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2	102889422	NWAYOYGXAIJLHG-YDJIHCHBSA-N	451.504	3.228	30	40	JGEB	
O=[N+]([O-])c1ccc(COc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)cc2)cc1	408728923	ATKVPBNRQYCAMW-MXAYSNPKSA-N	452.446	3.386	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)OC(C)C	409359471	OKHFDTRWHPUNCC-UHFFFAOYSA-N	465.506	3.442	30	40	JGEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)cc1	2246456	DFMAMPCTRCKIQL-WKULSOCRSA-N	451.490	3.383	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12	3420434	VHLPBQCFHLFKOZ-AVRDEDQJSA-N	473.913	3.423	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cccc(OC)c1	9095820	DYVAJSYIBZIVFT-UHFFFAOYSA-N	464.551	3.061	30	40	JGEB	
C/C(Cc1ccccc1)=N\Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C	9289159	FYSOPASGZXSQCZ-CVKSISIWSA-N	450.930	3.166	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1	9420067	KVHMVNQFJRRMMF-AFCOFCJJSA-N	464.952	3.026	30	40	JGEB	
CN(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9427785	BLLKPMHBJDHWNK-BULTVDLSSA-N	475.589	3.453	30	40	JGEB	
COC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(OC(C)=O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	12880707	PLXIRGXEHLMZNZ-KJKDQFDUSA-N	486.561	3.128	30	40	JGEB	biogenic
COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N	15838495	HCXMYEHWWGFBGS-UHFFFAOYSA-N	452.536	3.409	30	40	JGEB	
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1Br	408832678	YNDSALNURAUELS-QGMBQPNBSA-N	494.161	3.247	30	40	JGEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409292759	VEBFCXFLVIYJFM-NSHDSACASA-N	489.282	3.198	30	40	JGEB	
CN(CCc1ccncc1)C(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585294093	NPUAMNFXTGVOCS-GOSISDBHSA-N	462.583	3.089	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1C	8837856	MUTRFICQLZLJTR-OAQYLSRUSA-N	480.496	3.422	30	40	JGEB	
COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	9328091	OMSMMWMKBVNLID-UHFFFAOYSA-N	496.618	3.296	30	40	JGEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccccc1	9720580	YWYBHRDTXJDHPH-YKQZMZHDSA-N	456.520	3.497	30	40	JGEB	
O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12695706	KOTDMDQXDZBFMP-UHFFFAOYSA-N	470.334	3.260	30	40	JGEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)C1	14162788	XFRYPKXPEJXPNU-LJQANCHMSA-N	466.607	3.392	30	40	JGEB	
C=CCN1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1	19560682	JPZADHRMFABXNL-XMMPIXPASA-N	483.016	3.479	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	20281804	YMGGLBLGNVSACZ-DEOSSOPVSA-N	463.578	3.266	30	40	JGEB	
COc1ccc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C	26254980	HUEHGLUPXSRBGW-CMPLNLGQSA-N	461.466	3.325	30	40	JGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c1	39850443	NQKOYVNDVAIDOT-FVIVVMBBSA-N	490.581	3.372	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	101287348	CNJIRADQYZCYKL-NXLSWJSLSA-N	462.546	3.314	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	102559190	UPFNEZNYTXQDJX-ORPRQENYSA-N	487.549	3.277	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1	102932434	RGHJXEPUFOXCIQ-FIMCBBJJSA-N	450.535	3.479	30	40	JGEB	
CCc1nnc(S)n1/N=C/c1cc(Br)cc(I)c1O	408868752	BEALOFZSBZCCJF-LHHJGKSTSA-N	453.103	3.084	30	40	JGEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccc(F)cc3)o2)n1	2733858	VDTKQHBIXHEKLA-AUEPDCJTSA-N	456.459	3.204	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)c1OC	8838205	LMSIXBBHWMTJHU-JOCHJYFZSA-N	478.549	3.190	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9272919	BQAKPYZIAZLLCR-XMMPIXPASA-N	480.561	3.313	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1	9339575	LGAZQCYXWNFXMT-PGVNHDJNSA-N	498.536	3.090	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1ccc(OCC#N)c(OC)c1	9662121	QBSJOOSJZIFTPY-YRNVUSSQSA-N	485.562	3.433	30	40	JGEB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(C#Cc2ccccc2)cc1	9885629	ALBCMBOXHAFBAR-UHFFFAOYSA-N	462.527	3.065	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OC	10001341	VGARXPXGYOOHAM-UHFFFAOYSA-N	497.577	3.151	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)N3CCCCC3)CC2)n(-c2cccc(F)c2)c1C	12533358	FLWKAMHTAYZDOT-UHFFFAOYSA-N	466.561	3.267	30	40	JGEB	
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409036742	LZQICKUYEKEWKV-QFVBLGFASA-N	492.984	3.464	30	40	JGEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-]	409181336	BCHDYARFDCIZRH-AYIBLLACSA-N	482.448	3.270	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O	409292227	DDDHAEJUQOZCMG-UHFFFAOYSA-N	495.673	3.375	30	40	JGEB	
O=C(O)c1cc(C#Cc2ccc(C#Cc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1	1987974913	SCIOCIZTHRUNNU-UHFFFAOYSA-N	454.390	3.279	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c2cc(Br)ccc21	2383567	XGRNMFNNXCGCQZ-ZCXUNETKSA-N	495.358	3.040	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	9243302	JVMOYFDRSVAJQO-DEOSSOPVSA-N	480.561	3.482	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1Cl	9339998	WJBPMTHQVHYNHG-OAQYLSRUSA-N	471.941	3.044	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851623	HPBIRFUWDIIYGP-NKWDDMGQSA-N	461.565	3.041	30	40	JGEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	12492521	YBPIOVJXJAYAAF-QFIPXVFZSA-N	456.543	3.381	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccccc1C(F)(F)F	12561334	CBTJJKZTISPUCY-WSDLNYQXSA-N	458.418	3.081	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1	17147634	LROIVJIKLBFUHT-QHCPKHFHSA-N	460.534	3.329	30	40	JGEB	
Cc1ccc(-c2noc(CCCN3CCN(C(=O)[C@H](C)Oc4ccc(C#N)cc4)CC3)n2)cc1	24823488	CJBUEFWVDJDDPM-FQEVSTJZSA-N	459.550	3.461	30	40	JGEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1SCCO	32124893	MCAQMBKELIJCCA-KQWNVCNZSA-N	486.602	3.291	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	72191493	BWPKZPKXZIKRLR-OAHLLOKOSA-N	495.561	3.393	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	102865550	RQIDRYVORITKBH-IAMBOQNYSA-N	480.952	3.050	30	40	JGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218173982	UOCOPFVSQSFKGJ-VIZSFHNOSA-N	459.520	3.126	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408954573	ROAVRFNJPGBCLC-XDHOZWIPSA-N	474.469	3.221	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3Cc3nn[nH]n3)C[C@H]1C)C2=O	604404274	AVWBNNXWVHPBGU-YYUOZPCZSA-N	495.923	3.380	30	40	JGEB	biogenic
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1	2638408	IXIUSYVFHXCHTC-UHFFFAOYSA-N	457.508	3.246	30	40	JGEB	
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)cc1C	6148109	BZHYQNWNSMWNPX-RPBGBGCUSA-N	452.539	3.053	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20189619	IJIRJCNPZDZFRW-CJZRDCOESA-N	462.546	3.395	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCCC2	23756143	RYPZYLDEKOSEEU-UHFFFAOYSA-N	490.626	3.363	30	40	JGEB	
COc1cc(OC)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	31936770	XJXBAYSOYNQDAS-BYNJWEBRSA-N	471.517	3.244	30	40	JGEB	
C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)[C@@H]1C	59489862	QCNYBXFGGUDJEC-CPRDUDROSA-N	471.539	3.197	30	40	JGEB	
C[C@@H](Sc1nnc(CCC(N)=O)n1C[C@H]1CCCO1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	69538140	JPCNEQJKRFYRDI-KVPXZFMTSA-N	483.638	3.236	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(OC)cc1	96306010	RJVMFWAUEKSXMG-RXVVDRJESA-N	475.530	3.160	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102700343	RCJOGKUGHACZFP-ZHHPLPSFSA-N	475.501	3.175	30	40	JGEB	
CCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919679	KSDVJALEBFMGIZ-MEFGMAGPSA-N	456.462	3.197	30	40	JGEB	
Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(\C#N)C(=O)N1CCCC1	102963010	AWNCTEDPBTXJLH-YIHBBQGESA-N	494.414	3.095	30	40	JGEB	
C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408564795	FUIGUSMMYMYHTB-FVSDWULHSA-N	467.909	3.415	30	40	JGEB	
Cc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1	409008351	WHYXOTPJQHREKI-MZJWZYIUSA-N	464.501	3.224	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)O	409288301	FWLFOGSBIRSDIS-UHFFFAOYSA-N	473.327	3.133	30	40	JGEB	
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3)CC2)SC1=S	9542346	JLFYNMUADSHFLV-ZHZULCJRSA-N	479.631	3.113	30	40	JGEB	
CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1OC)C2=O)C(=O)O	12889346	MCSGEOJHJVWQGI-UXVBWJBJSA-N	469.490	3.314	30	40	JGEB	biogenic
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18198119	IVEBVCGPOONDQX-IVZQSRNASA-N	476.489	3.418	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1OC	33834267	BNUXFNHTTFDCHM-MJWYBRSISA-N	487.549	3.279	30	40	JGEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102728314	PUDURMAARRCKAS-HOGKFDNTSA-N	473.441	3.383	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408834221	UBHMSFOMYOEUNU-FQWPPLDYSA-N	473.554	3.009	30	40	JGEB	
Cc1c(/N=N/c2ccc(I)cc2Cl)c(O)n(CCO)c(=O)c1C#N	8437858	CXCCNRILKCXVNL-FMQUCBEESA-N	458.643	3.400	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CC)c2ccccc23)cc1	9557093	YVLSFPOFDYUCFP-MHZLTWQESA-N	476.529	3.387	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	12467665	JIUFUTDRZCZYSC-QFIPXVFZSA-N	454.523	3.161	30	40	JGEB	biogenic
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	13041531	IGYDGGFRFQEQOF-OVGZCAFISA-N	481.393	3.373	30	40	JGEB	
Cc1ccc(S(=O)(=O)NC2=C([n+]3ccn(Cc4ccccc4)c3)C(=O)c3ccccc3C2=O)cc1	13810171	WSIUAOGSFRZZHX-UHFFFAOYSA-O	484.557	3.359	30	40	JGEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1OC	14425023	JFHNECYOMSVFMZ-LJQANCHMSA-N	464.518	3.064	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nnc1C1CC1	21667886	WQEAEXWNDXZZCQ-GFCCVEGCSA-N	470.020	3.365	30	40	JGEB	
C=CCN(CC=C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1	67338064	CABFLJLXYPSVBS-UHFFFAOYSA-N	492.045	3.190	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	104827252	GSVYXJRYJXRTBO-COPMAWBXSA-N	472.592	3.083	30	40	JGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccc(I)cc1	408537806	XJOSECBELDKQAQ-LBPRGKRZSA-N	451.195	3.032	30	40	JGEB	
COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1O	409157089	PWYRCIBICKEFDY-OOOVJVDHSA-N	453.520	3.107	30	40	JGEB	
NC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409403269	HKJOBVGELOUHFP-UHFFFAOYSA-N	477.864	3.371	30	40	JGEB	
Oc1cc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br	6473864	OQASPZFLHORQJA-WSDLNYQXSA-N	486.330	3.072	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1	8817454	PRDWTKGMTAOAFM-JOCHJYFZSA-N	477.473	3.252	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	9046517	SLSQNYVRCOCINV-MRJHHRETSA-N	454.548	3.067	30	40	JGEB	
Cc1c(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1	9090269	FUUHEQAKQWHVNV-KIBLKLHPSA-N	460.410	3.113	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccco1	9234842	YJPNCCPJNPXGCR-QOJBNDRUSA-N	457.527	3.165	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9764499	YXWJPVYJKGICCY-UHFFFAOYSA-N	458.964	3.390	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1c(Cl)cccc1Cl	12571065	LJCWJJAFABJBMS-RGVLZGJSSA-N	459.311	3.369	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20081687	FXSHYWCKFAXWHP-NRFANRHFSA-N	472.563	3.066	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263280	VZHNYQHBKDZCRT-OAQYLSRUSA-N	456.564	3.447	30	40	JGEB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCN(c3ccccc3)CC2)cc1	22999035	BOGZGJPEDFHOBV-HHHXNRCGSA-N	496.615	3.242	30	40	JGEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)Nc2ccc(F)cc2)cc1Br	34690280	CBKBOSYBGGKAHT-AUEPDCJTSA-N	483.363	3.432	30	40	JGEB	
COc1cc(/C=C2\CNC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	39326810	JBISTWVGSGOQGK-ZEELXFFVSA-N	455.507	3.378	30	40	JGEB	
C#CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1	40146303	ORYQPENSILQUPT-MRXNPFEDSA-N	473.982	3.376	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OC	100302596	YTNXODAIHFCHJH-AXCQEXJXSA-N	492.313	3.086	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	102721650	WCWYOQGETCVNKW-JBCNATCCSA-N	471.506	3.098	30	40	JGEB	
Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@@H]1CCCO1	102918857	YDGMEKIARXIXAN-AQZBTXAHSA-N	453.502	3.058	30	40	JGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S1	409091962	RYHWXLVJPQKCKW-ZROIWOOFSA-N	498.351	3.260	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409237524	UZROOUBGEBLULP-LDADJPATSA-N	483.908	3.291	30	40	JGEB	
O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F	2684874	FNQYQPLQNIELSJ-UHFFFAOYSA-N	459.317	3.424	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1c(N)c(C#N)c2nc3ccccc3nc21	3295232	GCTCLYAXSIPRJU-UHFFFAOYSA-N	462.535	3.211	30	40	JGEB	
O=[N+]([O-])c1cc(/C=N/Nc2ccc(Br)cc2)c(N2CCOCC2)cc1N1CCOCC1	9234145	VDAFZTWUTGPODM-HZHRSRAPSA-N	490.358	3.477	30	40	JGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)n1	9244947	PCRNOZVRQUSBQX-PGLQMZEQSA-N	460.475	3.116	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556792	YZUAODNKUMBABO-RUZDIDTESA-N	450.466	3.127	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCCN(C)C)c1	13736476	YWDWQIASADHCOU-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1O	20310658	NZTTWDVAJTTXFC-OAQYLSRUSA-N	456.926	3.346	30	40	JGEB	
O=C(O)c1cccc(COc2ccc([N+](=O)[O-])cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409406656	KPQUVQPBWCFKJE-LATRNWQMSA-N	461.430	3.013	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(CC(N)=O)c3)C[C@H]1C)C2=O	524731026	HLMOWKPTJFSTLW-YYUOZPCZSA-N	470.909	3.304	30	40	JGEB	biogenic
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C	8926888	CNVUJTIECRUBBR-DEOSSOPVSA-N	479.577	3.335	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	9373050	NTTBKFVIIBWXRJ-IGIWSDCRSA-N	456.593	3.004	30	40	JGEB	
C=CCSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	10386679	DRUCTKDLUZQKOE-UHFFFAOYSA-N	486.575	3.288	30	40	JGEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)c1ccncc1)C(F)(F)F	12402200	QXAWTFUUFJWIRE-JOCHJYFZSA-N	458.440	3.193	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(I)c1	16006061	PRGWFGWPWBVCLK-UHFFFAOYSA-N	469.304	3.014	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263529	MVZYRNSZDHRXKH-JOCHJYFZSA-N	454.523	3.287	30	40	JGEB	
C/C(=N/O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2	100529772	VNCAVRVHPCEEBJ-WTHRLWDASA-N	474.510	3.345	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1	102877718	WQNZQSGKJJOTEU-BUANBSPESA-N	494.979	3.440	30	40	JGEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)o1	108169672	MIJVPCCPOGUQOJ-ZSOIEALJSA-N	494.685	3.477	30	40	JGEB	
Cc1c(NN=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	2250352	NMYFASYWKZHRNH-UHFFFAOYSA-N	494.511	3.452	30	40	JGEB	
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	2251864	CSLZTOYEFIMHTP-WKULSOCRSA-N	466.501	3.433	30	40	JGEB	
N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[nH]c1=O	8844183	YACSIHHSOJHNBO-UHFFFAOYSA-N	465.560	3.079	30	40	JGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	9244300	XVMODKPDUQNFEA-KZVIGXRYSA-N	450.535	3.392	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2C)cc1	9850062	ULHRGFIDIBRAMR-AIUXHPFZSA-N	469.519	3.240	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	11913798	FFKRXHOFKMRJIZ-KKSFZXQISA-N	471.506	3.156	30	40	JGEB	
C=CCN(Cc1cccs1)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC	12603414	GJTKTKHBAWOXRK-UHFFFAOYSA-N	450.611	3.072	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2cccc(S(=O)(=O)N(C)C)c2)cc1	65522929	VULTZNJGSAONJA-OAQYLSRUSA-N	470.547	3.215	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975389	IWOKUXFDEZXLQM-MLSMKVKPSA-N	461.565	3.041	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	102746678	QMWOKXSHPMKWNA-MOBKVPTQSA-N	454.571	3.198	30	40	JGEB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)c(Br)cc1OCc1ccccc1C#N	409377472	INWXRSXCKSKWDI-INIZCTEOSA-N	454.284	3.084	30	40	JGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(N)=O)cc1	1531142556	CGCZVCMBODYJHD-MYKKPKGFSA-N	457.328	3.203	30	40	JGEB	
C=CCOc1ccccc1C(=O)N[C@H]1[C@H]2C[C@H]1N(C(=O)C1(CC=C)CN(C(=O)OC(C)(C)C)C1)C2	1615057576	TZZGDSFXUZHRHN-DWLFOUALSA-N	481.593	3.394	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	720811	QREWKXHMCOBCAU-JOCHJYFZSA-N	463.490	3.275	30	40	JGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCOCC3)n2)c1	8427605	GZIDZRDFMMEOSL-WYMPLXKRSA-N	492.496	3.152	30	40	JGEB	
C[C@@]12C(=O)N(/N=C/c3cccc(Br)c3)CC(=O)N1CCc1c2[nH]c2ccccc12	12662092	ODCAMJFNHDTKQC-XUHCNCODSA-N	451.324	3.407	30	40	JGEB	biogenic
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n(Cc2ccco2)c1C	21841950	NDZQVTYTGZTOIJ-UHFFFAOYSA-N	475.549	3.103	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	29798421	MJCWNSHOJXOLMJ-QWHCGFSZSA-N	490.529	3.384	30	40	JGEB	
C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)/C=C\[C@@H](O)CCC[C@@H](C)C/C=C\[C@H]3[C@H]1O	100006440	GBOGMAARMMDZGR-QRTKCCASSA-N	479.617	3.492	30	40	JGEB	in-vitro
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)s1	102570810	PHBGWGDVSHHLSA-SELCWUDQSA-N	453.451	3.383	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918549	SIRRXTGEADRPMY-YEHWDRDESA-N	495.664	3.471	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)Nc3nccs3)C[C@H]1C)C2=O	604405525	PKRNAEJALWEJTL-XFNZEKPQSA-N	491.953	3.239	30	40	JGEB	biogenic
Cc1c(/N=C/c2c(N3CCC(C)CC3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C	1496687	WUGMVUFSNXPQRF-WPWMEQJKSA-N	456.550	3.479	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1	4019570	GLMBDLGBVUWOSA-PEBXRYMYSA-N	453.491	3.252	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1OCC	8721794	LKPRUVZNGOKYIA-JDCXBEBJSA-N	494.569	3.355	30	40	JGEB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C#N)cc3F)cc2)CC1	8814651	GYZSZLMVROXKAL-UHFFFAOYSA-N	453.543	3.273	30	40	JGEB	
Cc1ccc(NC(=O)CO/N=C/c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1	9613138	QYWHZRIGGNEKHF-HYARGMPZSA-N	460.512	3.067	30	40	JGEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)cc1	12551638	PHVAAKUFJIDRMH-WYMPLXKRSA-N	497.353	3.079	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	102483250	NEBMSUDMVCAUEG-AYWGPLOBSA-N	465.550	3.014	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102495664	XYXCWESHUAINND-AYWGPLOBSA-N	495.532	3.138	30	40	JGEB	
O=C(C1CC1)N1CCN(CC/N=C/c2c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c2O)CC1	102834294	WJKAOMBMOTYKDZ-OVVQPSECSA-N	488.548	3.126	30	40	JGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)C1=O	409137123	UCDPSOGVJRUZEQ-BDBXIWDTSA-N	451.548	3.168	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC	409358426	SZAWNNZIHUYVMP-MRXNPFEDSA-N	465.506	3.442	30	40	JGEB	
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1	1772572869	WIXZFNIBMHEUJH-UHFFFAOYSA-N	478.549	3.313	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(=O)O)nc2sc3c(c2c1=O)CCC3	2888957	BDUNXQZLGKGJIY-MRXNPFEDSA-N	469.588	3.037	30	40	JGEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9355076	GEOCAFMXNXJYPG-IBGZPJMESA-N	458.566	3.488	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1	9663471	FIFDGEXFLQMKQE-UHFFFAOYSA-N	456.531	3.074	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	10127240	LZYJPYSSIAWGDH-AEFFLSMTSA-N	487.626	3.198	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	11913795	FFKRXHOFKMRJIZ-IIBYNOLFSA-N	471.506	3.156	30	40	JGEB	
COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCC(=O)O	13286278	LTWOUHKXKDDCLI-MDIFQPDJSA-N	483.546	3.229	30	40	JGEB	
O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1	14067786	KCWPDUXGEKSYTN-HSZRJFAPSA-N	490.585	3.137	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1Cl	14730045	CEPZSIIXTWTYBB-UHFFFAOYSA-N	450.882	3.443	30	40	JGEB	
N#Cc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1	39595514	NSTDKFTWCPTOBK-UHFFFAOYSA-N	455.319	3.243	30	40	JGEB	
C[C@@H](O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	59485613	BUWAVRAWKGFIAX-ATZREPKTSA-N	476.614	3.023	30	40	JGEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccco2)nc1C	102694117	LOEHCDJYYPHFAG-UYTDBDHRSA-N	454.460	3.466	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC	102868797	YJTVKMXBEMOACC-ZHHPLPSFSA-N	483.517	3.323	30	40	JGEB	
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)c1	102918812	PAVDVOYWSGCNLP-UJZDEDLLSA-N	453.502	3.058	30	40	JGEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N	408914575	YLZDMMZUFIIWEU-LZYBPNLTSA-N	455.923	3.446	30	40	JGEB	
CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409280937	MPDCSBAKKHMWSY-UHFFFAOYSA-N	489.282	3.200	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1OC	8817985	KWFMNBHUFVFMHS-JOCHJYFZSA-N	486.952	3.268	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)nnc12	9444547	PLALNRADYYRTHD-UHFFFAOYSA-N	480.506	3.186	30	40	JGEB	
COc1ccc(CCCN(C)C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1OC	12889833	NPJROCCTZAXREP-UHFFFAOYSA-N	485.606	3.067	30	40	JGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)S(C)(=O)=O	22519734	LOAWTUUHWBVPRB-UHFFFAOYSA-N	486.575	3.087	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1	24923875	BROQUGAITYQVLF-UHFFFAOYSA-N	499.570	3.172	30	40	JGEB	
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	35179565	SBROWHXNAWLDKC-LQPBJRFZSA-N	473.989	3.422	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]23)cc1OC	35225535	ODXRMYXJGOGYEL-PKZHYYAPSA-N	473.610	3.415	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1	102518161	LKVCALVKPCLCQB-HFEWCJDKSA-N	459.481	3.490	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1	102880354	BPGMDUOVNNGOIU-MOBKVPTQSA-N	454.523	3.212	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccc(CO)cc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585293475	HYERVISJTMBGMR-IBGZPJMESA-N	477.594	3.110	30	40	JGEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1	2400553	VLPDISBEJJFIQI-JOCHJYFZSA-N	478.593	3.261	30	40	JGEB	
Cc1noc(C)c1COc1ccc(CC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1	3431708	JNNLPCUYGGVOEK-UHFFFAOYSA-N	458.474	3.390	30	40	JGEB	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(CC)cc1	8397440	YFCPLFAZDVUUJC-SFHVURJKSA-N	474.627	3.488	30	40	JGEB	
C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	8789051	PFYUSWKCIDXZRV-JDXASOKKSA-N	489.609	3.161	30	40	JGEB	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8836258	DRUYKVBODUCQAS-QHCPKHFHSA-N	450.535	3.304	30	40	JGEB	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cccc(Cl)c3)nc(N3CCOCC3)n2)c1	8872810	IFJICCOLRFEEEW-LPYMAVHISA-N	454.878	3.459	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	8896797	NEGZWJUITQZGGU-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)N[C@H](C)c2ccccc2)CC1	9031487	ZZOCKGGUEJKKRL-UYAOXDASSA-N	472.549	3.393	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1)c1ccccc1	9292184	YQVADSWLVLRECR-AJRCKTBTSA-N	469.541	3.419	30	40	JGEB	
C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)cc2C1	9639115	WUBSOOSXHCSFHS-CQSZACIVSA-N	475.592	3.139	30	40	JGEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CCCCCC1	12784039	OYHPYLCVQYIGMT-UHFFFAOYSA-N	473.426	3.032	30	40	JGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1	100914940	GLVXBVCWWLYFCK-HLAWJBBLSA-N	459.433	3.386	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101303097	UZVKYBSOHSSEHN-QVYPKILJSA-N	452.960	3.319	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1	224689051	RIPNZZDAMVNYHW-QGZVFWFLSA-N	474.589	3.411	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409408067	OVRDXIBZVCGSIZ-LATRNWQMSA-N	461.430	3.044	30	40	JGEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3646547	VGSMXXGITHPLGC-FQEVSTJZSA-N	477.476	3.458	30	40	JGEB	
CNC(=O)[C@H]1CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c2ccccc2O1	8726368	FEKKGPYTVLYLJP-HSZRJFAPSA-N	475.524	3.116	30	40	JGEB	
CCc1ccc(N2C(=O)C[C@@H](C(C#N)(C#N)[C@@H]3CC(=O)N(c4ccc(CC)cc4)C3=O)C2=O)cc1	11667539	GSJXODUWMGJGDT-FGZHOGPDSA-N	468.513	3.304	30	40	JGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)c3ccccc3)n(-c3ccccc3)c2=O)cc1	96400380	GXIGGEMOHOIYQL-PXCYAORCSA-N	466.518	3.072	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301236	HIHXQSFDBAJMMG-LYZDYTFKSA-N	487.647	3.386	30	40	JGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O	409290829	VELBQACOQLRMFE-UHFFFAOYSA-N	493.745	3.266	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	9292751	ANHKBISWVNIDII-JOCHJYFZSA-N	499.564	3.010	30	40	JGEB	
CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	12640650	HJXODTCFPLFWLW-VHXPQNKSSA-N	487.603	3.177	30	40	JGEB	
CC(=O)Oc1ccc2c([C@H](/C=C3/C(=O)c4cc(Cl)ccc4O[C@@H]3O)C(=O)O)cc(=O)oc2c1	16321855	WKWYNRDYDHNABB-BQLLACSNSA-N	470.817	3.060	30	40	JGEB	
C=CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1ccccc1OC	25023255	QOKGKCGVXGCZGN-UHFFFAOYSA-N	456.549	3.077	30	40	JGEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccccc4)CC3)C(=O)C2)cc1	100428817	NRIQLCYIUXDWLR-UHFFFAOYSA-N	492.645	3.199	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311020	HAAMYANTTHNPRJ-NVOQOCLGSA-N	484.905	3.215	30	40	JGEB	
O=C(O)c1cc(S(=O)(=O)OCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1Cl	226856355	JWAAZXNBAHLXQX-UHFFFAOYSA-N	459.863	3.193	30	40	JGEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1	260743383	PJMSCMKWKJYYQU-INIZCTEOSA-N	457.527	3.429	30	40	JGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1	408776850	RUIGTLOPYRQHLU-PHJXOXRPSA-N	466.584	3.425	30	40	JGEB	
C/N=C1/S/C(=C\c2cc(Br)cc(I)c2O)C(=O)N1C	408929169	HYUCNULNSJRJOT-UMMGRLDJSA-N	453.099	3.291	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C(C(=O)OC)=C1C	409005774	VRBLYESPCMQGIE-XDHOZWIPSA-N	483.908	3.047	30	40	JGEB	
C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I	409089487	NWVMARMAXUALIX-GMROUXNLSA-N	473.288	3.454	30	40	JGEB	
Cc1ccc(S(=O)(=O)/N=C2\C=C(ON3C(=O)c4ccccc4C3=O)C(=O)c3ccccc32)cc1	3296609	VXXIQNQDZWFIBB-YYADALCUSA-N	472.478	3.481	30	40	JGEB	
CC(C)C(=O)N1C2=C(C(=O)c3ccccc32)[C@H](c2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O	3636335	BMJVSRRGUCQVSO-SFHVURJKSA-N	475.932	3.480	30	40	JGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	9667392	YVBHVWLOECJBAO-UHFFFAOYSA-N	460.468	3.039	30	40	JGEB	
CC(C)n1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)nc2ccccc2c1=O	9884293	BIUFLFIVHVSCHM-UHFFFAOYSA-N	499.618	3.179	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1	14076536	CEYOJBFMAJAOBM-QFIPXVFZSA-N	450.970	3.408	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)cc1OC	20569488	UVUNANGHXYAUIT-JYYJXNPCSA-N	487.549	3.277	30	40	JGEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1C#N	59139949	QICBNIJQWIZPCS-UHFFFAOYSA-N	461.543	3.473	30	40	JGEB	
COc1ccccc1NC(=O)C[C@@H]1SC(N/N=C/c2ccc(Br)cc2)=NC1=O	72333072	WVTFYUXGIXEBKR-XYHOIZSOSA-N	461.341	3.408	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCC(=O)O	409067731	PPJWFKVWFBCQSW-XNTDXEJSSA-N	470.865	3.207	30	40	JGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1	3200162	XWXBVFYGOGTBTA-UHFFFAOYSA-N	455.883	3.229	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3c(C(=O)OCC)oc4ccccc34)cc2C1=O	8824925	DUDPFQWRXPGVGJ-UHFFFAOYSA-N	476.441	3.187	30	40	JGEB	
CC(C)C[C@H](C(=O)OCC(=O)Nc1ccccc1SCC#N)N1C(=O)c2ccccc2C1=O	9186298	WBVMSRKKFKYDIZ-LJQANCHMSA-N	465.531	3.495	30	40	JGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccc2c(c1)OCO2	12421186	XDQSZPPHKGHDBB-UHFFFAOYSA-N	452.492	3.339	30	40	JGEB	
O=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	13140470	YMFXVTMPQZYLNU-UHFFFAOYSA-N	480.546	3.281	30	40	JGEB	
COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O	28295069	KDKTYXJSMUCYRC-CTJICSLTSA-N	456.505	3.398	30	40	JGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1=O	100423255	UBFWBXSQYVOSES-KGENOOAVSA-N	482.265	3.068	30	40	JGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102889226	DNDHOPVMSBKVHU-MOBKVPTQSA-N	453.491	3.315	30	40	JGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225641291	UOCOPFVSQSFKGJ-SXWKCWPCSA-N	459.520	3.126	30	40	JGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(C)cc1	409353823	SCWOBTNWQXHIGV-UHFFFAOYSA-N	458.474	3.319	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1	409359176	NJEVVJTWFRLWPX-UHFFFAOYSA-N	488.500	3.327	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	9240943	QZMUFJFCNOPNFH-AYWGPLOBSA-N	466.534	3.297	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc2ccccc21	11650656	JTBYJCVZKBWDPG-UHFFFAOYSA-N	470.620	3.156	30	40	JGEB	
N#CCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc2c(c1)OCCO2	13015517	IFMDJHOIRFNGQF-UHFFFAOYSA-N	466.475	3.275	30	40	JGEB	
O=C(C[C@H]1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccc(Cl)cc1Cl	16524329	JOKXWIAASQWGHJ-CQSZACIVSA-N	463.302	3.121	30	40	JGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1	20227854	IMDFIYFOGZIAQL-HXUWFJFHSA-N	487.350	3.360	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(N)(=O)=O)ccc21	100874605	GPZOGOJXRAWZQH-JZJYNLBNSA-N	452.355	3.040	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)c1	102537841	NTALZCKHIVHKBK-MRJHHRETSA-N	474.941	3.349	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC3CCN(c4ncccn4)CC3)C[C@H]1C)C2=O	604404175	DSXMKJXGISAIFE-PWECECGKSA-N	498.967	3.213	30	40	JGEB	biogenic
Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3C[C@@H]2CC/C3=N\NS(=O)(=O)c2ccc(C)cc2)cc1	4551886	ZGEDGGJOCNOEKM-GMEOGYJWSA-N	488.635	3.482	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	4789326	AVOLXWSXHSTXCX-YFZFPPMRSA-N	486.521	3.176	30	40	JGEB	
CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2cc(S(N)(=O)=O)ccc21	9201820	NMRXIJSXYHXAPB-UHFFFAOYSA-N	475.621	3.246	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	9354202	GSKUFCLRKMLHHQ-NXLSWJSLSA-N	478.545	3.396	30	40	JGEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)c1C	13039831	OXZABIXNSYMUAU-UHFFFAOYSA-N	468.623	3.173	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1	16956614	JITMRFAVZJMGIC-NRFANRHFSA-N	464.499	3.126	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263289	HZZBTSADISQVQG-HSZRJFAPSA-N	466.509	3.301	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20310503	HHJRIGRVHNXFAV-DEOSSOPVSA-N	480.561	3.400	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634728	CLIMUEXSSAMONL-OBVRQNTFSA-N	494.422	3.120	30	40	JGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639335	KLZRRHAZLHHEFY-WBWGMUNBSA-N	451.795	3.360	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102885898	METWCSJMUYFZFS-ZHHPLPSFSA-N	465.502	3.481	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	408590276	HDFTTWJEQUWZSU-YBFXNURJSA-N	481.461	3.278	30	40	JGEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	408806074	ADISSHYDBOHPAH-MHWRWJLKSA-N	470.865	3.366	30	40	JGEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	1081801511	HVHFMHDZEZGVOE-OKFCBPFISA-N	499.475	3.395	30	40	JGEB	
N#Cc1ccccc1NC(=O)COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	3233592	YQEVYBBZKRCUQL-XMMPIXPASA-N	489.553	3.418	30	40	JGEB	
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	9306290	NHGULJYZOJRXQZ-UHFFFAOYSA-N	498.609	3.469	30	40	JGEB	
COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	9428340	CMKCBLLNDBSMJZ-NRGMSUJUSA-N	478.545	3.101	30	40	JGEB	
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	13041529	IGYDGGFRFQEQOF-WFJJUKAGSA-N	481.393	3.373	30	40	JGEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccccc1S(=O)(=O)N1CCOCC1	32962828	WCWOWAXOBYYZJL-UHFFFAOYSA-N	452.557	3.421	30	40	JGEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302565	DULSWYKBVRALIO-IGQVJXEMSA-N	481.640	3.326	30	40	JGEB	
COC(=O)c1ccccc1NC(=O)CCC(=O)OC/C(=N\O)c1ccc(Br)cc1	101545205	ZJJUZUPJYLZALJ-HAVVHWLPSA-N	463.284	3.376	30	40	JGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	102170102	RGKJJZFQHUXQCC-NXLSWJSLSA-N	464.562	3.475	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1OC	102513097	HTYJWCYBRGFZCE-ZHHPLPSFSA-N	490.560	3.181	30	40	JGEB	
CCOC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408742700	SFCAFAFHAZGKDW-RSFOSLOZSA-N	474.336	3.392	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	409050867	BQXMAKKCMJXTDK-ATVHPVEESA-N	455.488	3.271	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409403268	HKEGPAVUEYRSRW-BYIOMEFUSA-N	459.502	3.162	30	40	JGEB	
C=C1C[C@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O	3842869	PIBKIDIBQULXPL-QFIPXVFZSA-N	453.292	3.365	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1	4766971	MZAWYRBJJLNWCF-YIKPVDIZSA-N	469.534	3.500	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)ccc1OC	4767625	HUDXMJQZAVOTBN-WHIIXXIBSA-N	457.523	3.268	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	6407173	BXDZGUKLTHFIHD-SBXHHDGASA-N	464.562	3.456	30	40	JGEB	
COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12	9446207	KXZYSUDYBILFNG-UHFFFAOYSA-N	469.548	3.375	30	40	JGEB	
Cc1ccc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	13144478	NRXOAJFYADPLLI-UHFFFAOYSA-N	457.552	3.350	30	40	JGEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	13802100	ZAGPONALLUXGKM-SFHVURJKSA-N	452.559	3.212	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O	13811375	JEKTXSDNSBBISQ-LUCPSQSUSA-N	453.523	3.049	30	40	JGEB	
COc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)ccc1O	18198993	WBUVITUSWVIDGJ-FPTDNZKUSA-N	463.494	3.007	30	40	JGEB	
COc1cc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	20189455	BKRXNRGMDBNTHG-OBHLMDTKSA-N	478.545	3.101	30	40	JGEB	
C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1OC	27755424	NMMNZXMOACJXTP-TXPKVOOTSA-N	456.442	3.425	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	102563378	PHOSBOUDAQZKHJ-HOGKFDNTSA-N	451.523	3.006	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	102868100	DDSJLAXCJCHABQ-HOGKFDNTSA-N	451.523	3.006	30	40	JGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118929599	HKQBMMXSLNBLTI-GFSJTYNTSA-N	494.617	3.024	30	40	JGEB	
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)[C@]1(O)C(=O)COC(=O)C(C)(C)C	306120625	JWRMHDSINXPDHB-UKCBLMQRSA-N	494.575	3.441	30	40	JGEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409298032	VMPQCSTYEGMUDF-GFCCVEGCSA-N	474.311	3.299	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	409317713	RLDZEIDZXBBUGF-CYBMUJFWSA-N	487.354	3.427	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12	409320795	FFNWTOFJGBWUBC-UHFFFAOYSA-N	466.339	3.434	30	40	JGEB	
C[C@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@@H](c2ccccc2)C1)C(=O)O	1425475	XQTBBQGCZVDYHQ-WMZOPIPTSA-N	474.513	3.095	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	8858470	ZDAVZARAAUBBEP-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	10127247	LZYJPYSSIAWGDH-SJLPKXTDSA-N	487.626	3.198	30	40	JGEB	
CCc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)CC2=O)cc1	13098453	FSWXIPARVVILTP-IBGZPJMESA-N	482.606	3.491	30	40	JGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1	100951320	FWNFDQGECQOHHV-KRWDZBQOSA-N	453.520	3.395	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301286	VADSGZHIHURCBI-KDAGDKNYSA-N	473.620	3.213	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C	102534753	GRGINWDIPOIWRZ-ZMESVYRVSA-N	459.930	3.055	30	40	JGEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(C)cc1	408888319	ZARSLJVVVPSHGN-AWQFTUOYSA-N	455.321	3.354	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409277082	BCGWRIOTEBWWDW-LLVKDONJSA-N	489.282	3.364	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	409337299	TWMUQFGNKBCHDZ-XPCGLTFESA-N	490.581	3.241	30	40	JGEB	
CN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=Nc1ccc(N2CCOCC2)cc1	409386451	UATREKIFICDINQ-NDMCFCFYSA-N	475.574	3.197	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	8817175	ZMKXOVLIVIZORF-LJQANCHMSA-N	459.568	3.307	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(F)cc4)n(Cc4ccco4)c3nc12	9222243	PNIVCLHTDICQNQ-QUPMIFSKSA-N	453.433	3.351	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	9455263	DPFJRWMVTIVFPA-QHCPKHFHSA-N	483.517	3.480	30	40	JGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1	9982512	CEHSOKOCQBFGLU-FLSMSTFGSA-N	469.559	3.024	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c(OC)c1	12849391	BMAGPNFHPZYBKJ-BXKMTCNYSA-N	476.476	3.232	30	40	JGEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1CN1CCCC1	20233670	JLAZMMSFOYNPET-LGJNPRDNSA-N	477.521	3.087	30	40	JGEB	
N#CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2scc(-c3ccccc3)c2c1=O	23956416	NJPLRNPHVPPKJT-UHFFFAOYSA-N	459.531	3.200	30	40	JGEB	
CCN(C/C(O)=N/c1ccc(Cl)c(C(F)(F)F)c1)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82060697	BWMLWSMIKYMVNY-GFCCVEGCSA-N	455.886	3.412	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287498	LHQUBZYWNOSBNT-MRJHHRETSA-N	451.479	3.143	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	101288313	CFGLLFDDSBWMNE-NPJIAGGLSA-N	492.572	3.404	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1	102369178	LBTXDJQTRNQZLA-HOGKFDNTSA-N	454.523	3.211	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1	102525142	KPDLQQIYSJFGCI-AYWGPLOBSA-N	477.517	3.421	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1	408871371	YOXXVHHPQYLVPN-JSBGKLSNSA-N	466.129	3.304	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409360908	PMVBVIBJIOQLCH-UHFFFAOYSA-N	460.402	3.200	30	40	JGEB	
C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O	504714303	PFYUSWKCIDXZRV-BRWSSEJDSA-N	489.609	3.161	30	40	JGEB	
COc1cc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(C)c(C)c3)S2)cc(OC)c1OC	1254830	LYWYNOUOONUUFB-QVHMZZSFSA-N	470.551	3.280	30	40	JGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	2797358	KATPKFLWLKGPSM-FQWPPLDYSA-N	490.581	3.241	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1	8384569	XRRCWYHJQULKGW-QFIPXVFZSA-N	452.507	3.145	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	9177613	FPWHSKOFBHWKSR-SFHVURJKSA-N	457.552	3.077	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cc2ccccc2nc1Cl	16035637	QJKNKDJIELKXIU-LPYMAVHISA-N	475.914	3.263	30	40	JGEB	
C=CCn1c(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3	28556059	GYCCICAHOOORJB-UHFFFAOYSA-N	484.915	3.109	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313529	MLLXWALCTAZAFZ-SBXHHDGASA-N	478.545	3.014	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1	409355387	CDDDTWPGIGHWKJ-UHFFFAOYSA-N	469.998	3.499	30	40	JGEB	
Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9444185	ZNLATPDNXRZGHT-PCLIKHOPSA-N	478.578	3.437	30	40	JGEB	
N#CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	14186077	PXZAGDCRRRDUPL-UHFFFAOYSA-N	450.476	3.495	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(OC)c1	14251571	NAJDBMCQHGNANI-LVXARBLLSA-N	450.535	3.119	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32505005	BNLBJJAIDSRKRC-OAVRJRIGSA-N	495.420	3.302	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507318	IPIUDVIACXYFLR-PKBLUPHSSA-N	452.960	3.319	30	40	JGEB	
CC/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(OC(F)F)cc1	33538905	HIIBKRJRGCPWND-QJOMJCCJSA-N	484.481	3.443	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	35877321	IILJPGZHKBFMEV-YIILKADPSA-N	465.502	3.278	30	40	JGEB	
CC(C)Oc1ccc([C@H](O)CNC(=O)C2CN(c3ccc(Br)cc3C#N)C2)cc1	1635705567	VZXGLCHQTPZCRU-OAQYLSRUSA-N	458.356	3.394	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccc(F)cc5)s4)c3nc12	2358596	STDCVRLGTQGJGM-UHFFFAOYSA-N	476.518	3.462	30	40	JGEB	
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1	8426333	NNMLEANQLYAKMJ-QGZVFWFLSA-N	460.600	3.316	30	40	JGEB	
CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)C(=O)O	8876231	KGBWCBANTUTKBI-LHLRFHJVSA-N	499.516	3.323	30	40	JGEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	8996740	XHVVHORJPFUBJO-MOBKVPTQSA-N	484.549	3.094	30	40	JGEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	13942721	XKPOGLFISCHYDE-RXJBCPCZSA-N	496.545	3.127	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	14257360	YJDQDAVOEYEDRL-KZVLXBEFSA-N	490.581	3.372	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20265361	NCZYCLPFJQANDM-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506759	RJTGLWZWLXDOBU-XWGOGYMWSA-N	483.384	3.432	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	36037849	QPMHNDBVAUWGJQ-IFZYUDKTSA-N	483.542	3.396	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318405	JNUOZAONLWKSIH-SJYAKKJOSA-N	480.995	3.025	30	40	JGEB	
CN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	102677755	ULMGSMRIAVEZSK-SSPSPFOASA-N	458.470	3.164	30	40	JGEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408770443	XPHDTGXWMHQUQB-PHJXOXRPSA-N	496.610	3.433	30	40	JGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	409287537	WHRGOMLVHCQWAN-UHFFFAOYSA-N	486.370	3.095	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccncc1)C2=O	524729581	ZJCDSXMYTHTRCI-SINSKDIDSA-N	468.893	3.233	30	40	JGEB	biogenic
COc1cc(/C=N/NC(=N)c2nonc2N)cc(Br)c1OCc1cccc(C)c1	2207406	SERMSLBHAPXAPJ-NUGSKGIGSA-N	459.304	3.259	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OC)=C(C)N=3)cc1	2678574	AKMWJCSJKFOPSP-FQWPPLDYSA-N	460.555	3.281	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2F)n(CCc2ccccc2)c1=O	3443485	HWSMEPSFRXRWDO-GUEVHWMXSA-N	499.567	3.442	30	40	JGEB	
Cc1c(-c2ccccc2)sc(NC(=O)CSc2ncc(C#N)c(N)n2)c1C(=O)N1CCOCC1	9206136	OWGMBTMAEWDTOM-UHFFFAOYSA-N	494.602	3.171	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1C	9292752	ANHKBISWVNIDII-QFIPXVFZSA-N	499.564	3.010	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	9425141	ODWLXDPJQAYWKN-JOCHJYFZSA-N	490.472	3.231	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	20189093	KHAKRQYXSPKSAJ-BIRCFMGASA-N	492.572	3.491	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	20190439	NDEIPTGPBLIWOR-JBZDTAIVSA-N	489.590	3.310	30	40	JGEB	
COc1cc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)ccc1OCc1ccccc1	24138890	QOURTFBALONGMK-NDEPHWFRSA-N	498.539	3.229	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	33782066	MGFBNJMQROFRIL-ZTHZXAOBSA-N	487.549	3.279	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1	102497093	IIYKNMYFXVBZRI-ZHHPLPSFSA-N	489.532	3.462	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	408940772	VBTLZCPYHKIUBF-MHWRWJLKSA-N	469.837	3.325	30	40	JGEB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC(=O)Nc1ccc(C#N)cc1	3424101	GXVIURZYMPQHJS-NSHDSACASA-N	489.859	3.079	30	40	JGEB	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C	8382509	CTBHKOAPXBDFPX-PQYHCQQJSA-N	498.572	3.352	30	40	JGEB	biogenic,in-vitro
C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nc2sc3c(c2c1=O)CCCC3	9466818	RCDVYGPVNJPVBC-GFCCVEGCSA-N	474.608	3.133	30	40	JGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1	23146649	RXWSZCLUCFOQLK-UHFFFAOYSA-N	479.497	3.371	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32504943	SORMNAHCMQAGAZ-JITNXMJGSA-N	480.995	3.201	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635300	FHBBTSLKLXNPMV-ZWTLYLSISA-N	454.932	3.160	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	96335839	GVYXHCVXGVTVNG-KSFYIVLOSA-N	497.500	3.198	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100975324	MOPXMYPHCJLFGI-UFIXSJTLSA-N	451.957	3.377	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315406	NCKFJGJSNNOZTF-YGPMHPCDSA-N	482.986	3.198	30	40	JGEB	
COC(=O)c1cccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1	409389472	ZXWNXWKJZARGOT-QRVIBDJDSA-N	461.312	3.224	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccc(CO)cc3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294137	OQTFQZGBQZQNIG-LJQANCHMSA-N	477.594	3.110	30	40	JGEB	
C=CCN(C(=O)Cn1cnc2ccccc2c1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9713948	MVWQHUCSUCHKPP-UHFFFAOYSA-N	480.571	3.143	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1OC	32507300	DBQWAPZYKRQMHR-BFNGYNHWSA-N	498.985	3.340	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(Cl)c2)cc1	32507649	PYNFCTIUHGNVAP-PFXHXHRVSA-N	480.995	3.201	30	40	JGEB	
CCn1c(SCC(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)nnc1-c1cccs1	32922899	CZIUTNUYILYTIM-UHFFFAOYSA-N	450.553	3.397	30	40	JGEB	
O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccs1	35349190	HKCMFAFEYGLHRG-HXUWFJFHSA-N	496.614	3.199	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(OC)c1OCC(=O)O	59248619	RNXOJYZJRRQNIO-GZTJUZNOSA-N	466.515	3.027	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N	2245701	NFQALUHRYBLBNU-YLRSXTQRSA-N	472.636	3.182	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O	8951704	RONRXAIUWMDPMO-MHRKAZDTSA-N	481.577	3.288	30	40	JGEB	
C=CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1	8985074	ODCXKNBBZPCMHZ-UHFFFAOYSA-N	451.342	3.467	30	40	JGEB	
Cc1cccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2/N=C/c2ccc(Cl)cc2)c1	9340134	OQNFLKBOAVAZBJ-RUSSTLIBSA-N	461.996	3.322	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1	9420066	KVHMVNQFJRRMMF-XMVKNADUSA-N	464.952	3.026	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(F)c(Cl)c1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccc(F)cc1	9561901	FOFRMDQWXFZJFZ-AMKMWETESA-N	494.910	3.367	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	13010115	BIOQBBRFRVETMV-UHFFFAOYSA-N	496.633	3.090	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(F)c1	20219180	HPKHLVZULOMVAF-OAQYLSRUSA-N	471.529	3.477	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(OC)c21	100909873	HVKMWHZMWVDCNS-FCQUAONHSA-N	457.577	3.116	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1C	102727161	BAAHNVBZDMJWJW-HOGKFDNTSA-N	468.550	3.394	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1C	9018930	IQYRQFVUGAKUNN-QHCPKHFHSA-N	466.534	3.010	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc5c(c4)OCO5)n(CCCOC(C)C)c3nc12	9345516	SDVONJFCSBPCQG-BGABXYSRSA-N	499.527	3.114	30	40	JGEB	
COc1ccc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)CC2)cc1F	27541815	AMBCYFFNGXFTTG-OAQYLSRUSA-N	483.588	3.060	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1	32508096	BFVFOJWQPXCROU-SCQYRGFBSA-N	450.969	3.193	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635389	IZMSXRCARWBMGF-RNEAELQVSA-N	494.422	3.120	30	40	JGEB	
COCc1cc(C)nc(N/N=C/c2cc(OC)c(OCC(=O)O)cc2Br)c1C#N	33958182	USMLEDHVLSVXQX-GZIVZEMBSA-N	463.288	3.089	30	40	JGEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1	96306624	TZSMHTNGRUBRJS-BRJLIKDPSA-N	450.930	3.198	30	40	JGEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCC#N)C2=O)o1	107609733	BKOPRQPCNJWMQD-AUWJEWJLSA-N	494.685	3.477	30	40	JGEB	
N#Cc1ccc(F)c(COC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)c1	11539943	UFSGRMCVPYYNCR-UHFFFAOYSA-N	453.289	3.258	30	40	JGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCN(c2ccccc2)CC1	12421158	ZZEBOJCHFZQDBR-UHFFFAOYSA-N	463.563	3.324	30	40	JGEB	
C=CCn1c(S[C@H](C#N)Cc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	12898283	GGFVMXGKBYCFEE-NRFANRHFSA-N	495.630	3.379	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	13810467	SJJNSXKHUFUJQA-AYWGPLOBSA-N	499.592	3.091	30	40	JGEB	
Oc1cccnc1/N=C/c1cc(I)cc(I)c1O	15134989	MJRHIRGZFARFPE-OMCISZLKSA-N	466.016	3.453	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3C[C@H]3CC\C2=N/NS(=O)(=O)c2ccc(C)cc2)cc1	18151792	KWRPUWORZSRKKW-ABVXIVNMSA-N	488.635	3.482	30	40	JGEB	
C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCCO3)nc2cc(C(=O)O)ccc2c1=O	32626794	GQYMGLWPYDQFCN-UHFFFAOYSA-N	455.448	3.252	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	102892097	VVYCHWPPAGENDL-BUANBSPESA-N	474.561	3.095	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1	223657383	XWTJYHOSQGRPRM-HNNXBMFYSA-N	468.626	3.279	30	40	JGEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O	3470704	SJPVYMAMWBGKEO-UHFFFAOYSA-N	460.556	3.247	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	8917767	BKULYGKWNYMZML-KSELVJHUSA-N	490.597	3.117	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Br)cc1)c1cccs1	9453034	CNWJXKSAFDRHAO-INIZCTEOSA-N	452.326	3.098	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1	13163321	XJOQRPWOIRYONV-NRFANRHFSA-N	481.574	3.094	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CC)cc1	13843516	FSYSVYOQSOIFDU-YQMDHOPXSA-N	463.556	3.426	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1OC	16735045	DKDOZCKKMGCCTB-XMMPIXPASA-N	496.560	3.395	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1C	17180402	SPPSSWPOSOPSTM-OAQYLSRUSA-N	456.564	3.366	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1OC	32507297	DBQWAPZYKRQMHR-WGICHRRSSA-N	498.985	3.340	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)n(-c2ccc(F)cc2)c1=O	33489281	MHVMPBNDYGYVRJ-BCHRJMPYSA-N	491.588	3.245	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NN(C)C)c1cc(S(=O)(=O)N(CC)CC)ccc1-2	40143037	SMYGSWAVBUXLMJ-UHFFFAOYSA-N	492.667	3.042	30	40	JGEB	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)[C@H](C#N)C(N)=O	102071771	ZKWRWQBBIRNGEC-YSIASYRMSA-N	474.502	3.466	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102509140	ADCJADKWARKSRH-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102715879	FRCOCOGLMULKRO-ZHHPLPSFSA-N	450.535	3.229	30	40	JGEB	
C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409126360	NPNLDDMKGPKVEQ-KRWDZBQOSA-N	476.323	3.324	30	40	JGEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409356691	NLYHOWYUEKCPGT-UHFFFAOYSA-N	479.606	3.493	30	40	JGEB	
N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1F	2637506	SBSNHJSTJRFIPX-UHFFFAOYSA-N	451.376	3.064	30	40	JGEB	
O=S(=O)(c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1)N1CCOCC1	100439358	OEWXCAYSZKAHRV-LFVJCYFKSA-N	457.552	3.177	30	40	JGEB	
C=CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21	101094318	PQRRAVVLCAHQOU-VNRULFPQSA-N	491.616	3.018	30	40	JGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1	408693431	UFOYFOZWJKHPAY-UHFFFAOYSA-N	471.579	3.428	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NCCc1ccccc1	409343932	IHEUNIVKHZTVJZ-UHFFFAOYSA-N	469.998	3.499	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	9045732	FWPUUTOSBLGICZ-OAQYLSRUSA-N	463.494	3.081	30	40	JGEB	
N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(F)cc1	9464608	ITNCTPDMXPNSIU-UHFFFAOYSA-N	452.269	3.352	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503764	IBRQRUIHGNESQG-DGJSXLQFSA-N	464.996	3.188	30	40	JGEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	40108354	GLARCKZARVQVHE-UHFFFAOYSA-N	476.602	3.241	30	40	JGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101317030	PLWRLLZYVSXLFE-PONTWAKMSA-N	458.605	3.492	30	40	JGEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102504394	ZNJKKYJHNJZTBJ-HOGKFDNTSA-N	469.969	3.160	30	40	JGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	6460083	PHQWRRPGYVAGSM-LAUBAEHRSA-N	466.446	3.123	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	8817431	BIBUIHLYQNZELD-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)c1cccc([N+](=O)[O-])c1	9139735	VJJZAQVDDNUMBE-UHFFFAOYSA-N	455.883	3.229	30	40	JGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2cc(Br)ccc21	10059129	ZINFIQGETLYNJH-HXUWFJFHSA-N	461.268	3.359	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)n(C2CCCC2)c1C	10500008	IUMGNHZPQIBMFD-UHFFFAOYSA-N	463.494	3.090	30	40	JGEB	
Cc1cccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2/N=C/c2ccc(Cl)cc2)c1	13627489	OQNFLKBOAVAZBJ-KOCSHTJYSA-N	461.996	3.322	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccccn1	20229599	GLNIYFHTDIKLMA-QFIPXVFZSA-N	453.539	3.409	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCCN(C)C	102497463	RCKDVCOZMOXFHF-HFEWCJDKSA-N	462.550	3.333	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735177	XSPWNSRWSILMQJ-GOBYDPEUSA-N	463.578	3.449	30	40	JGEB	
CCOC(=O)COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409067856	DJAGYPMYGVOCTP-AWQFTUOYSA-N	453.249	3.149	30	40	JGEB	
CN(C)CCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O	1410142	KUMDOJFCHIBKGG-UHFFFAOYSA-N	489.597	3.163	30	40	JGEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1	2400554	VLPDISBEJJFIQI-QFIPXVFZSA-N	478.593	3.261	30	40	JGEB	
C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O	9003916	UWZGDUZYCSNUBQ-MRXNPFEDSA-N	489.644	3.049	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	9068463	GKHDSLFOYWEZRJ-OAQYLSRUSA-N	462.462	3.469	30	40	JGEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	102704952	KMNKUFPYOBCYAJ-JPONUYRWSA-N	466.968	3.272	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102859172	ILZBAJPTJQEATO-LEQIOXTRSA-N	450.535	3.392	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)s1	102874189	VMEMXPSRAACLEE-LFVOPCPISA-N	459.543	3.043	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1OC	108214828	ZPYPLSSMAQBIBU-UHFFFAOYSA-N	469.542	3.315	30	40	JGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409203395	WYCVSSPBFKMHPX-GZTJUZNOSA-N	472.270	3.132	30	40	JGEB	
N#Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2	712443	XINQJJZPKOSROC-UHFFFAOYSA-N	465.984	3.425	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Br)s2)CC1	10502311	JBGJDFZASFZMFC-UHFFFAOYSA-N	482.425	3.142	30	40	JGEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1OC	14425022	JFHNECYOMSVFMZ-IBGZPJMESA-N	464.518	3.064	30	40	JGEB	
O=C(CN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21)Nc1ccccc1	15774665	WFNWPTIJHPTSDF-NJNXFGOHSA-N	460.406	3.305	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OC	20229392	IVBULGAPTCIAME-XMMPIXPASA-N	496.560	3.395	30	40	JGEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCc4ccco4)CC3)nc(-c3ccccc3)c2CO1	20624831	ZEKARXBZUGUUSP-UHFFFAOYSA-N	499.571	3.030	30	40	JGEB	
O=C(NC(=S)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)c1ccc(F)cc1Cl	36425515	YNJFTVADITXRTR-UHFFFAOYSA-N	454.936	3.077	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1OC	101310770	HPVXNOHBTXBJOJ-CVGGIDTCSA-N	474.604	3.165	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102729916	ZYMITXVWBHLENY-GROYHEBESA-N	452.448	3.390	30	40	JGEB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)OCCN2C(=O)c3cccc4cccc(c34)C2=O)c1	226860855	OPLRJGSDNZYKLB-UHFFFAOYSA-N	459.863	3.193	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1OC	409045269	FYQVMGWXMWSDNE-XIJHVXPASA-N	492.313	3.086	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409346308	MHTKDVXJIJZKOE-MRXNPFEDSA-N	479.562	3.473	30	40	JGEB	
Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409358057	KAOHXKCRQQGUEU-UHFFFAOYSA-N	473.445	3.218	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc3c(c2)OCO3)c1	409408435	QOSTVYQDCAYXIB-WDIJOQRFSA-N	459.502	3.201	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	6407207	WGFYPVVTUHSFPJ-ZHHPLPSFSA-N	450.535	3.066	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccncc1	9689885	AMLXAXURCSKVIN-UHFFFAOYSA-N	498.634	3.432	30	40	JGEB	
CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OCC	15982323	WKCRKOUYKIUAKV-UHFFFAOYSA-N	485.562	3.208	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2cc3cccc(OC)c3o2)=C(O)C(=O)N1CCN1CCOCC1	20219827	NAJHJSAODCJKJC-QHCPKHFHSA-N	492.528	3.361	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309057	LMHVWHRUIDVUFX-QFIPXVFZSA-N	486.952	3.355	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	20358285	VBCMSKHMDHDWJH-HSZRJFAPSA-N	496.560	3.417	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1	24609154	MDOIIXNUYVAATO-UHFFFAOYSA-N	455.580	3.091	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	102368872	QFBDWHLMKDSUPV-NXLSWJSLSA-N	480.561	3.323	30	40	JGEB	
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918511	QJQTUBVOEIHWIT-AYWKGXEBSA-N	459.583	3.437	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408927822	RRXITMVJEQZVBV-FBHQFGEZSA-N	493.972	3.354	30	40	JGEB	
C=C(C)COc1c(OC)cccc1[C@H](CC(=O)OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604404925	MBDUWQKLIMUXAX-FQEVSTJZSA-N	481.549	3.487	30	40	JGEB	biogenic
CCc1ccccc1-n1c(SCC(=O)Nc2sccc2C#N)nnc1N1CCOCC1	8720570	SEOOIZMCWZPGLP-UHFFFAOYSA-N	454.581	3.330	30	40	JGEB	
C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc(OC)c1OC	12908601	UZADVOLJGBCCKF-UHFFFAOYSA-N	484.618	3.458	30	40	JGEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c1	13131030	LLRSWTBMNAHCOQ-DEOSSOPVSA-N	482.489	3.327	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	16735079	IGRVDCVTTMGXMO-IQMFZBJNSA-N	496.560	3.176	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20263689	QPGYLKDGACVEDB-HSZRJFAPSA-N	450.535	3.386	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C#N)C1	34856219	WTKJCJDQKHOVEF-MOVXZBDNSA-N	484.647	3.301	30	40	JGEB	
O=C(OCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21)c1ccccc1	59488045	DCTCYFHSBWNMMB-LFVJCYFKSA-N	478.486	3.237	30	40	JGEB	
CCOc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC)cc1	101087589	IJOBDVHGESRXSS-FAJYDZGRSA-N	471.517	3.006	30	40	JGEB	
C#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OC	409349707	VXTXOYRNJQKVAF-UYRXBGFRSA-N	454.529	3.262	30	40	JGEB	
CCC(=O)O[C@]1(C(=O)COC(C)=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	1569985089	KJYZDNSUFNSFOL-GHOUWFDVSA-N	490.568	3.427	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)s1	8892873	LDOVNKLTISPINO-IBGZPJMESA-N	459.543	3.200	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	9159441	YUEVSLAUQMLQFA-XMMPIXPASA-N	478.545	3.258	30	40	JGEB	
C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nnc1[C@@H]1COc2ccccc2O1	9253343	OXORFVBXXXQJER-INIZCTEOSA-N	468.564	3.296	30	40	JGEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1	23247960	YMNASXXOHGHGDF-UHFFFAOYSA-N	467.573	3.245	30	40	JGEB	
C=C(C)CN(CC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1	23866221	JUDHZCKOFCYUOT-UHFFFAOYSA-N	488.679	3.105	30	40	JGEB	
COc1cc(C)c(CN2CCN(C(=O)CSc3nc(C)cc(C)c3C#N)CC2)cc1OC	25526881	ICTGQPIDHUCFJH-UHFFFAOYSA-N	454.596	3.332	30	40	JGEB	
C=CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)c(CN2CCOCC2)c1	36612382	ISXBDQLMGHJKRD-DEOSSOPVSA-N	478.545	3.300	30	40	JGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1cccc(Br)c1	96924825	LGJWKMAZXOIHNJ-XKQJRBCRSA-N	468.376	3.175	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(C)c21	100910152	QZGPCDDNFKKJBH-GDMRICFJSA-N	483.615	3.183	30	40	JGEB	
C=CCc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OCC(=O)O	408858230	XWCGVNYKIGNCIH-OYKKKHCWSA-N	454.504	3.353	30	40	JGEB	
COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1cccc(C)c1	409008133	UJOIVHRSLGRDFQ-MUXKCCDJSA-N	494.527	3.233	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OC)c1	409300939	YYMTYBGHJHSFHO-LBPRGKRZSA-N	474.311	3.464	30	40	JGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC#N	409359570	OXROAXGPTDMQRL-BKUYFWCQSA-N	463.515	3.219	30	40	JGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1C	409406897	RMOXVKAQZWDEGK-BSWISCRUSA-N	459.502	3.162	30	40	JGEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)cc1	2249602	PIAYFTMQALFQNA-WKULSOCRSA-N	451.490	3.383	30	40	JGEB	
COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(Br)cc3)N(CC(=O)O)C2=O)cc1	3624403	GCRUBXVOLGZDNF-HXUWFJFHSA-N	459.296	3.381	30	40	JGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1ccc(Cl)cc1	8816615	WJQPXDURGRYXHX-AUEPDCJTSA-N	487.745	3.334	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1	9427754	SDBGMQCVHCIGID-UHFFFAOYSA-N	482.518	3.123	30	40	JGEB	
N#CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	13038401	ZEEWJJKYDSEZTQ-UHFFFAOYSA-N	498.552	3.266	30	40	JGEB	
Cc1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(C)c(C)c2C#N)cc1S(=O)(=O)N1CCOCC1	23078357	GTGOYLIRMSHXRO-GOSISDBHSA-N	488.635	3.327	30	40	JGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(Cc2ccc3c(c2)OCO3)CC1	82053602	HKCGPXDYAIWCMR-UBJUCSNMSA-N	468.594	3.060	30	40	JGEB	biogenic
C=CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21	101094316	PQRRAVVLCAHQOU-YWBAYFEHSA-N	491.616	3.018	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102927924	SBJHMCCSKLNTSL-MRJHHRETSA-N	453.495	3.285	30	40	JGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2C)S1(=O)=O	224586942	DPHPSCAIBMUOGU-UHFFFAOYSA-N	472.563	3.274	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	409002144	YECYOJAKZLILNS-WLGHQHAYSA-N	490.581	3.241	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O	409052119	IKRAVCOKNJCFBX-UNOMPAQXSA-N	497.525	3.329	30	40	JGEB	
CN(C)CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2)c2ccccc2S1(=O)=O	6011134	PJDJWAMBJMRNHZ-UHFFFAOYSA-N	475.570	3.234	30	40	JGEB	
Cc1ccc(C)c(NC(=O)/C(C#N)=c2\s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)c1	6148113	PKTPIDIRNZDORO-OVPFCUNLSA-N	452.539	3.053	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1)c1ccccc1	8951698	URLRWPSBCITEQC-YJJWPGKVSA-N	457.580	3.341	30	40	JGEB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCCC3)ccc21	8964112	RGNHAXQTSFNGOY-QFIPXVFZSA-N	451.958	3.096	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1C	9070718	XWWRQXYFDNSLPK-IBGZPJMESA-N	459.930	3.211	30	40	JGEB	
CN(C)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N	12421300	SAPSLCWMOHEAGE-UHFFFAOYSA-N	465.579	3.324	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C#N)C1	21548612	KTBQNYFWNSHSJE-MRXNPFEDSA-N	452.580	3.230	30	40	JGEB	
CCOC(=O)Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccco1	23934986	RPJPGNYJBLRWHC-UHFFFAOYSA-N	459.915	3.281	30	40	JGEB	
COc1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)cc1	23956382	ARGKOHNEMCCXQG-UHFFFAOYSA-N	490.585	3.326	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1	23982484	WVHCFYJCBRCLOZ-UHFFFAOYSA-N	491.598	3.030	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)cc(I)c2O)C1=O	96006184	OUWGMPIXNDTQDT-BJMVGYQFSA-N	464.078	3.429	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cccc(OC)c1	96306004	WYBXLWQYHFQOAR-NQIIRXRSSA-N	475.530	3.160	30	40	JGEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102892206	HNVMUFRCZYONCS-IUKMQXEJSA-N	492.572	3.335	30	40	JGEB	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(N2CCOCC2)cc1	254414988	KRGQDLIGDQISKX-SXBLMXAXSA-N	454.552	3.187	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12	3420436	VHLPBQCFHLFKOZ-XMSQKQJNSA-N	473.913	3.423	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1	8779681	MTOYCNYCDMJTHW-HSZRJFAPSA-N	466.534	3.090	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1	8905300	TZIIJMDTFCCYPX-OAQYLSRUSA-N	456.926	3.259	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1	9487473	WNHWQWYFFDKYTF-QHCPKHFHSA-N	486.480	3.418	30	40	JGEB	
Cc1nc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c(C)c1C	12564220	JKUXIUYQIHYSAJ-UHFFFAOYSA-N	472.636	3.462	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	13843451	XPPXKYBIOOSDKX-YQMDHOPXSA-N	477.539	3.038	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634554	DPLGAJXJFDLEHO-JROKQLJMSA-N	481.393	3.130	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100883322	IZXLCYMACJSUJK-DRGFOCDESA-N	473.576	3.207	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1C	102506024	OTUGBJINQYRZAO-PGVNHDJNSA-N	471.529	3.321	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	102527879	FNNPYXCFMBWXEO-MOBKVPTQSA-N	470.953	3.411	30	40	JGEB	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CC[C@H](C3=O)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	104151160	XIMIIHWJGBEWPY-CMOCDZPBSA-N	478.588	3.256	30	40	JGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccccc1	408887140	MIMFRJYKJOQDSE-XQNSMLJCSA-N	474.560	3.474	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1	8791208	UHCZOYDGFUSCHQ-JJFYIABZSA-N	467.474	3.022	30	40	JGEB	biogenic
COCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	8856310	JSOFHLWXABNFSF-BFHDZJHJSA-N	453.502	3.007	30	40	JGEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1OC	12311663	UXVUVMCJEMRKHY-NSHGMRRFSA-N	489.576	3.227	30	40	JGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc2c(c1)OCO2	12412074	NGBUVYNPZZPJLV-LWVPEANGSA-N	455.492	3.182	30	40	JGEB	
CCOC(=O)C1=C(CSc2nc(C)cc(COC)c2C#N)NC(=O)N[C@H]1c1ccc2c(c1)OCO2	12412600	RWEOASLECCXKKZ-NRFANRHFSA-N	496.545	3.100	30	40	JGEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1	13758000	SDQMTRKSAABQHT-XGMQVRTKSA-N	477.589	3.426	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	20561002	NQJFZVVIOZDKDO-GJULWVSJSA-N	471.550	3.276	30	40	JGEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCCN(C)CCOC)c1	32915162	QPJGWGNVODUZSZ-UHFFFAOYSA-N	480.030	3.419	30	40	JGEB	
C=CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21	100874744	AGQSCQCVDBSRFB-PYCFMQQDSA-N	472.375	3.349	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	102924798	OFHBJDSPZVUJIR-PGVNHDJNSA-N	498.536	3.090	30	40	JGEB	
CCOC[C@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OS(=O)(=O)c1ccc(C)cc1	115023386	WMCXUSWTEMZABQ-OAQYLSRUSA-O	482.644	3.391	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	408723131	NMKWRKBTNOOTIF-QQNJPBSNSA-N	454.438	3.353	30	40	JGEB	
Cc1cc(C)n(CCCNC(=O)c2csc(Nc3nccc([C@H]4CCCN(CC#N)C4)n3)n2)n1	585294623	SIPADMBTNXSPTN-SFHVURJKSA-N	479.614	3.013	30	40	JGEB	
COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C[C@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1	2366354	FSHLMNHPGOAWIL-MWTRTKDXSA-N	480.483	3.391	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)cc1OC	4763847	UVUNANGHXYAUIT-IIYZAJTGSA-N	487.549	3.277	30	40	JGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCCNC(=O)c3ccncc3)c(C)c2cc1Cl	9304924	XVGUBENOAHYROO-UHFFFAOYSA-N	469.925	3.193	30	40	JGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)CC1	20624581	YKTFVWKIHSOQEW-NDENLUEZSA-N	454.523	3.172	30	40	JGEB	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1OC	40488480	ZOFOJHXXOLFDBJ-NHDPSOOVSA-N	465.329	3.169	30	40	JGEB	
C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)[C@@H]1C	59489863	QCNYBXFGGUDJEC-LGIFARJTSA-N	471.539	3.197	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCC(=O)Nc2cccc(F)c2)c1	409407689	NRHYYJMYOSRZSN-FLBGIQCYSA-N	476.508	3.050	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	8894858	HSUNNXMGTBVHBK-BUANBSPESA-N	462.550	3.415	30	40	JGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@@H]3O[C@@]132	20112180	CBFIGQHHGJBHAY-BTZAVWNXSA-N	468.594	3.058	30	40	JGEB	biogenic
COc1ccc2c(c1)/C(=N\NC(N)=S)C[C@H](c1cc(Br)cc3c1OCOC3)O2	31870564	FDAASMVICIYVIP-JVDNRXPZSA-N	464.341	3.385	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32502608	OGASRPBBXQQPGB-ZRFXMRQPSA-N	450.969	3.193	30	40	JGEB	
CN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2C#N)C(=O)N(C)C1=S	59140062	ZJNOLIADGUCZIM-UHFFFAOYSA-N	470.348	3.498	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	100885262	IGYDGGFRFQEQOF-GFGLJSBJSA-N	481.393	3.373	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1	102542968	FMIDDWSEDZWOCF-JBCNATCCSA-N	469.494	3.073	30	40	JGEB	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	226694124	QSVQWKASDIVOJM-ZUBQWOOGSA-N	454.118	3.448	30	40	JGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OCC#N)c2=O)=N1	409033919	GBIXGKDWXUYDQC-VOSMRYOYSA-N	493.972	3.354	30	40	JGEB	
CSc1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccc(I)cc3c(=O)[nH]2)n1	3186762	JYWBRWALCYQPEO-VIFPVBQESA-N	497.705	3.183	30	40	JGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCN(C)C)C2=O)c([N+](=O)[O-])c1	9490901	KMNYRWOZILRZCI-CWJYSFMFSA-N	471.539	3.125	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1	13507932	MLGZZGDMRMTSER-QHCPKHFHSA-N	453.539	3.223	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc(OC)c1OCC(=O)O	16195375	MKJTWEQZOKGWFK-PXNMLYILSA-N	480.429	3.123	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1	20131422	VLBVOOHPXOMQSD-OAQYLSRUSA-N	456.926	3.346	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4ccccc4F)c(=O)n32)cc1OC	95951203	GWRQBYBQFPWDCO-XOYGFPHKSA-N	494.544	3.121	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101300054	CPOHNVIKXJRJGY-YMYHBSLRSA-N	464.012	3.250	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1Cl	102932022	NHNOYMJDSONXNK-MRJHHRETSA-N	456.926	3.103	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	409008173	VTCGKPRCAPXUFV-BOPFTXTBSA-N	484.486	3.479	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1	9123709	BEIWLGXGSFZUAU-NHFXJNLRSA-N	471.351	3.203	30	40	JGEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc(Cl)cc1	12603670	YDLASWIRVLXBKY-QFIPXVFZSA-N	498.008	3.252	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	12627895	JFYWVRJDKWNZGT-HSZRJFAPSA-N	496.560	3.013	30	40	JGEB	
Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)ccc12	12849259	NVMXGZSXPJZTBZ-UHFFFAOYSA-N	483.546	3.370	30	40	JGEB	
O=C(O)C1CCN(S(=O)(=O)c2ccc(N/N=C3/CCCc4ccccc43)c([N+](=O)[O-])c2)CC1	12961482	ZIOCZBVUAXNRFE-NMWGTECJSA-N	472.523	3.233	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2Cc2ccc(OC)cc2)cc1	13424339	RLPAJCFGKGZOMZ-VWOFGYOZSA-N	455.536	3.140	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	16713897	HSUGOUGRFCALIO-OAQYLSRUSA-N	453.495	3.442	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S	16741237	XYCOHTDFIXLFNZ-WQRHYEAKSA-N	478.555	3.423	30	40	JGEB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccc(OC)cc2)n2nnnc2N1	36618029	ZEPUCPAXLFVKSI-KRWDZBQOSA-N	460.277	3.313	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@H]3C(C(=O)CC/C=C/C)=C(O)[C@@]4(C)[C@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@]21O	100064948	AWAWQVBWAWCQSJ-GCUOHOTQSA-N	498.572	3.478	30	40	JGEB	biogenic,in-vitro
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)c(F)c2)C(=O)C(=O)N1CCN1CCOCC1	102621887	KVVGTWKLZMPDRJ-NXLSWJSLSA-N	498.551	3.375	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)c1C	102878303	ICXNOCYUORYTBX-QOJBNDRUSA-N	457.527	3.083	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCn1ccnc1	102930503	HASAYMQEPUQDHJ-AYWGPLOBSA-N	475.501	3.175	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	223358778	BOQSSQHVTPOGGC-JTQLQIEISA-N	463.006	3.271	30	40	JGEB	
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409088762	YBYXHXUTYYSKQS-CPNJWEJPSA-N	472.544	3.298	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	409099634	ROJDCOWOFCDOPK-LZYBPNLTSA-N	468.325	3.458	30	40	JGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	2797356	KATPKFLWLKGPSM-RNHBDSLOSA-N	490.581	3.241	30	40	JGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O	3646447	PSGWBAGKHIOJRW-OAHLLOKOSA-N	450.292	3.484	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1	9056925	UXMZTVHUUDTPQZ-UHFFFAOYSA-N	456.531	3.074	30	40	JGEB	
CC(C)CC[n+]1ccn(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	13496731	OYDCHMZVJGLEJZ-UHFFFAOYSA-O	450.540	3.048	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1	14166367	GMWAJGGWDPCZAO-YZSQISJMSA-N	451.548	3.045	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057623	LKWFOQQPTXVCDQ-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1cc(Cl)ccc1O	20309244	YBSQGHQNIMMFGT-IBGZPJMESA-N	462.955	3.408	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20310402	UROZOAFKSMCLBO-DEOSSOPVSA-N	480.561	3.400	30	40	JGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc1C	31936745	NMGVJXVXQMDZMV-UDLVZQBISA-N	467.529	3.366	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nc2sccc2c1=O	32946287	YRPNUQHJPPMHBU-UHFFFAOYSA-N	493.588	3.318	30	40	JGEB	
Cc1cc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)ccc1[N+](=O)[O-]	98053285	WTLLLTLAJSPSHU-MTJSOVHGSA-N	451.479	3.057	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1C	102931393	FAQNBAZPOJPMQT-PGVNHDJNSA-N	471.529	3.321	30	40	JGEB	
CCOC(=O)[C@@H]1/C(=N\Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2	107881066	IICTUWQEJNGWCU-VKFFZYAOSA-N	482.533	3.480	30	40	JGEB	
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	409296512	HZDKKYFXDCMYTE-UHFFFAOYSA-N	483.440	3.464	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1	409405521	HMOPJAAKYREWSX-SNHGZMDHSA-N	462.418	3.223	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	8441398	VOWKUCQUORMZSR-PIFXAOAFSA-N	465.502	3.482	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1OC	8837538	LCRIHFDUCQNULM-QFIPXVFZSA-N	486.952	3.268	30	40	JGEB	
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc3C2=O)c1	8876273	YAGPEJUZBWWHIG-AZHVYHFMSA-N	469.490	3.314	30	40	JGEB	biogenic
CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	9233803	GFQSZHFBBVGPBP-JBCNATCCSA-N	456.564	3.291	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9339604	QWIANYLLXMUFJB-JBCNATCCSA-N	456.926	3.103	30	40	JGEB	
Cc1cccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)N5CCOCC5)n24)COC(C)(C)C3)c1	9423467	PJPZIZOSSHHHDA-UHFFFAOYSA-N	492.605	3.455	30	40	JGEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556912	SHJDJLADOYSLAH-GYCJOSAFSA-N	452.894	3.228	30	40	JGEB	
CN(C)c1ccc(/C=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	18024420	FKWZSMOVFWSAHZ-UXHMZNKVSA-N	474.384	3.439	30	40	JGEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20171521	MZJBGYWRQWKMTJ-HSZRJFAPSA-N	467.541	3.192	30	40	JGEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)n1	22001233	UKOVZBIAERWVFW-SSDVNMTOSA-N	487.318	3.372	30	40	JGEB	
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392802	PRDQJOJDPPOGKP-UHFFFAOYSA-N	473.942	3.432	30	40	JGEB	
C=CCNC(=O)CN1CCN(c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])CC1	57296933	YNKLUDJIYSYOTL-UHFFFAOYSA-N	473.533	3.425	30	40	JGEB	
N#Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1	67219442	NYTOELGGENQRMM-UHFFFAOYSA-N	471.864	3.377	30	40	JGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1C#N	409371477	KBOLWIGUEGXENG-UHFFFAOYSA-N	469.133	3.339	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2cccc(C(=O)O)c2)c1	409408925	SCHCBFDLVKWYDY-BSWISCRUSA-N	459.502	3.171	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)cc1	1531337009	HOPIKJJDPQLGFF-DDFZXGMKSA-N	457.328	3.419	30	40	JGEB	
COc1ccc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9088971	CLNAKVFNEFNREB-ILUVLYFKSA-N	462.546	3.395	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556990	HUGVNHCOMFJUOF-WINIVTDRSA-N	458.514	3.439	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1OC	17180210	QYLBEWKWVVRVNA-QHCPKHFHSA-N	490.560	3.338	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	29798420	MJCWNSHOJXOLMJ-CHWSQXEVSA-N	490.529	3.384	30	40	JGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1ccc2c(c1)OCO2	83309518	NGBUVYNPZZPJLV-RWUVGJFLSA-N	455.492	3.182	30	40	JGEB	
Cc1cccc(NC(=O)CN2CCN(CC3=CC(=O)n4c(nc5ccccc54)[C@@H]3C#N)CC2)c1C	95349814	ADUZDNOWZKNBET-OAQYLSRUSA-N	468.561	3.097	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c1C	102501681	PKOANLSTNAJHGA-OBVHCKHUSA-N	453.539	3.100	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8779127	RJZUURLNHOKYIR-XMMPIXPASA-N	496.560	3.099	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1	9631981	PUMXLUCETXJUAQ-UHFFFAOYSA-N	475.526	3.101	30	40	JGEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccc(Br)cc12	9695181	WAUYHDCKRKPFQI-OAQYLSRUSA-N	461.312	3.190	30	40	JGEB	
C=CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nc2ccc(Cl)cc2c1=O	9727166	FBUYOSUFENJKIH-OAHLLOKOSA-N	457.939	3.284	30	40	JGEB	
C[C@@H](C(=O)N/C(O)=N/C12CC3CC(CC(C3)C1)C2)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	27104440	XDJPCRATPPAEJF-BTVKBFDZSA-N	492.580	3.316	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635137	SPHYKRZREQZLSE-SFEXGQDGSA-N	481.393	3.130	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	33834271	VZPWBHZLDXJJGH-XFPJRNFQSA-N	457.523	3.270	30	40	JGEB	
Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1	67240869	PABGUKOGSMOLHP-JTHBVZDNSA-N	498.674	3.064	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101306934	HKMJVNMWUMEKCI-NZEUXEMISA-N	466.968	3.029	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102863933	JKSMISQUDZSBLT-ZHHPLPSFSA-N	495.532	3.138	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1OC	102925041	FHEAYRPLOBVICT-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108041824	IOIOTCXWCORXCX-NRFANRHFSA-N	495.605	3.284	30	40	JGEB	
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408567668	HCENIYDQHAQLEM-QJVOSDODSA-N	486.322	3.038	30	40	JGEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccc(C)cc1	408886018	CTEVLVUNIJFSFD-HZHRSRAPSA-N	474.560	3.392	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C1=O	409044334	BIUNTGKRIIZTGY-NTEUORMPSA-N	454.298	3.069	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OC	409349990	VQFNHUHYFXKNOR-OAHLLOKOSA-N	451.479	3.052	30	40	JGEB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)cc1	1090048	LODYUXWNAKWGAV-XCVQFEFZSA-N	451.478	3.397	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222336	PITRHCSWMSVUMF-BYNJWEBRSA-N	471.517	3.006	30	40	JGEB	
Cc1c(Cl)cccc1-n1c(=O)/c(=C\c2ccccn2)s/c1=C(/C#N)C(=O)NCc1ccccc1	9715705	BHVRMHKBNFXUAT-DAXWHCQLSA-N	486.984	3.075	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20171200	YQKKGGACCCTHDV-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32503970	GQMYEGJWDDDTMU-UGJKGHESSA-N	450.969	3.016	30	40	JGEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1	49580962	DBHZRAICCXEAMC-SANMLTNESA-N	486.597	3.461	30	40	JGEB	
Cc1cc(C)cc(-n2nc(C(=O)/C=C/Nc3ccc(OC(F)(F)F)cc3)c(=O)n(C)c2=O)c1	100264232	HAIWNSHJFDEYBQ-CMDGGOBGSA-N	460.412	3.255	30	40	JGEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	408836349	QHHZYGYWCWAENB-RNHBDSLOSA-N	492.984	3.464	30	40	JGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(C)cc1	409407066	SIQUWNOCWTZXIG-BSWISCRUSA-N	459.502	3.162	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O	8706988	ORTYHEREMGYYCL-LBPRGKRZSA-N	478.983	3.003	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8897896	WGBBEOBWEOXSTL-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12769161	ZHAUXIVQYCTGRW-UHFFFAOYSA-N	477.590	3.078	30	40	JGEB	
Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C#N)c5)nc34)n2)cc1	57503697	CTRDMMMHTAICIL-UHFFFAOYSA-N	451.446	3.032	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102547031	ZSUXDWAZGNCJKB-SBXHHDGASA-N	479.577	3.405	30	40	JGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	102867284	YQOCBPRHWZDOCI-ZHHPLPSFSA-N	466.534	3.230	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	102891073	BATCPENPYZXHMA-NXLSWJSLSA-N	479.577	3.405	30	40	JGEB	
NC(=S)N/N=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1	217038837	VALDEVULYLUSIL-FSJBWODESA-N	462.984	3.491	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408834224	UBHMSFOMYOEUNU-RNHBDSLOSA-N	473.554	3.009	30	40	JGEB	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4213828	DALKLAYLIPSCQL-YPYQNWSCSA-N	472.578	3.335	30	40	JGEB	biogenic,in-man
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713331	AGKCHNAMKHIZPX-UHFFFAOYSA-N	471.517	3.399	30	40	JGEB	
C/C(=N\O)c1ccc2c(c1)OCCOCCOc1ccc(/C(C)=N/O)cc1OCCOCCO2	101660567	SZZZEBJVVGKPAC-RPCRKUJJSA-N	474.510	3.345	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	102523519	ILOGBSTUCPXTDO-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)c1C	102541679	QKVRBHKUCNAWEF-IAMBOQNYSA-N	492.532	3.135	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)c(F)c2)C(=O)C(=O)N1CCN1CCOCC1	102621892	KVVGTWKLZMPDRJ-SBXHHDGASA-N	498.551	3.375	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1	102651952	WTJJLKFOUXXJCM-ZHHPLPSFSA-N	466.534	3.230	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C1=O	409053945	DWNHPRCTNJNEPZ-CXUHLZMHSA-N	468.325	3.459	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1	4788072	RFFABSVRIIQNAI-IIYZAJTGSA-N	469.534	3.500	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	8827508	QYFUVQXAXHJLMH-JOCHJYFZSA-N	454.498	3.135	30	40	JGEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OS(=O)(=O)c3cc(C)ccc3C)c(OC)c2)C1=O	8921908	PKUCFGGJBMXLPG-XMHVBLFMSA-N	459.524	3.134	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl	9046366	BAGGMFPMCAJGIJ-JBCNATCCSA-N	474.941	3.349	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	12468067	MQZDXEYJKUDSMH-QFIPXVFZSA-N	484.549	3.169	30	40	JGEB	biogenic
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1	17208787	WPBLSQQALOHBTD-FQEVSTJZSA-N	452.463	3.256	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	20191789	OMRQFLAWMZWCSZ-OAQYLSRUSA-N	469.494	3.142	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33782083	UWTIQJVTASEKJC-OAQYLSRUSA-N	495.605	3.284	30	40	JGEB	
COC(=O)[C@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1)C(F)(F)F	97949741	CAKSROUKIUIVRG-LLVKDONJSA-N	475.235	3.390	30	40	JGEB	
CC(C)OC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409351964	ZWSZEWCZFNJPKJ-UHFFFAOYSA-N	460.284	3.077	30	40	JGEB	
CSCC[C@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1F)N1C(=O)c2ccccc2C1=O	3456528	LJYQOLXYZGZOKG-HXUWFJFHSA-N	483.521	3.033	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c1C	9275527	MEOGQSNSBXCEAZ-NRFANRHFSA-N	453.539	3.257	30	40	JGEB	
O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12908728	FOLFDQQPIQKLJA-UHFFFAOYSA-N	490.994	3.394	30	40	JGEB	
CCOc1cc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	16741047	BOZDIVQKCYPLJO-ATLBSJNBSA-N	491.429	3.258	30	40	JGEB	
CC1(C)Cc2c(C#N)c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc(N3CCOCC3)c2CO1	20064876	MMWZSTJSVSHINN-UHFFFAOYSA-N	483.550	3.280	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	20229106	MTNCHMVOXIZPAQ-HSZRJFAPSA-N	466.534	3.387	30	40	JGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317237	VJBIWUZSARRDRH-JLOSCXGNSA-N	495.667	3.328	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCC(=O)OCC	107827184	GVGYMOJZFFOOSL-XDHOZWIPSA-N	482.489	3.011	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)c2cc(Br)ccc21	2395012	PXMRYCAMQWPVGZ-ZCXUNETKSA-N	479.359	3.339	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	9312203	VLJQFWRVCSMAFE-QHCPKHFHSA-N	475.501	3.332	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9339560	QGRSJTIHIWDPTE-AYWGPLOBSA-N	492.528	3.204	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1	9783268	UYJUXSPEUZQRRD-UHFFFAOYSA-N	468.604	3.414	30	40	JGEB	
CCOC(=O)C1=C(CSc2nc(C)cc(COC)c2C#N)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2	12412598	RWEOASLECCXKKZ-OAQYLSRUSA-N	496.545	3.100	30	40	JGEB	
CCOc1cc(Br)c(Br)c(/C=N/CCCN2CCOCC2)c1O	16688120	VHTZMEAQHXWTGM-YBFXNURJSA-N	450.171	3.457	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)oc12	20219879	NVDNSCIQSREDCD-HXUWFJFHSA-N	465.462	3.490	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	20281799	YMGGLBLGNVSACZ-XMMPIXPASA-N	463.578	3.266	30	40	JGEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc2c(c1)OCO2	59139878	VJLFMNANCDUKPV-UHFFFAOYSA-N	450.516	3.322	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102866120	PELSJPICBHZYFW-AYWGPLOBSA-N	462.502	3.195	30	40	JGEB	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	239329010	KBDSLGBFQAGHBE-OEFIEMAGSA-N	470.518	3.137	30	40	JGEB	endogenous,in-man
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1	408813918	FWKBDNCHYCCTQD-PZHBDVNGSA-N	493.972	3.354	30	40	JGEB	
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409036741	LZQICKUYEKEWKV-JDCXBEBJSA-N	492.984	3.464	30	40	JGEB	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@H]1[C@H](C#N)C(=O)OCC	1082655	HQAYJNIDSLXRNC-JQWIXIFHSA-N	488.132	3.124	30	40	JGEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@]12C(=O)N(CC=C)c1ccccc12	2370280	CLZIVCXCCKILGU-RUZDIDTESA-N	452.507	3.004	30	40	JGEB	
COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c([N+](=O)[O-])cc1OCc1ccccc1	8721551	LBBPSGUXEHTMSN-ZMFRSBBQSA-N	482.472	3.394	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1	8968536	WOWZTBZRKXRMJR-IBGZPJMESA-N	465.487	3.409	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	9329524	NVMZVZURWFNFSY-FQEVSTJZSA-N	495.513	3.418	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2OC)c([N+](=O)[O-])c1	9579955	VSMYBOSPKMWZGB-KGENOOAVSA-N	450.517	3.479	30	40	JGEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)c2C#N)C1	10130606	NNNRUOWKRJRQIM-UHFFFAOYSA-N	486.619	3.340	30	40	JGEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCCCC4)CC3)nc(-c3ccccc3)c2CO1	20649301	ALWNBNILYXVRSY-UHFFFAOYSA-N	487.604	3.133	30	40	JGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc(OC)c1OC	22607075	CTZDEDRTXVYHPU-IBGZPJMESA-N	466.538	3.351	30	40	JGEB	
N#CCCOCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195774392	RCRIDFOSSLIJBU-UHFFFAOYSA-N	462.181	3.477	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409358145	KMXZTRQCRAFHJY-UHFFFAOYSA-N	485.953	3.477	30	40	JGEB	
Cc1nn(CCNC(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)c(C)c1C	585295060	YPTUJAAZVMQADP-HXUWFJFHSA-N	464.599	3.494	30	40	JGEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	4411250	YFGHTZHHTZVJHX-QFIPXVFZSA-N	486.569	3.390	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8859463	KTOKLBAQMFVWPD-FQEVSTJZSA-N	471.579	3.069	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	8919936	YQYQOFYOHYDQAL-AYWGPLOBSA-N	484.549	3.094	30	40	JGEB	
COc1ccc([C@@H](CNC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c2c[nH]c3ccccc23)cc1	9638379	VVZSBXLMGFIGQL-JOCHJYFZSA-N	455.518	3.170	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9660452	XUFYPHIRRQIBBS-FPTDNZKUSA-N	463.494	3.123	30	40	JGEB	
COc1ccc2cc([C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc2c1	9824269	RPCIHJUINRCVIV-SFHVURJKSA-N	463.559	3.357	30	40	JGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccc(F)cc1	12566124	UXLGIUVITKRMJA-QFIPXVFZSA-N	491.519	3.375	30	40	JGEB	
COc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	13058321	AWLAKOANVNRTOI-UHFFFAOYSA-N	458.584	3.017	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(Cl)c1	13803590	ABCAGOIAZZLLAG-UHFFFAOYSA-N	463.972	3.163	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264724	MVPWURHIVJLHTL-JOCHJYFZSA-N	486.952	3.268	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)O	59302431	JEILPSRRVXCNIB-LDADJPATSA-N	480.542	3.281	30	40	JGEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2Cl)OCO3)C[C@@H](C)O1	59523000	WJSBDTXTGCZEIA-ADPNTOFOSA-N	496.929	3.221	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	85412769	SKEUWMGUBBMTKC-AVRDEDQJSA-N	483.517	3.478	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1	409309021	ADGCORNYCTYYMX-UHFFFAOYSA-N	489.282	3.365	30	40	JGEB	
C[C@@H](Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)C(=O)O	409354206	AEVBPOJKQLLUMR-SECBINFHSA-N	466.675	3.252	30	40	JGEB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1N=[N+]=[N-]	5080748	BGFLXDJWUSEZOP-NXMWLWCLSA-N	461.496	3.233	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21	9222318	GSCDOMWCHVXULR-SGWCAAJKSA-N	461.909	3.342	30	40	JGEB	
COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C2CC2)cc1	12766648	JMOXGXBVJGEINP-UHFFFAOYSA-N	453.564	3.159	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(F)cc2)cc1OC	18199522	YQUPBYCAXJAGOB-VBKZILBWSA-N	463.465	3.178	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccc(Br)cc1	20064606	UHMWIUAEYOEXBX-HXUWFJFHSA-N	487.350	3.065	30	40	JGEB	
Cc1cccc(-c2nnc(/N=C(\O)CN3CCN(S(=O)(=O)c4ccccc4C)CC3)s2)c1	21704729	DQCKBWZBESJOBT-UHFFFAOYSA-N	471.608	3.416	30	40	JGEB	
Cc1ccc(C(=O)C[C@@H]2S/C(=N/NC3=NC(=O)CS3)N(Cc3ccco3)C2=O)cc1C	27642205	QNYKZSYHAFCYMY-NPNYCVGBSA-N	456.549	3.103	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32507284	MMIRCLGYRSOJOO-JLBSRVSVSA-N	456.923	3.462	30	40	JGEB	
CN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	102616898	ULMGSMRIAVEZSK-YMTHEEBLSA-N	458.470	3.164	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102714363	IDLMYUNGSMMEKO-MRJHHRETSA-N	478.457	3.413	30	40	JGEB	
C=CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409401951	COGBBEBMXPSRMW-DFEHZGFQSA-N	492.313	3.396	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1OC	8858447	VEUFAVNOKKTMHN-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1C	9271309	RCYIGAMTVKHWLA-HXUWFJFHSA-N	457.502	3.087	30	40	JGEB	
Cc1ccc(CN2C[C@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)CC2=O)cc1	9714528	NWJQRYHETNHYIZ-HXUWFJFHSA-N	482.606	3.233	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1	20129834	RJKHMLSYNVIJMY-FQEVSTJZSA-N	471.897	3.159	30	40	JGEB	
COc1ccc(CN/N=C/c2cc(I)c(OC)c(OC)c2)cc1OC	20195770	FHHCWQAKCREFHU-SRZZPIQSSA-N	456.280	3.449	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20561917	OTXOXUMYXPLRDN-GNSUPJDDSA-N	471.550	3.278	30	40	JGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)n1	96869804	PCRNOZVRQUSBQX-DKFVHQPUSA-N	460.475	3.116	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304459	CTRGCIUCGGEQNN-FGRRUMEVSA-N	452.598	3.276	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102889518	ATPCFVPTAAUXRO-ZHHPLPSFSA-N	465.550	3.014	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	107697263	HYGNOTMOTJPWRB-OAQYLSRUSA-N	495.605	3.284	30	40	JGEB	
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C=NN)cc1)n2C)c1ccccn1	255004330	YZWQGHCTBHWQCP-UHFFFAOYSA-N	499.575	3.473	30	40	JGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccccc1I	408533570	KEAHZFOAEZDNBJ-JTQLQIEISA-N	451.195	3.032	30	40	JGEB	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC(=O)O	409089181	HSZSAJRZLXNQHE-QPEQYQDCSA-N	479.226	3.108	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)N(Cc3ccccc3)[C@](C#N)(CO)C2)cc1	1772820908	CERYWAAUUQJBTC-UIOOFZCWSA-N	461.587	3.498	30	40	JGEB	
CCOC(=O)/C(C#N)=N/Nc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1	1652577	DSCSLGSXQXLVSS-XIEYBQDHSA-N	454.284	3.311	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C1\SC(=N)N=C1c1ccc(Cl)cc1	8705361	FLAWVEHLXRFZLW-MXYNSKDMSA-N	493.998	3.266	30	40	JGEB	
C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1Br	8778568	MVRIIMBRHOVKFO-UHFFFAOYSA-N	467.323	3.466	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1O	9235075	SHFOTAMSDCJQQO-UHFFFAOYSA-N	451.552	3.404	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccccc1F	9263870	ZVMPIVORNBRAEM-UHFFFAOYSA-N	452.515	3.191	30	40	JGEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9273320	SWSURCMZTJEEPW-NXLSWJSLSA-N	464.562	3.402	30	40	JGEB	
C=CCn1c(SCc2cn3ccccc3n2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9414255	LWEWILVGDCARBI-UHFFFAOYSA-N	496.618	3.092	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl	9664441	SIUJOLSQPJQMHG-UHFFFAOYSA-N	461.927	3.182	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20262942	APLNMWJRHTZCQK-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32506962	SRGRMKZHXPVUKU-IBSNTXEOSA-N	452.598	3.276	30	40	JGEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408537373	VOCYVEGKFHVJBZ-AWEZNQCLSA-N	492.229	3.109	30	40	JGEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OCC(=O)O	409069474	XVNOQLOOPCHNEK-UHFFFAOYSA-N	483.517	3.437	30	40	JGEB	
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1	8426332	NNMLEANQLYAKMJ-KRWDZBQOSA-N	460.600	3.316	30	40	JGEB	
COCCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2sc(C)c(C)c2c1=O	8942948	MKRRADWNJMVSSE-UHFFFAOYSA-N	467.576	3.247	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccs1	9043822	DDLQZWLJPRHMOK-ZMESVYRVSA-N	459.568	3.243	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9271259	NIIZORZSHKNNGO-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
CC(=O)Oc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1	13895726	CSRQPBQZFVLYFH-YZSQISJMSA-N	496.589	3.236	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1OC	16735042	DKDOZCKKMGCCTB-DEOSSOPVSA-N	496.560	3.395	30	40	JGEB	
C=CCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nnc1-c1ccc(Cl)cc1	24922867	CGABYYKQLRHIBG-UHFFFAOYSA-N	450.008	3.104	30	40	JGEB	
COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)c(OC)c1	95481173	FVWQXYSBMYSDMU-UHFFFAOYSA-N	487.560	3.480	30	40	JGEB	
CN(C(=O)COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)C1(C#N)CCCCC1	96448477	ZKZSXZNCJPXGAQ-HMMYKYKNSA-N	460.494	3.159	30	40	JGEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	100821824	PSZLKSUSQJZDNB-FLFQWRMESA-N	466.540	3.232	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O	9354009	UKOPTYBCQZJECC-MOBKVPTQSA-N	454.523	3.091	30	40	JGEB	
O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	9639170	SXJKQNZWJALTDE-MDZDMXLPSA-N	461.927	3.006	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32507296	XBYGCJWZGNTZMZ-VLWKVARASA-N	468.959	3.332	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306077	MQATVHVCRGVGAC-JFOZHCFESA-N	454.932	3.160	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1	102927409	KQABZEQNPGSTAQ-PGVNHDJNSA-N	450.514	3.464	30	40	JGEB	
CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	248296403	XIROMIKWUKFPAA-FXTUREPZSA-N	476.588	3.163	30	40	JGEB	in-vitro
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1I	408692247	IKSBTGCLWZUNCY-GXDHUFHOSA-N	466.275	3.260	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br	409146322	KOAUNEFXFTWWDW-IZZDOVSWSA-N	475.114	3.345	30	40	JGEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2)cc1	409217057	RCHWDKKVFKSEPK-CCVNUDIWSA-N	492.511	3.002	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	9339725	UQJCYEUCGKPDNE-QCHPHUCNSA-N	494.544	3.121	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Br)cc1	13041537	XYVKHSJRPUFYAB-SKOAFDGASA-N	451.367	3.364	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1	102538540	WBHCHDRRDIJTOA-OBVHCKHUSA-N	453.539	3.182	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102885901	METWCSJMUYFZFS-AYWGPLOBSA-N	465.502	3.481	30	40	JGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccc(F)cc1	408538076	YUQOJYVUHMSCKP-AWEZNQCLSA-N	451.195	3.032	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409356769	HJZLGQVULXUMOC-CYBMUJFWSA-N	459.886	3.367	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	8859286	RLRDPFQTJQIMGF-JOCHJYFZSA-N	452.507	3.063	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8893232	XNCGIKFXHAMMFK-QHCPKHFHSA-N	462.502	3.352	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	9191150	PFXSKSCIIFOSBG-OSPHWJPCSA-N	480.536	3.450	30	40	JGEB	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	12362646	WYFWXYHQGOITEK-OCSSWDANSA-N	460.542	3.115	30	40	JGEB	
CN(C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)[C@@H]1CCS(=O)(=O)C1	18025987	ZODNAMGHGWDYBS-LLVKDONJSA-N	475.539	3.438	30	40	JGEB	
O=C(CCN(/N=C/c1ccccc1[N+](=O)[O-])C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	27548560	OTPXYXXIDXVRAG-LFVJCYFKSA-N	483.550	3.219	30	40	JGEB	
C/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	40161325	ILGLOSFHESAVBQ-QFEZKATASA-N	486.541	3.437	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C	102525562	UILRBKNUCFGAAZ-QOJBNDRUSA-N	473.957	3.445	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1OC	222573308	ZUXJRDMGWQHUQW-QGZVFWFLSA-N	469.563	3.298	30	40	JGEB	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OC(=O)c1ccc(OC)cc1	2805869	DAFOFVBFKNGWEU-UFFVCSGVSA-N	499.330	3.085	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	9409870	KMNKUFPYOBCYAJ-AFCOFCJJSA-N	466.968	3.272	30	40	JGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713448	BDECGONUMCNCLI-UHFFFAOYSA-N	471.517	3.399	30	40	JGEB	
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12402183	YFHONTYDARXMER-QKFKETGDSA-N	480.483	3.391	30	40	JGEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)cc2)C1	13592312	JUSATBXHHLBKAL-MPRKLJSHSA-N	468.575	3.451	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1	18102046	PPKGVQPBFWGGTB-AIUXHPFZSA-N	469.519	3.240	30	40	JGEB	
C=C(C)C(=O)OCCOC(=O)NCC[C@@H](C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C	25724624	UEKHZPDUBLCUHN-GOSISDBHSA-N	470.563	3.120	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1	101164252	OEYKCOZZNPVMRC-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102652820	AIDIZAMGQLJBRF-SBXHHDGASA-N	488.544	3.232	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCN1CCOCC1	9240938	HXTJLAAICQNNFP-ZHHPLPSFSA-N	462.502	3.195	30	40	JGEB	
CC1(C)Cc2c(C#N)c(N3CCN(CC(=O)Nc4nccs4)CC3)nc(-c3ccco3)c2CO1	20648191	VJCHREDMOAJJKL-UHFFFAOYSA-N	478.578	3.282	30	40	JGEB	
N/C(=N\OCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1ccc(OCc2ccccc2)cc1	48344477	ZRLKJKGXYSWZFM-UHFFFAOYSA-N	458.518	3.433	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(OC)c3n2C)cc1	100843447	YYVBXLSUECSWDF-GHVJWSGMSA-N	457.577	3.352	30	40	JGEB	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408732725	XWSWMTUBFAUEFL-JOCHJYFZSA-N	479.493	3.481	30	40	JGEB	
COC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	8789618	NOFWOALFKWFMLR-QVYHQVDHSA-N	450.622	3.230	30	40	JGEB	biogenic
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	8817081	CYGBIWPRPQMXDY-JOCHJYFZSA-N	478.524	3.001	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc(Br)cc1	8818122	RFAQKUWMGPNDNG-GHNGSUTGSA-N	477.380	3.265	30	40	JGEB	
CCOc1ccccc1/C=N/OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9612947	FWTJVWNGGWPPBW-NLRVBDNBSA-N	481.574	3.122	30	40	JGEB	
N#Cc1c(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)sc2c1CCC2	13117646	KFCVGFXVHVBLIH-UHFFFAOYSA-N	495.008	3.068	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20150175	PPDNWCCHHRRQFD-RUZDIDTESA-N	486.572	3.400	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1	32502587	PMXUGTGTGCSBGZ-SCQYRGFBSA-N	450.969	3.193	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)c1ccccc1	32639556	YTVYLNHUVPQMFJ-SJTPKYKMSA-N	498.367	3.206	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1Cc1cccnc1	102698245	DMQSVEPGQOHELN-AYWGPLOBSA-N	458.470	3.483	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)[C@H]1c1cnn(C)c1C	103160136	SWRZOIVIYJFANO-AIPHJMKMSA-N	451.571	3.482	30	40	JGEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCC	214657333	DUONHIJCJHJETH-XMHGGMMESA-N	460.552	3.108	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O	409084339	XRCQNJPWIYVUNM-ZSOIEALJSA-N	470.341	3.424	30	40	JGEB	
CCOCCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)C(C)(C)C	3255326	OBOGYPYEFRSATM-FEGWUIOZSA-N	464.534	3.056	30	40	JGEB	
CCOC(=O)c1[nH]c(COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c(C(=O)OCC)c1C	9315502	VTGCJBLRIAWZJV-CSKARUKUSA-N	470.478	3.344	30	40	JGEB	
COc1c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)cc2c(c1OC)OCO2	96335796	VTRZLICDTQOOBB-GOSISDBHSA-N	486.546	3.168	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N	2255898	XRYNDDQUJDBSEE-BOPFTXTBSA-N	460.650	3.262	30	40	JGEB	
C=CCn1c(=S)[nH]c2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)ccc2c1=O	12549483	ZLNFSXWNBHFFPT-SFHVURJKSA-N	456.593	3.110	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	15884980	QAURHDCVKBYEMQ-PGRDOPGGSA-N	451.475	3.224	30	40	JGEB	
CN(CCOc1ccc(Br)cc1)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	16695832	CRNBUAXYDLVEBC-NRFANRHFSA-N	457.328	3.056	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	19309179	WMUPBVXWRUMGSC-AREMUKBSSA-N	465.525	3.267	30	40	JGEB	
CC(C)c1ccc(-c2nnc(/N=C(\O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)s2)cc1	32722605	IKBPBUQUQZXWIQ-OAHLLOKOSA-N	461.569	3.082	30	40	JGEB	
COc1ccc(/C(=N\NC(=S)NN)[C@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	102956507	FAEGECRBIMIFGK-IJTHWDHXSA-N	476.558	3.232	30	40	JGEB	
Cc1ccc(-n2c(=O)/c(=C/c3cccc(Cl)c3)s/c2=C(/C#N)C(=O)N2CCCC2)c(C)c1	105752377	LXRGVDJGAXMDEH-RXTWNLTASA-N	463.990	3.295	30	40	JGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1O	409031392	AHUGEHKNUQXZSI-FQWPPLDYSA-N	490.581	3.241	30	40	JGEB	
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC	409170358	UZRXMRJUQGQIFV-MDIFQPDJSA-N	467.547	3.410	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)sc2c1CCCCC2	13117795	LEYBKQNLTOYEJL-UHFFFAOYSA-N	486.663	3.365	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1)c1ccccc1	13810646	HTYBYJLQQVNQKF-AJRCKTBTSA-N	496.548	3.188	30	40	JGEB	
CN(C)/C=C(/C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(I)cc1	33413029	YINXSICVTSIPQW-YFHOEESVSA-N	486.528	3.109	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1)c1ccc2c(c1)OCCO2	97952686	BLTCQBXTSRDLJQ-JOCHJYFZSA-N	463.465	3.462	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	102515103	WZXHXQOSICZZPN-ZHHPLPSFSA-N	468.550	3.481	30	40	JGEB	
C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	253499126	PFYUSWKCIDXZRV-PXUJBDRCSA-N	489.609	3.161	30	40	JGEB	biogenic
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	409153098	KVBSSDPCBCHANM-JMIUGGIZSA-N	466.471	3.111	30	40	JGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OC	2807046	SDCWYGIQKUZCBT-WOJGMQOQSA-N	460.293	3.011	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	12658945	CXHGWWJVUPMWKJ-IZHJTAOTSA-N	471.642	3.468	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1)c1ccccc1	15401579	YQVADSWLVLRECR-YPSOSYAVSA-N	469.541	3.419	30	40	JGEB	
CCCCCNC(=O)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	18951129	CLHXWXWBSMTBHA-UHFFFAOYSA-N	478.574	3.476	30	40	JGEB	
N#Cc1ccc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	19823431	OXYUYEODPVCBGY-UHFFFAOYSA-N	468.557	3.447	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20171052	CGTZOZDMNISXHA-QHCPKHFHSA-N	484.524	3.231	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nnc1[C@@H]1CCS(=O)(=O)C1	21999287	FAKABFTZTRVXEW-ZLCDGRSFSA-N	478.684	3.179	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	102735028	PNBWQTHBHNFNLE-MRJHHRETSA-N	456.926	3.103	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102735222	LXAHGGFGPLOFEO-LFVOPCPISA-N	482.562	3.486	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)o1	102860570	SAVYPMXJICCMAN-IMCUGVDMSA-N	466.534	3.055	30	40	JGEB	
CN1/C(=C/C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C(C)(C)c2ccccc21	103140678	RWLXJWSTWKMZGA-FYJGNVAPSA-N	476.982	3.384	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1	2307152	FEUMTANEDFRDHS-ODFZLOHPSA-N	459.571	3.030	30	40	JGEB	
Cc1ccc(Nc2nc(N/N=C3\C(=O)Nc4ccccc43)nc(N3CCOCC3)n2)cc1Cl	8989914	LPSCSIDYGDVGTM-UHFFFAOYSA-N	464.917	3.182	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	9191152	PFXSKSCIIFOSBG-XDHUDOTRSA-N	480.536	3.450	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)NC1=S	9260158	MKPVJUYDPNEAKN-CXUHLZMHSA-N	486.933	3.439	30	40	JGEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9302157	UGXDAJRQDGYWPA-SBXHHDGASA-N	464.562	3.320	30	40	JGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](C(N)=O)C2)c1	12678507	YZGOSTYLLVELBX-MRXNPFEDSA-N	491.997	3.067	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)n(C[C@@H]2CCCO2)c1C	36383376	QOKJALZXZDTXKQ-IBGZPJMESA-N	484.000	3.206	30	40	JGEB	
CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	55412848	BGLNQFGMNKPOED-FQEVSTJZSA-N	487.560	3.487	30	40	JGEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/N=N/c1ccccc1	95870031	OUQFJJMINLXBAE-QZQOTICOSA-N	455.558	3.169	30	40	JGEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(SC)cc1)C1=C(N2)c2ccccc2C1=O	3646394	CNPYORIFGMRRHI-GOSISDBHSA-N	461.543	3.460	30	40	JGEB	
O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	9284234	PYRHLYWNDOWXOD-MDZDMXLPSA-N	495.479	3.371	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OC	100302591	YTNXODAIHFCHJH-RCDAEVGLSA-N	492.313	3.086	30	40	JGEB	
N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	100501164	LVISNELYFWZYEA-QVHMZZSFSA-N	463.475	3.377	30	40	JGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	409296885	JOPDZZCXKXQUGJ-UHFFFAOYSA-N	457.328	3.203	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	6157762	WIZCNUYFXIYUMS-XSAFGROZSA-N	496.364	3.273	30	40	JGEB	
CC1(C)Cc2c(C#N)c(N3CCN(CC(=O)NCc4ccco4)CC3)nc(-c3ccco3)c2CO1	9575968	SADQLDCWZQCFAA-UHFFFAOYSA-N	475.549	3.096	30	40	JGEB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)cc1	9729149	KFBBSUORMQAPDV-GOSISDBHSA-N	451.556	3.171	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20029291	MOYNTYBUTTWQDK-JOCHJYFZSA-N	484.524	3.144	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192879	OXVMESCRWGCRAH-AREMUKBSSA-N	465.525	3.185	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	35877284	XJDWAWHFTQNWGF-MJWYBRSISA-N	459.564	3.302	30	40	JGEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)c1	58054416	SXIKHENZGSZZAV-UHFFFAOYSA-N	471.535	3.494	30	40	JGEB	
CCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	239403106	RMZJQKWFKJLFSQ-BDVBWOLYSA-N	529.627	3.107	30	40	JGEB	biogenic
C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409045254	IFXLZSDSFPZFTJ-OWXSRONMSA-N	481.577	3.386	30	40	JGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC#N	409193815	FLYRWYGQYNQAOU-MTJSOVHGSA-N	495.513	3.434	30	40	JGEB	
N#Cc1ccccc1NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2	3390479	GAPBAGBKVUGEAN-UHFFFAOYSA-N	490.497	3.208	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1	8859860	FBEIDDPNLMTVAA-XMMPIXPASA-N	496.560	3.013	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	8926741	SJTIBOLTNSBJCY-DEOSSOPVSA-N	480.561	3.400	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)n(C2CCCCC2)c1C	12567747	NRZKPJYDDWKRKZ-MRXNPFEDSA-N	490.655	3.243	30	40	JGEB	
Cc1nn(C)c(C)c1CCNC(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293695	KFBWBGHCQOAFAH-GOSISDBHSA-N	478.626	3.308	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	981559	TWKMIGJTEJUGKQ-KPKJPENVSA-N	489.141	3.433	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1OC	2446413	WHAWTAORGSNZJF-KQWNVCNZSA-N	491.569	3.012	30	40	JGEB	
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccccc4)s3)c(=O)n2c1	8611546	LRCXXLBCMVDLMA-UHFFFAOYSA-N	458.528	3.323	30	40	JGEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8905285	BEJOVNZNXZFLQG-AYWGPLOBSA-N	450.535	3.228	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20219262	AYZYXJOBIGVZFN-HSZRJFAPSA-N	466.534	3.387	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506762	RJTGLWZWLXDOBU-FBILQTODSA-N	483.384	3.432	30	40	JGEB	
COC(=O)c1ccc(NC(=O)/C=C2\S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1	102521763	GIHMGYWJLQFMNK-IHBPUYGKSA-N	487.541	3.417	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccc(CO)cc3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294136	OQTFQZGBQZQNIG-IBGZPJMESA-N	477.594	3.110	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	3382642	AYZGWEKAEBRZTO-ZBFHGGJFSA-N	480.681	3.103	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1	8892724	XKLZONWELLJSSB-JOCHJYFZSA-N	477.473	3.252	30	40	JGEB	
COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	12986279	TTZFEDHMYJBBOD-QFIPXVFZSA-N	453.564	3.331	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1OC	16946151	HCFQANOUNFNAJJ-XMMPIXPASA-N	490.560	3.338	30	40	JGEB	
CCOC(=O)[C@@H]1/C(=N\Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2	102117420	IICTUWQEJNGWCU-FNMRBYBBSA-N	482.533	3.480	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c(C)c1	102932527	BZRFUIDWFDNLQZ-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)c2cc(Br)ccc21	8433311	FNVFFIFGOQJDIC-ZCXUNETKSA-N	495.358	3.040	30	40	JGEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1cccs1	8442090	OQODEOKBDZJOMR-INIZCTEOSA-N	455.609	3.468	30	40	JGEB	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cnn(C)c2C)C2=C(CCCC2=O)N1	8450332	UKSDYXCDGNPVQT-LJQANCHMSA-N	456.344	3.493	30	40	JGEB	
O=C1CSC(N/N=C2/S[C@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)=N1	12580153	JTPSSJDOXUQZLL-GRYPHDSZSA-N	482.587	3.365	30	40	JGEB	
C=CCn1c(SCC(=O)N(CC)C[C@H]2COc3ccccc3O2)nnc1-c1cccnc1	14247934	HJBGJIHSSNOUOZ-SFHVURJKSA-N	451.552	3.307	30	40	JGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc1C	30671252	ODOAAUBRAKCJEM-UHFFFAOYSA-N	490.636	3.222	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccs3)oc12	102866250	JPCUNVMHVWTHML-NHFXJNLRSA-N	468.531	3.257	30	40	JGEB	
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1	104282896	MIHIQMDEYPMKMM-VAWZZMLVSA-N	492.369	3.018	30	40	JGEB	
Cc1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cccc1C(=O)O	409384795	FSIHUQHFPPICRF-FSJBWODESA-N	461.312	3.444	30	40	JGEB	
CN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C1(C#N)CCCCC1	8824719	YLPQEJDXKFGDTA-UHFFFAOYSA-N	469.563	3.007	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8914106	KHGDXYSGINTPQY-MOBKVPTQSA-N	468.550	3.476	30	40	JGEB	
C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)O)ccc2c1=O	9662840	DILMTEWBBASNNP-UHFFFAOYSA-N	453.564	3.458	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147694	GTUWBXVNLWLKDZ-MHZLTWQESA-N	477.561	3.136	30	40	JGEB	
CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392699	WDHVJOYHEDFWDL-NRFANRHFSA-N	452.536	3.060	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312689	TUYODKAIGFZVFO-FYSZDROOSA-N	480.995	3.201	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318759	QMJZLOULHKSYNP-UGJKGHESSA-N	450.969	3.193	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCCN(C)C)cc1	102749936	BIYYZDQVVDLGGB-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1	1772595152	OWNKMIDVJBWMHU-AOYPEHQESA-N	471.513	3.280	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1	4786825	IZKUVSALUQSCAC-DYHNYNMBSA-N	457.523	3.268	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc([N+](=O)[O-])c1	8837866	VQILHUMYSIJNCL-HFEWCJDKSA-N	477.521	3.314	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	8996396	MIGOLONJMVLOHH-YDJIHCHBSA-N	474.941	3.349	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9186535	CFOBFEXEXIUWNS-SBXHHDGASA-N	492.528	3.204	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1Cl	9334088	WJBPMTHQVHYNHG-NRFANRHFSA-N	471.941	3.044	30	40	JGEB	
CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1	10187217	FXHSWUIILJIAKA-CQSZACIVSA-N	499.039	3.031	30	40	JGEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2cc1OC	44167459	GOOWIIXHLXDMNE-UHFFFAOYSA-N	474.517	3.385	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315442	AAFWLZCFWMWCOF-YGPMHPCDSA-N	466.987	3.361	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102716990	CQDSFZOTUYHIFD-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	102861497	SGYQIEPNDIMDHI-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O	409293733	ZKOPTWZAWLNROJ-NSHDSACASA-N	489.282	3.364	30	40	JGEB	
CCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	504574835	DALKLAYLIPSCQL-QFAXRGCWSA-N	472.578	3.335	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCCN(C)C)cc1	13733350	CWNDOWPRHJTTHP-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccncc1	14069771	BXAWZSWMHCHOIH-LBPRGKRZSA-N	476.484	3.179	30	40	JGEB	
C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CCCC)c5ccccc54)c(=O)n3n2)cc1	16736659	ALEHEOSWAYROGH-MRCUWXFGSA-N	458.543	3.447	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20064529	XJLXZRKNGAQHKX-OAQYLSRUSA-N	472.563	3.153	30	40	JGEB	
Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1	21704590	LESMBPBHEPSRLT-UHFFFAOYSA-N	475.571	3.247	30	40	JGEB	
CSc1ncc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)n1-c1ccccc1	36382145	XFMDACRTFYAYCQ-UHFFFAOYSA-N	455.565	3.317	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)c(OC)c2c1OCO2	96335804	MJXRMOIVLSAHKB-GOSISDBHSA-N	486.546	3.168	30	40	JGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C#N)cc1	100914949	JLPTWWKOPZQQFF-HBMCJLEFSA-N	459.433	3.386	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	102882353	KYVVUZBLPZTJTR-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	9270814	OXQMAPBPKVSNCK-NRFANRHFSA-N	477.521	3.389	30	40	JGEB	
C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9661730	DWGKAZBKIOPIHD-KOEQRZSOSA-N	456.593	3.189	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1	20057774	KVURRSUKPNBCCK-QFIPXVFZSA-N	454.523	3.286	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20064527	XJLXZRKNGAQHKX-NRFANRHFSA-N	472.563	3.153	30	40	JGEB	
C=CCn1c(=S)sc2c(=O)n(CC3=C(C(=O)OCC)[C@H](c4cccs4)NC(=O)N3)cnc21	25066225	QAKQQJYNJIHPAL-AWEZNQCLSA-N	489.604	3.108	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32505007	BNLBJJAIDSRKRC-ZRFXMRQPSA-N	495.420	3.302	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32507294	XBYGCJWZGNTZMZ-UECIEQQWSA-N	468.959	3.332	30	40	JGEB	
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70701099	UTEUPAXBGATIDW-ZRXTZIOASA-N	482.577	3.293	30	40	JGEB	biogenic
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102712146	NMFABSUVFBQCRG-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC	102731889	RUBYHYOXVROFSN-MRJHHRETSA-N	455.507	3.479	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)o1	102860275	JGNHEZWGTXYCEW-QOJBNDRUSA-N	457.527	3.083	30	40	JGEB	
CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1OC)C2=O)C(=O)O	9043475	MCSGEOJHJVWQGI-BSOGEXCUSA-N	469.490	3.314	30	40	JGEB	biogenic
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	9357775	BSWXHDYTEYTDQV-ZHHPLPSFSA-N	466.534	3.230	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)cc2C1=O	9765116	LQYKLLZJJDWMGC-CQSZACIVSA-N	452.463	3.018	30	40	JGEB	
Cc1cc(C)n(-c2ccc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)nn2)n1	11141991	AXXSREGQWIHCHH-SFHVURJKSA-N	465.583	3.479	30	40	JGEB	
Cc1cc(C)n(-c2ccc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)nn2)n1	11141994	AXXSREGQWIHCHH-GOSISDBHSA-N	465.583	3.479	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3)c2=O)cc1OC	16779036	UKEJULOCVDVUGB-GLLJMYQNSA-N	497.576	3.366	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1	17044790	ZKHBUAUMWCEOTI-QFIPXVFZSA-N	495.532	3.250	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)cc1OC	20309163	XQRHEGDCKBUTPO-FQEVSTJZSA-N	460.914	3.203	30	40	JGEB	
COc1ccc2ccccc2c1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	33379780	LJMWHYSVHSKDRP-HZHRSRAPSA-N	470.507	3.224	30	40	JGEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)cc2)C1	36627904	XVKGJERQWUCXAU-QGZVFWFLSA-N	454.556	3.333	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102927926	SBJHMCCSKLNTSL-JBCNATCCSA-N	453.495	3.285	30	40	JGEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1	222625219	PJMSCMKWKJYYQU-MRXNPFEDSA-N	457.527	3.429	30	40	JGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)O	408905012	RXSBIHBIVKWDPB-QGMBQPNBSA-N	471.207	3.117	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccccc1	409402003	CQLYCUHIWLBPMM-BYIOMEFUSA-N	459.502	3.244	30	40	JGEB	
Cc1ccc(S(=O)(=O)N(CCCO)C[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	2685765	YAIYZBXJEQCEIX-FQEVSTJZSA-N	480.586	3.179	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl	8827859	HYKFUGROVNMONU-OAQYLSRUSA-N	474.916	3.398	30	40	JGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1C	12321678	RXXHELSMNOEFNA-UHFFFAOYSA-N	484.574	3.261	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1	16956613	JITMRFAVZJMGIC-OAQYLSRUSA-N	464.499	3.126	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	20265223	JZCSZJKMIWQMSS-JOCHJYFZSA-N	486.590	3.456	30	40	JGEB	
CCc1ccc(N2C(=O)C[C@@H](C(C#N)(C#N)[C@H]3CC(=O)N(c4ccc(CC)cc4)C3=O)C2=O)cc1	100839844	GSJXODUWMGJGDT-SZPZYZBQSA-N	468.513	3.304	30	40	JGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101303595	MPWLJLFZJRPWBM-SJBDXFSSSA-N	488.031	3.165	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313577	PYSMPPRKEOFMIO-IUKMQXEJSA-N	492.572	3.404	30	40	JGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccc(F)cc1	408538078	YUQOJYVUHMSCKP-CQSZACIVSA-N	451.195	3.032	30	40	JGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)S2)cc1	408883599	RPTZXAIBZIHLGO-UNOMPAQXSA-N	455.517	3.494	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O	409301650	BOJRKTWXOOARKK-UHFFFAOYSA-N	463.719	3.121	30	40	JGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C#N)cc1	1387161	JLPTWWKOPZQQFF-NJDAHSKKSA-N	459.433	3.386	30	40	JGEB	
Cn1c(CCC(=O)OCc2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	12728807	DWMBMXOVDBBFBK-UHFFFAOYSA-N	466.563	3.296	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1	13693576	QFIMCKORAZKHGK-SFHVURJKSA-N	451.354	3.484	30	40	JGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	13718547	FNMYNKLKDAUILC-JOCHJYFZSA-N	452.555	3.060	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	20191108	YHFAGRLEDWOHTD-HSZRJFAPSA-N	484.549	3.251	30	40	JGEB	
C=CCn1c(S)nc2cc(C(=O)N3CCN(Cc4ccc(OCC)cc4)CC3)ccc2c1=O	21476139	YBWGVCKENIQVIJ-UHFFFAOYSA-N	464.591	3.228	30	40	JGEB	
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57063738	ISBKJDDIANGRKM-TZIWHRDSSA-N	459.550	3.137	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	85412776	SKEUWMGUBBMTKC-GCJKJVERSA-N	483.517	3.478	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316335	JJROGJFBWKAVPK-RLKXQLGISA-N	468.959	3.332	30	40	JGEB	
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1	1090047	LODYUXWNAKWGAV-UYTMDOHCSA-N	451.478	3.397	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	9126643	LHPPYHKSLXFIOM-IECUCWQJSA-N	462.549	3.099	30	40	JGEB	
C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	89420147	YDSIMPAIFAOESX-INIZCTEOSA-N	495.432	3.266	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccccc1	101104081	PHQLTOXYABSMHE-SJTPKYKMSA-N	451.367	3.364	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313332	GSDYANBEONPSML-NXLSWJSLSA-N	462.546	3.314	30	40	JGEB	
COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409288978	KBXLKNOSGSTYPQ-ZDUSSCGKSA-N	487.354	3.356	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H](O)c3cccc(O)c3)C[C@H]1C)C2=O	604405016	OKCNQGQLYIWULR-HBVVXVMHSA-N	473.909	3.193	30	40	JGEB	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@](O)(c3cccnc3F)C2(F)F)cc1	2362804685	IHZNNZWWBSMUDL-IERDGZPVSA-N	488.484	3.334	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)s1	8892850	RTAKXXKLEAUMDL-LJQANCHMSA-N	459.543	3.200	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Cl)n(C[C@@H]4CCCO4)c3nc12	9222316	ZWDPKZBGWOQCKS-VKHFSYIUSA-N	473.920	3.403	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(F)cc2)cc1OC	18199528	YQUPBYCAXJAGOB-VLIAUNLRSA-N	463.465	3.178	30	40	JGEB	
C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O	21655901	YMFNHCYDBDDQJS-UHFFFAOYSA-N	465.938	3.083	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1	102892879	SXQOGDSSXGRNOL-MOBKVPTQSA-N	486.590	3.128	30	40	JGEB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(C#N)cc1)C2	1549168693	XYADWGGEMIIDIN-HSZRJFAPSA-N	456.546	3.023	30	40	JGEB	
Cc1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	9136620	CCTSOVWMJIHHMU-UHFFFAOYSA-N	499.614	3.264	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1	9660458	IQYRHTQIKIZYQX-LHSJRXKWSA-N	463.494	3.123	30	40	JGEB	
Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)CC2=O)cc1	13075293	KRCQTVQMHSTBSB-SFHVURJKSA-N	468.579	3.237	30	40	JGEB	
CCCCNS(=O)(=O)c1ccc2nc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c2c1	14094744	RVINZEZENJVGHZ-OAHLLOKOSA-N	463.629	3.465	30	40	JGEB	
Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)c1	18045501	DAHFSPPYLHKXBO-CJFDVPSFSA-N	467.529	3.366	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32503968	GQMYEGJWDDDTMU-LNQCCUSDSA-N	450.969	3.016	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O	62825031	WOGBHHBRXFTZJM-MYKKPKGFSA-N	457.321	3.235	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102718897	VAGWLOMKRGCMPO-ZHHPLPSFSA-N	498.576	3.485	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102727279	LTROSMPKYLHAIE-MRJHHRETSA-N	456.564	3.291	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	102926891	PLQPIKGNRUWLBS-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1	208177786	CHNKBXKYMPDRMW-RBUKOAKNSA-N	460.530	3.406	30	40	JGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccccc2OCC)S(C)(=O)=O)s1	224347044	OKEQVHPIIPFESM-UHFFFAOYSA-N	456.615	3.400	30	40	JGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOCc2ccccc2)S1(=O)=O	224587147	UCLAOTXMRMGWHH-UHFFFAOYSA-N	472.563	3.104	30	40	JGEB	
O=C(N[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccccc1F	2192506	MYCSHKDIOFPXAR-MRXNPFEDSA-N	465.281	3.469	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	8858471	ZDAVZARAAUBBEP-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1	8902708	CMFKQNUZMOXQBI-LFVOPCPISA-N	475.339	3.186	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(Cc4nc(-c5ccc(Cl)cc5)no4)CC3)cc2C1=O	14499215	PRLDABBMDFKTIS-UHFFFAOYSA-N	491.935	3.130	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccc(S(=O)(=O)NCC)c1	23220939	CMCXXBXHAUVGBX-UHFFFAOYSA-N	456.973	3.071	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302742	MSUZHYJLTAYIIE-ZOSYWJFYSA-N	479.023	3.231	30	40	JGEB	
COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1	694337	FLFHVRNNESZKOU-ODCIPOBUSA-N	471.764	3.296	30	40	JGEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)ccc1O	2256743	DHDSBAGQNMPNHX-UVHCEKQDSA-N	474.521	3.062	30	40	JGEB	
C=CCn1c(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)nc2sc(CC)cc2c1=O	3331420	ISGCCDFYFBWWFH-UHFFFAOYSA-N	473.576	3.322	30	40	JGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CC(OC)OC)C2=O)c(OC)c1	8385842	UHPPDBHBPVJTHI-QNBCRBJRSA-N	473.551	3.283	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1	9119589	DDNUUMTXQCKWOK-UHFFFAOYSA-N	453.593	3.343	30	40	JGEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)O	9311396	USCAZKBPMRKHHR-UNOMPAQXSA-N	480.542	3.281	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557523	ADXXYUMJXRCRDL-JWIGPWBQSA-N	476.529	3.146	30	40	JGEB	
O=C1CSC(N/N=C2/S[C@@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	9914788	QPOOAEYGVPNFGD-AZCDHQAESA-N	462.940	3.140	30	40	JGEB	
Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9987217	CSSYMAWBIJWTJR-UHFFFAOYSA-N	479.558	3.248	30	40	JGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1	12791887	AZXXVQAZEIRSLT-HXUWFJFHSA-N	455.536	3.017	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	16700182	KGJXGMXOTREQKC-FOOJEKODSA-N	490.581	3.372	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1	24612375	VCWILDDVQQVHQE-UHFFFAOYSA-N	455.580	3.091	30	40	JGEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CN1Cc3ccccc3C[C@H]1C(N)=O)CCCC2	32824025	BLJXJYVGLNMHDN-DEOSSOPVSA-N	453.546	3.078	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1OC	101318283	SRWFGPAXUFNGDE-LCQAGCGISA-N	474.604	3.165	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408727074	DGYYWXMMXPWNAY-ZQFKLAOWSA-N	454.438	3.353	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccccc1	409356396	NJWJSMFMWZHKAD-MRXNPFEDSA-N	479.562	3.473	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8964599	JARSTTBTVULVRV-NRFANRHFSA-N	471.506	3.336	30	40	JGEB	biogenic
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc2)cc1	10734952	RLFRYVXIJLFXJY-SBUREZEXSA-N	457.552	3.396	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)n(Cc2ccccc2)c1C	12907296	HYNDMHJGSWGENK-QGZVFWFLSA-N	485.591	3.041	30	40	JGEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C	12950763	ANZGOYPFGNFIRV-HXUWFJFHSA-N	468.550	3.125	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccs1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13626049	KRPQOPDMBHSFMP-FNVCAUGXSA-N	485.656	3.443	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20439056	OXFKHSJUXCHKAV-MHZLTWQESA-N	473.529	3.484	30	40	JGEB	
CN(C)c1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1	32636410	DJUGKYFULSDRIC-HAHDFKILSA-N	471.608	3.343	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	100879686	QEVSHPPIKOTDGK-OOADYSHXSA-N	481.393	3.373	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102886488	IBAIFRTWNLPPIE-ONDFOOFZSA-N	492.572	3.163	30	40	JGEB	
N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1	409135032	PJIKPOKYWILBPS-QRVIBDJDSA-N	486.553	3.456	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	8737957	PUZCCGKWANFGBN-HXUWFJFHSA-N	458.511	3.144	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1	9042437	ZTFKSNVMIFZHOB-OBVHCKHUSA-N	498.536	3.090	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	9046704	TXBWRLUXGPTTHR-NXLSWJSLSA-N	498.551	3.377	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556845	GOUGNLNPPIOSER-SANMLTNESA-N	464.518	3.221	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557170	DGOOXNOXJPVHSP-SANMLTNESA-N	464.493	3.436	30	40	JGEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc2)C1	9665017	GOXBEJICSBSORP-IAGOWNOFSA-N	455.536	3.020	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)n(Cc2ccco2)c1C	22789532	DUIMCOGPJQNQIC-UHFFFAOYSA-N	473.577	3.309	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1	102803873	JELWBXJINPNDSI-MOBKVPTQSA-N	477.517	3.421	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC	102898266	VMWDWMZWVITOLL-NXLSWJSLSA-N	495.528	3.489	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O	409290801	BBEDTZVCYRKZCK-LLVKDONJSA-N	490.310	3.219	30	40	JGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)ccc1OC	8722403	MHEDAWDLVXDVBH-QNDYCBLQSA-N	456.524	3.053	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)c1C	9282256	VWPZIMDAKGJCDD-JOCHJYFZSA-N	492.532	3.292	30	40	JGEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c(Br)c(Br)c1O	13915114	PBPDNPCCDWGLNZ-LBPRGKRZSA-N	450.152	3.308	30	40	JGEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CCC(=O)Nc3sccc3C#N)CC2)c1C	23866725	ANWHXUDSPNVJGS-UHFFFAOYSA-N	460.625	3.189	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)c1	102930927	MIRWMAFODXDOAO-AYWGPLOBSA-N	477.517	3.421	30	40	JGEB	
COc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	408923500	IYSPVCPRLXURFS-HZHRSRAPSA-N	490.559	3.092	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OC	409073037	UPSQGUCPDHIQPJ-CPNJWEJPSA-N	464.474	3.275	30	40	JGEB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1N=[N+]=[N-]	5080743	BGFLXDJWUSEZOP-POHNSKBLSA-N	461.496	3.233	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9240046	WVHKQGAJHPIFFV-MRJHHRETSA-N	485.606	3.303	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33737224	OZLLHAOROKTZIN-OAQYLSRUSA-N	495.605	3.284	30	40	JGEB	
N#Cc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1	57504759	LQWRSTAFHQEEJE-UHFFFAOYSA-N	460.471	3.369	30	40	JGEB	
CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61714944	GNOZYRIMUCAWJO-LJQANCHMSA-N	473.533	3.239	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313471	MPZZBTVBDVENAD-SCQYRGFBSA-N	450.969	3.193	30	40	JGEB	
COc1ccccc1/C=c1\s/c(=C(/C#N)C(=O)Nc2ccccc2OC)n(-c2ccccc2)c1=O	2230649	HBNORVMOVCSVHV-WZZWWXKDSA-N	483.549	3.058	30	40	JGEB	
N#Cc1c(N)sc2c1CCN(CC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)C2	9461834	STQGPTCVOPUAPT-UHFFFAOYSA-N	494.042	3.027	30	40	JGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCCCn1ccnc1	12421201	QOIZBZSPPUCLGB-UHFFFAOYSA-N	454.556	3.477	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1	14067324	INOQCZSRICSUDL-KRWDZBQOSA-N	455.536	3.225	30	40	JGEB	
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1	16779078	WOUOKNJCDDZFHI-MOPHLQQOSA-N	467.550	3.439	30	40	JGEB	
N#Cc1ccc(-n2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nc3ccccc3c2=O)cc1	22019521	YAJTUMOQQMUCIB-IBGZPJMESA-N	484.537	3.306	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(Cl)c2)cc1	32507651	PYNFCTIUHGNVAP-PPFPCCQSSA-N	480.995	3.201	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102535101	AIOUCPAKLXVZIR-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	102537145	GABLACWXQWCHMX-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
C[C@@H]1CN(C(=S)NCCc2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105498990	XVLYKORIZJQUSD-DLTPIXJPSA-N	462.666	3.479	30	40	JGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)s1	224991889	DNAPCYDQPSJPSG-UHFFFAOYSA-N	452.505	3.240	30	40	JGEB	
Cc1ccccc1NC(=O)COc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405583	HYNASQFHFLMYMV-AMIJONBRSA-N	472.545	3.220	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	8744248	PURYUGLZZFWRDF-WOOAAIBNSA-N	460.552	3.147	30	40	JGEB	
CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1N1CCOCC1	9579506	HMUFRURZCPVLQG-CQSZACIVSA-N	460.629	3.456	30	40	JGEB	
N/C(=N\OC(=O)c1ccc(I)cc1)c1ccc(I)cc1	12655385	QXIHZYPGEQMHBK-UHFFFAOYSA-N	492.054	3.373	30	40	JGEB	
Oc1ccccc1/C=N\Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1	14921327	QRBCPSYYXQHPFP-XKZIYDEJSA-N	470.331	3.366	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	17162446	CMHYTBKQNWLRGG-QFIPXVFZSA-N	454.498	3.053	30	40	JGEB	
Cc1cc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)CC2)nc(C(C)C)n1	35388054	OKURGDAWOFUKHA-NRFANRHFSA-N	479.629	3.138	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Br)cc1	100885258	XYVKHSJRPUFYAB-XSAFGROZSA-N	451.367	3.364	30	40	JGEB	
O=C(O)c1cccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])c1	409404128	CHIMPEGBZAOUBO-HZVDNRATSA-N	461.430	3.013	30	40	JGEB	
COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804383	ZSSOMPVWDZRFMK-OMNSNBSWSA-N	460.486	3.384	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1	2189679	IMLGNMLSJMXTGN-HVQRGMKJSA-N	493.585	3.022	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9123704	VBKGBXNRCYXFBI-NXLSWJSLSA-N	498.551	3.377	30	40	JGEB	
C#CCOc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	9264389	GGZQTERXXNPWAG-RGVLZGJSSA-N	466.235	3.451	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/C(Br)=C/c1ccccc1	12561842	CXOLMKLHHKVPQQ-VUJNTXNFSA-N	495.355	3.449	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(COc3ccc(F)cc3)o2)CC1	18039077	CIWACYXLQOKRNI-UHFFFAOYSA-N	469.494	3.016	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1	20065574	HOVIPQCFNPCYPE-QFIPXVFZSA-N	486.952	3.268	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20102713	BXRNBEMBOHXQSO-JOCHJYFZSA-N	486.952	3.268	30	40	JGEB	
CCOC(=O)c1cc(C#N)c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1C	32869562	XIWDMINUULWAMY-UHFFFAOYSA-N	454.552	3.396	30	40	JGEB	
C=CCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2ccc(OC)c(OC)c2)cc(C#N)c1=O	32958123	BEJCJOJNLRFRSI-UHFFFAOYSA-N	491.475	3.311	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101306944	LDUASOYSMBTQEB-RQIDFLJBSA-N	450.969	3.193	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102729258	DSLBRDXPUQCPAH-WOOAAIBNSA-N	453.520	3.474	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCCN(C)C)cc1	102749939	BIYYZDQVVDLGGB-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
Cc1ccc2c(c1)SC(=C1C=CC(=N/N=C(\C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)C=C1)N2	102949724	NAUHFMZFQKYBIN-HGRBIPHXSA-N	490.570	3.457	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC	408692872	XHTPYFYLJVUKKW-ZROIWOOFSA-N	496.301	3.269	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCC(=O)OCC	408695314	RPXNRYFDBXYYCJ-CPNJWEJPSA-N	470.522	3.160	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O	409275343	INTIHFZCDRCLJK-UHFFFAOYSA-N	480.702	3.475	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc2c(c1)OCO2	409356319	GFFMBCWZWJLISY-UHFFFAOYSA-N	460.402	3.200	30	40	JGEB	
O=C(COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1Br)N1CCOCC1	409377365	HSHXHCCMFJZTBD-XKZIYDEJSA-N	477.384	3.007	30	40	JGEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3410188	OUGCUWFZJWSHNU-UHFFFAOYSA-N	499.524	3.394	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	4039418	LJPDIYPSIKDJHF-QFIPXVFZSA-N	481.549	3.123	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)c1	9235694	MQCLBCAIJXPJAT-QFIPXVFZSA-N	478.549	3.108	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2C1=O	9691217	JFMYCHVLYJQDOW-UHFFFAOYSA-N	462.458	3.306	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	408812690	PHJDBWOGNKVBFA-GZTJUZNOSA-N	482.876	3.204	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccnc1)C2=O	524729893	NJQXSPBGOOZTJA-BRHMAQAHSA-N	468.893	3.233	30	40	JGEB	biogenic
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(N2)c2ccccc2C1=O	3646537	YDRCJYCRNPHAND-HXUWFJFHSA-N	477.476	3.458	30	40	JGEB	
Cc1ccc(Cl)cc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	8386622	ZPIJHHSIECXQQV-MFKUBSTISA-N	483.960	3.213	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1	9177931	XWWALGNXODBGDY-SELCWUDQSA-N	458.540	3.432	30	40	JGEB	
CC(=O)N1C(=O)/C(=C2\S/C(=N\c3ccc(O)cc3)NC2=O)c2cc(Br)ccc21	12274869	LTHPUSZBZAPSCQ-NXVVXOECSA-N	458.293	3.310	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634986	YRHIUZGYTNKGEN-ZWTLYLSISA-N	499.383	3.269	30	40	JGEB	
C#CCn1cnc(-c2ccccc2)c1NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C	84674059	YIGSBSBTIPIQKU-SANMLTNESA-N	453.502	3.121	30	40	JGEB	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)s1	100161709	ZQAJPEVUMSDIGU-KTKRTIGZSA-N	458.521	3.439	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	100879695	NXZVJKVKDDMGTD-FTFAEBDGSA-N	451.913	3.163	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)N(C)CCc3ccncc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294705	UHIUAULAXMXILT-IBGZPJMESA-N	476.610	3.398	30	40	JGEB	
CS(=O)(=O)OCC(COS(C)(=O)=O)[C@@H](c1ccccc1)c1ccccc1Br	1600037	HWHCZZHTZISQHJ-GOSISDBHSA-N	477.398	3.150	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	3338363	HUDDZADOGGEBLU-UHFFFAOYSA-N	461.927	3.182	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	8738534	UFUSNRMZFQXGHB-QHCPKHFHSA-N	480.561	3.313	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1	13109152	PTEXPWLUSJBVBO-UHFFFAOYSA-N	479.539	3.209	30	40	JGEB	
CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCC(=O)O	13424349	LXQCTLXSALRYRO-KAUGCCGLSA-N	456.476	3.481	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(OC)c1	14251580	NAJDBMCQHGNANI-QFQXNSOFSA-N	450.535	3.119	30	40	JGEB	
CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16742209	LUNVBVLFEQIDPT-QHCPKHFHSA-N	499.633	3.029	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	20289573	UBUSZKMNTKFAPV-DEOSSOPVSA-N	479.577	3.444	30	40	JGEB	
CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)[C@]23C(=O)N(CC)c2ccccc23)cc1	102560418	FNLMFGXJYJRUJX-PDOAKGDFSA-N	478.545	3.454	30	40	JGEB	
COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCN3CCOCC3)C2=O)cc1	102925150	QLVJLUIZIYZAJV-AUERHCTOSA-N	481.574	3.418	30	40	JGEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C	103337936	GUKSANFCIGPXFI-PVOYRIJTSA-N	457.523	3.338	30	40	JGEB	
CCc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408532697	IUAYIMSAEFOOBV-OAHLLOKOSA-N	461.259	3.455	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)OCC	409344102	JFWXMIXRXJBKDR-UHFFFAOYSA-N	451.479	3.053	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccc(OC)cc1	1771465	YXGVIAUFWKBXEM-YMFQVDJJSA-N	466.584	3.343	30	40	JGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9312639	DLIRVDFHEJHZDW-CRJQIMHWSA-N	492.572	3.163	30	40	JGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccc(F)cc1	12566123	UXLGIUVITKRMJA-JOCHJYFZSA-N	491.519	3.375	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1OC	12759088	UMTAQXIKJNVQJN-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
C/C(CCC(C)C)=N\N=C(\S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	13637459	XUOGQPLABLJPEF-HKOYGPOVSA-N	497.687	3.054	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1	32876724	LNWQCWMNNFQVQP-UHFFFAOYSA-N	487.553	3.494	30	40	JGEB	
O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35325798	BXJDVCMUJBHLDT-UHFFFAOYSA-N	492.557	3.318	30	40	JGEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(Br)ccc21	100874333	JILOAOYVUUQATL-XDOYNYLZSA-N	456.321	3.375	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101294439	JLIKMTUVMKOADR-NXLSWJSLSA-N	462.546	3.395	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1	102867109	HOBNBHJRNKFESG-YDJIHCHBSA-N	497.460	3.008	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	102884149	BEAUAKQHEMNVDR-AYWGPLOBSA-N	465.550	3.014	30	40	JGEB	
O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	102947553	NYSAQTINOJWVER-VYIQYICTSA-N	496.976	3.159	30	40	JGEB	
Cc1ccc(NC(=O)CSc2nc3ccccc3n2CCC#N)cc1S(=O)(=O)N1CCOCC1	9492062	RRXWDMFUHTYQQU-UHFFFAOYSA-N	499.618	3.010	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1	16735022	SDXNZULZIKBPLH-HSZRJFAPSA-N	466.534	3.387	30	40	JGEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	96335848	TTWKABNZYPVNMM-QFIPXVFZSA-N	458.426	3.318	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	102502967	DZLUPBBEQBFDKY-NHFXJNLRSA-N	450.447	3.322	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	102876633	WZXVLASOJWRCOV-OBVHCKHUSA-N	490.472	3.343	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	408806614	FVFTUKMWVNYPAI-GZTJUZNOSA-N	482.876	3.204	30	40	JGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC	408897976	KBDROKLRIHDADO-WJDWOHSUSA-N	469.291	3.445	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC	409133322	SEEAOGHTQGKYLS-GXDHUFHOSA-N	454.264	3.333	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)sc2c1CCCC2	8745098	YCKLBFDYGJHDLX-UHFFFAOYSA-N	454.476	3.290	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	9360941	JOCLVDHCWALXCQ-AYWGPLOBSA-N	494.544	3.008	30	40	JGEB	
C=CCc1cc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c(O)c(OC)c1	16047126	FSNATCWNLQPYHC-UHFFFAOYSA-N	487.441	3.460	30	40	JGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2ccccc2)c1=O	20153331	FLOAWYVSENEMIA-UHFFFAOYSA-N	469.497	3.056	30	40	JGEB	
N#Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(Cc3ccco3)CC2)cc1	22931196	NADVWIPZDGDTQM-DEOSSOPVSA-N	457.513	3.232	30	40	JGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	59418563	VCPFCEPSELOZCX-ODFZLOHPSA-N	460.555	3.363	30	40	JGEB	
O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21	100861613	FSBCXCRVNYMGSC-UHFFFAOYSA-N	497.573	3.279	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccccc1	100913116	NNPJOKBJRRJMQX-RABLAQOOSA-N	461.521	3.293	30	40	JGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)cc1	102155402	DSUNMHPDZCZTDN-ROMGYVFFSA-N	468.922	3.388	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)Nc3ccccn3)C[C@H]1C)C2=O	604404592	FJBGJLKLUJGORW-OZAJXLCCSA-N	485.924	3.177	30	40	JGEB	biogenic
N#Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)n(Cc3ccc4c(c3)OCO4)c2nc1C#N	1907195	ULHRHEQRBOAZOD-UHFFFAOYSA-N	492.904	3.020	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1	2662309	DNSXNXSEKRUASP-UHFFFAOYSA-N	462.481	3.366	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1	6193497	NLCOVAATYOKHMQ-ZHHPLPSFSA-N	468.550	3.481	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(CC=C)c2ccccc23)cc1C	9557659	AHUKABMZRATALA-NDEPHWFRSA-N	488.540	3.471	30	40	JGEB	
Cc1cc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc2ccccc12	12536580	CRLOCLHPPWGDQU-UHFFFAOYSA-N	466.588	3.040	30	40	JGEB	
N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O	13573410	XTEVCSHWOKOLFC-HNNXBMFYSA-N	476.299	3.415	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150199	QFRBPPAGAAHHOF-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263292	HZZBTSADISQVQG-QHCPKHFHSA-N	466.509	3.301	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304494	FTADOUMYUNTYNC-PPFPCCQSSA-N	480.995	3.201	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1C	102860674	MAWLCUZSDFTLCI-OBVHCKHUSA-N	480.496	3.266	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC	409020091	LVXRMQYHQNIWFA-LFIBNONCSA-N	474.254	3.409	30	40	JGEB	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)o2)c1	409213605	SHRGJJMNRXGPRP-WGOQTCKBSA-N	485.504	3.278	30	40	JGEB	
COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc(OC)c1O	9422950	MTFBAWRDDMIAPR-WOJGMQOQSA-N	452.488	3.233	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1C	9557609	QDVFGIBBLHJPCU-WHLCRQNOSA-N	488.540	3.448	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	9926789	SJHPGPUJDVQYPI-BSNNYGBQSA-N	499.317	3.396	30	40	JGEB	
C=CCN(CC=C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1	67337868	DHXRCYJXUSNDMW-UHFFFAOYSA-N	492.045	3.272	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101314007	BSSNBWNOUCYLHJ-SBXHHDGASA-N	462.546	3.395	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1	102730992	ZYYBFAJOVRWWTF-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1Cl	102865653	NXQCOVKRNVHXED-WOOAAIBNSA-N	462.955	3.164	30	40	JGEB	
O=S(=O)(OCCN(CCOS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1	1702702	LIHAQKCOFFGMNW-UHFFFAOYSA-N	461.561	3.304	30	40	JGEB	
CCOC(=O)[C@@H](C#N)[C@@]1(c2c(C)nn(-c3ccccc3)c2O)C(=O)N(c2ccccc2)N=C1C	12367592	BCNFXSQMEXOXFN-NLFFAJNJSA-N	457.490	3.250	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843498	JJPBQUUIIDMQKQ-KHUIZHDGSA-N	487.603	3.461	30	40	JGEB	
C=CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	16050342	CWVQHBWWQYHQCZ-IBGZPJMESA-N	457.596	3.495	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(O)c(OC)c1	20292046	JSUOZBYAXBJCLL-XMMPIXPASA-N	496.560	3.482	30	40	JGEB	
CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](O)CO	62592203	LUTDZDAPSDZVAL-RTBURBONSA-N	456.513	3.078	30	40	JGEB	in-vitro
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2cccc(C(=O)O)c2)c1	409344049	JQPGVQVHKORDKV-UHFFFAOYSA-N	458.474	3.328	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409348039	PWOFUPMILYHYKY-UHFFFAOYSA-N	476.445	3.489	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)C(=O)OC	409355771	LDJMQICRBGWPAU-GFCCVEGCSA-N	490.310	3.086	30	40	JGEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(N2)c2ccccc2C1=O	3646534	YDRCJYCRNPHAND-FQEVSTJZSA-N	477.476	3.458	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	8838264	LMSDDSHTCLUVLF-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2OC)OCO3)C1	9046533	LULUNCWNMKVNJG-MDZDMXLPSA-N	484.525	3.013	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	9192615	PVMXQEXGQJMWMK-OSPHWJPCSA-N	478.545	3.016	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556988	HUGVNHCOMFJUOF-UZTOHYMASA-N	458.514	3.439	30	40	JGEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(Cc2ccc(F)cc2)C23CC4CC(CC(C4)C2)C3)c1=O	12947721	QBFPCFXRNAJFCA-UHFFFAOYSA-N	476.552	3.353	30	40	JGEB	
N/C(S)=N\N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1	17195437	MIHIQMDEYPMKMM-CBOPYVSYSA-N	492.369	3.430	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32502607	OGASRPBBXQQPGB-OAVRJRIGSA-N	450.969	3.193	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975530	OVWSBZXMZHKXIH-QKDOTCOFSA-N	451.957	3.377	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314638	GCOPHAUJQJXMEB-PKBLUPHSSA-N	468.959	3.468	30	40	JGEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)C1	102689065	IUMXMQSPIMHHAM-UXHICEINSA-N	457.534	3.333	30	40	JGEB	aggregator
Cc1nc2cc(F)cc(C(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4C)cc3)c2nc1C	104222658	SMQLLWDFQQHQFJ-OOAXWGSJSA-N	455.515	3.451	30	40	JGEB	
NNC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc(Cl)cc1Cl	104293671	KFPLYISDELFVFF-UXIIITNFSA-N	471.757	3.071	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCCn3nc(C)c(C)c3C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294673	TXMKAIXKMWGKLI-IBGZPJMESA-N	493.641	3.240	30	40	JGEB	
Cc1c(/N=C/c2cc(I)c(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	714686	ZKQJOXWIXQZOAQ-KEBDBYFISA-N	478.246	3.453	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8835076	IYRVHWHPMGYMQG-OAQYLSRUSA-N	485.606	3.459	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8859280	PUMKWJWLTGGGLW-XMMPIXPASA-N	478.545	3.171	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9459497	AYWWZYLNISMOQU-JOCHJYFZSA-N	451.475	3.247	30	40	JGEB	
Cc1ccc(N(CCC#N)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1	12644768	UPSXVPXEVQDSBC-UHFFFAOYSA-N	472.523	3.013	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c(OC)c1	12943923	FVBBPHRNPDVHDI-QFIPXVFZSA-N	497.617	3.428	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C	102925409	VGIUXAWJCUCLPA-HFEWCJDKSA-N	475.501	3.444	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408911822	DOWJBZABDCZLOJ-WOJGMQOQSA-N	467.503	3.167	30	40	JGEB	
COc1ccc(CCn2cc(C#N)c(=O)n(Cc3ncc(C(F)(F)F)cc3Cl)c2=O)cc1OC	3116897	GDOMQHROXWFHJJ-UHFFFAOYSA-N	494.857	3.257	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)O)cc2)CC1=O	8856753	PNLFLOKSOHGHHY-TYPRRRQCSA-N	482.518	3.330	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1	9119810	ZRCYMRZWBCRSAU-UHFFFAOYSA-N	476.514	3.208	30	40	JGEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1	9348015	PWKRKWCPNVUDQB-LEWJYISDSA-N	471.561	3.375	30	40	JGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12869249	AMMHZXPYKWVFMJ-IBGZPJMESA-N	495.539	3.039	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	18198734	DTTPEJHDEBTCCX-QFIPXVFZSA-N	475.501	3.347	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32507281	MMIRCLGYRSOJOO-LHUFXSHWSA-N	456.923	3.462	30	40	JGEB	
O=C(NC1CCCCC1)N1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	95117260	XYFADRVGMCUIGZ-OAQYLSRUSA-N	462.594	3.457	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	100446552	QQHWEGIBBABYAI-YMMFOPJESA-N	489.528	3.433	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302726	DWTLTCLEKBLYSB-FDYMNBFWSA-N	479.023	3.231	30	40	JGEB	
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101312042	PXSBQWQWNNWJJA-SCQYRGFBSA-N	450.969	3.329	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314182	DLICKNVPJCHVHI-OLRZEJHZSA-N	468.959	3.155	30	40	JGEB	
N=C1N=C(c2ccc(Cl)cc2)/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S1	103429504	QGDHRKBPXLZHGW-CNMZKLJQSA-N	463.972	3.257	30	40	JGEB	
C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408564796	FUIGUSMMYMYHTB-PJXYCGMHSA-N	467.909	3.415	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O	409293732	ZKOPTWZAWLNROJ-LLVKDONJSA-N	489.282	3.364	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	8834234	JWNRLSIIPPIZQI-DRGFOCDESA-N	457.577	3.453	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1	9019817	ZBUQROKENPBUFF-QHCPKHFHSA-N	450.535	3.304	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	9926773	QOEXAMCICIKAQC-RKOGDMNLSA-N	490.487	3.121	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	13110979	NVTNJVZQOPGZHW-PGRDOPGGSA-N	453.491	3.470	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCn1cnc2ccc(Br)cc2c1=O	27394564	IEOFMEAOEDRVBJ-UHFFFAOYSA-N	455.312	3.104	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	104006129	IPIBHIVWANYVBW-CBLITQMPSA-N	465.502	3.255	30	40	JGEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@H]1C=C[C@H]2C12CC2	107916460	IMIUNJFJXDKFMJ-QXQMBIOBSA-N	466.129	3.448	30	40	JGEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	408621243	OUWRBHVXZQZDGY-UHFFFAOYSA-N	486.331	3.261	30	40	JGEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O	409290267	KRWFZZZDKYJBPT-UHFFFAOYSA-N	464.522	3.208	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409290969	BIRLTKHCVSEJFT-JTQLQIEISA-N	475.255	3.110	30	40	JGEB	
CCNc1nc(NCC)n2c(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)nnc2n1	3288105	VGJYKIZVLJWWQK-SFQUDFHCSA-N	452.588	3.356	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	9409868	KMNKUFPYOBCYAJ-YPEPJUIGSA-N	466.968	3.272	30	40	JGEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc(Cl)cc1	12604480	HVTNNGVLTJVKMN-QFIPXVFZSA-N	498.008	3.252	30	40	JGEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12	24911366	CSYUQCZKJSCUGC-UHFFFAOYSA-N	472.505	3.008	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506726	JEPLLJMRIZDDKO-GFGLJSBJSA-N	465.394	3.293	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)=O	409300376	WFTCXWAVGUUGTP-UHFFFAOYSA-N	459.256	3.437	30	40	JGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1099080	KQVJYYZLSDFXKS-NZQKXSOJSA-N	496.585	3.228	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	9459444	MTFKSLOHPZDIFF-BHGWPJFGSA-N	457.321	3.235	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)n(Cc2ccco2)c1C	9593862	ZCEHYZGIIMJUGU-VWLOTQADSA-N	490.560	3.483	30	40	JGEB	
Cc1ccccc1Cn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	12558828	FWTKGFQGFWLIJT-OPEKNORGSA-N	454.893	3.029	30	40	JGEB	
C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccccc1OC	13056519	CRYPRDBMWHRJSG-UHFFFAOYSA-N	463.519	3.455	30	40	JGEB	
COc1cccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)c1OC	13757472	LYYRLTFUPPGHKK-OEAKJJBVSA-N	488.591	3.294	30	40	JGEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O	16617574	UORLNSOQOADERE-UHFFFAOYSA-N	472.548	3.376	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ocnc2C#N)cc1	19927834	YATIBDCDLOYTTH-DHRITJCHSA-N	461.507	3.095	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@]12C(=O)N(C)c1ccccc12	20439809	ZJPYSYIVGOCMIS-AREMUKBSSA-N	459.502	3.093	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503686	RCYBXFOLLULJNG-LNQCCUSDSA-N	450.969	3.016	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)cc1	33367491	KNCQOJJXUGRPQX-UHFFFAOYSA-N	457.506	3.446	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccc2c(c1)OCCO2	8825504	ZWFFLSIQJVQCBY-UHFFFAOYSA-N	480.477	3.070	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1[C@H]1COc2ccccc2O1	10213367	SGOWEMRWJNJLBK-ORAYPTAESA-N	478.534	3.266	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)c(C)s1	72191777	CEDICUZQMBZTKW-UHFFFAOYSA-N	474.587	3.380	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307227	RLIREPWMNRUIHU-NZEUXEMISA-N	450.969	3.193	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1OC	101310025	QSXHGNNBOROAHA-CHCQKQNDSA-N	474.604	3.165	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102533456	KQUJKCABQLLIGJ-SELCWUDQSA-N	459.568	3.151	30	40	JGEB	
Cc1ccccc1NC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409409239	UTAVQHWKEDBHKY-WWLNLUSPSA-N	474.473	3.062	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCOCCO)cc1	8438674	AJPXDZKMAXGHRB-LJQANCHMSA-N	460.324	3.345	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)c1C	9282071	VWPZIMDAKGJCDD-QFIPXVFZSA-N	492.532	3.292	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)n(Cc2ccccc2)c1C	12907303	HYNDMHJGSWGENK-KRWDZBQOSA-N	485.591	3.041	30	40	JGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC(C)C)c2)c(C)n1	13683702	USNNKPBCMULGNR-JOCHJYFZSA-N	452.555	3.411	30	40	JGEB	
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2	19848733	PHAIXSIRWFRIKN-UHFFFAOYSA-N	473.308	3.252	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	20561131	INXFHOLYOCHHAN-YHJVDBJQSA-N	456.495	3.469	30	40	JGEB	
Fc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)cc2)cc1	59418324	SIAGTUALNFYTAI-WPWMEQJKSA-N	477.544	3.473	30	40	JGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1	96306587	JKVMJRAKXSMARJ-LQKURTRISA-N	480.528	3.497	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c1C	102863303	WVRRRGLWGZWMPM-OBVHCKHUSA-N	453.539	3.100	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N	408983837	DLIMQJQDFXVWRK-OQLLNIDSSA-N	486.347	3.500	30	40	JGEB	
COc1cccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	11826423	WVYBEEHELWVHHN-HSZRJFAPSA-N	453.564	3.331	30	40	JGEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OCC)CC1	22926782	YMMHQYDJDZQZIF-UHFFFAOYSA-N	498.649	3.067	30	40	JGEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	101972098	VPHMQQBATLSRQU-JBCNATCCSA-N	454.479	3.149	30	40	JGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118929597	HKQBMMXSLNBLTI-IZQLKHKGSA-N	494.617	3.024	30	40	JGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409093261	YKPYQLKICVOCEZ-UHFFFAOYSA-N	482.405	3.172	30	40	JGEB	
COc1ccc(-c2oc(NC(=O)COC(=O)[C@@H]3CCC(=O)N3)c(C#N)c2-c2ccc(OC)cc2)cc1	9540111	OPIRBZFCKSLZKA-FQEVSTJZSA-N	489.484	3.263	30	40	JGEB	
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1	20151364	HMGCUBZHZMBTSI-UHFFFAOYSA-N	451.508	3.224	30	40	JGEB	
C=CCn1c(CCN2CCCCC2)nnc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1	32777115	CLNXUGWHUTYLCF-JOCHJYFZSA-N	455.628	3.185	30	40	JGEB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCNc3cccc(F)c3C#N)CC2)cc1	40116252	YXYKSPCJEXACEM-UHFFFAOYSA-N	472.586	3.450	30	40	JGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102889224	DNDHOPVMSBKVHU-HOGKFDNTSA-N	453.491	3.315	30	40	JGEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	408903180	VFQUQAYJKULBKL-UKTHLTGXSA-N	451.342	3.225	30	40	JGEB	
CN1C(=O)[C@H]2[C@H](N=C(Oc3cccc(/C=N/c4sc5c(c4C#N)CCCC5)c3)N2C)N(C)C1=O	409336674	PEMMXNQEWRFJRQ-JYCFJKGPSA-N	476.562	3.148	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	409361457	CFQXZQQNLXPGFO-UHFFFAOYSA-N	466.523	3.342	30	40	JGEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2cccc(OC(F)(F)C(F)F)c2)n1	2733891	BEKGEHTWTUNZLD-LIMNOBDPSA-N	458.397	3.130	30	40	JGEB	
COCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9344911	DXEHJCACEFJMJA-YFDVHADXSA-N	473.920	3.270	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccccc1	9448649	SUXMNQXLOPGPCQ-UHFFFAOYSA-N	466.519	3.435	30	40	JGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](C(N)=O)C2)c1	12678512	YZGOSTYLLVELBX-INIZCTEOSA-N	491.997	3.067	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2CCc2ccc(OC)cc2)cc1	13424340	HGXPCDJEBGFCCL-ZLWNKQBNSA-N	469.563	3.182	30	40	JGEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/n3c(=O)[nH]c4c([nH]c5cccc(OC)c54)c3=O)o2)cc1	17196521	QFGFMRKCPKQNLV-LGJNPRDNSA-N	472.457	3.499	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1	33599249	AZGXYKURVMOMSD-UHFFFAOYSA-N	481.578	3.185	30	40	JGEB	
COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1	33772211	JDIPYXNHBPSGDV-ZQFKLAOWSA-N	454.438	3.353	30	40	JGEB	
O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	307761600	FTOWVCPHCGGITA-IBGZPJMESA-N	465.483	3.380	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OC	408726878	CQOWSODJFOVNEO-KPXZCJQESA-N	492.313	3.230	30	40	JGEB	
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(Br)c(O)c(Br)c1O	409048072	QZNMBSCAVQSTOO-IWYSGHGUSA-N	482.128	3.010	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409355112	IZQMWTIKXQLOQS-UHFFFAOYSA-N	485.953	3.477	30	40	JGEB	
N#Cc1nc2c(-c3nc4ccc(Br)cc4c(=O)[nH]3)c(N)n(Cc3ccccc3)c2nc1C#N	1806029	VSKYJPOPTLFZOP-UHFFFAOYSA-N	497.316	3.471	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(F)cc1	4767088	MVSMPYLKZFYAQY-MMACOIQUSA-N	459.514	3.407	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(OC)c1	10001168	YAFWQSXISXTFCQ-UHFFFAOYSA-N	497.577	3.151	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	13775245	XPJMYGXOUIWPJM-JDCXBEBJSA-N	460.555	3.281	30	40	JGEB	
C=CCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	14095859	RJTVQFFYVBXGAO-OAQYLSRUSA-N	490.379	3.255	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	22416818	WPDMAEPAGDEWQY-INIZCTEOSA-N	461.971	3.295	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1OC	32507501	PCWQUWZOMQYVMQ-WGICHRRSSA-N	498.985	3.340	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100918762	XJPMWQWOASKCFU-DRGFOCDESA-N	473.576	3.207	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C	102525555	UILRBKNUCFGAAZ-ASBZNUFUSA-N	473.957	3.445	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	102735349	XXTLYKDCQKSYNE-GOBYDPEUSA-N	480.536	3.293	30	40	JGEB	
CCCCn1/c(=N\C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102746500	UTNRNTSOUAOTMB-SLMZUGIISA-N	455.474	3.099	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102863930	JKSMISQUDZSBLT-AYWGPLOBSA-N	495.532	3.138	30	40	JGEB	
CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)sc2c1CCCC2	408538036	YOJBHYQMDOSPMH-MRXNPFEDSA-N	469.519	3.414	30	40	JGEB	
CC(C)(C)[C@H]1CCc2c(sc(/N=C/C3C(=O)NC(=O)NC3=O)c2C(=O)NCc2ccco2)C1	409077778	FVURWYJJGJUSQR-JBBSTVMTSA-N	470.551	3.107	30	40	JGEB	
CNC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	604404753	JYHDKCRENJSMON-UVVOCLOQSA-N	498.963	3.111	30	40	JGEB	biogenic
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	8995955	MSTDRGXSMHFEBD-UAPYWLNTSA-N	466.493	3.379	30	40	JGEB	
CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@H]1c1ccccc1	9727236	MXNXYIDYYASROX-NRFANRHFSA-N	474.473	3.279	30	40	JGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)c2C#N)C1	15391517	FLYSVPMFLAWIDZ-UHFFFAOYSA-N	465.528	3.076	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC	20219523	DBBVJFROIXTSKW-DEOSSOPVSA-N	496.560	3.395	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)n(-c2ccccc2)c1C	22524148	SMXCUEUIQQTFGS-UHFFFAOYSA-N	489.561	3.424	30	40	JGEB	
Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cs2)cc1	23968065	PFLFJJMSRQKLPV-UHFFFAOYSA-N	495.630	3.011	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32634639	WFPVJNDJARIEFR-DULHLBTOSA-N	470.494	3.386	30	40	JGEB	
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccs2)C1	59488755	FRQQFPOGDRVCPB-CAUNFOBBSA-N	493.611	3.371	30	40	JGEB	
C/C=C\C=C\C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)/C=C\C=C\C)=C(O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	299888720	VATYWOIGKMMCMM-QTFNANDISA-N	496.556	3.254	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC	2193086	LDVNOWWHTJYEMX-LFIBNONCSA-N	469.291	3.445	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1	9288068	KJAQATKOHMXRDQ-AIUXHPFZSA-N	469.519	3.240	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	9353813	KDLPFPNXWRKCBF-NXLSWJSLSA-N	478.545	3.396	30	40	JGEB	
CCOC(=O)COc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC	20763121	AOUOLBNXWLUSMO-SSDVNMTOSA-N	498.317	3.374	30	40	JGEB	
O=C(/C(=C/N1CCOCC1)c1nnnn1-c1ccc(Br)cc1)C(Cl)(Cl)Cl	34782417	WMHRPDFEJQYMAP-XFXZXTDPSA-N	481.565	3.037	30	40	JGEB	
C#CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	40146301	JISGWAXZJIWQNB-UHFFFAOYSA-N	459.527	3.053	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2cccc(S(N)(=O)=O)c2)n(Cc2ccccc2)c1C	72232564	DRQWHDKNTUPNKX-LJQANCHMSA-N	479.606	3.304	30	40	JGEB	
C=C(C)CN(CC)C(=O)Cn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C\C(=O)C(C)(C)C	95927304	GNVLPIAGKKHBHK-OBUBVWICSA-N	472.676	3.281	30	40	JGEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)c1	226079469	LUAWRKNFCWPVNJ-UHFFFAOYSA-N	469.563	3.298	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O	409286932	XMZIMCGMKOAKSB-LBPRGKRZSA-N	473.327	3.268	30	40	JGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)n1	9244948	PCRNOZVRQUSBQX-RMFUMNGISA-N	460.475	3.116	30	40	JGEB	
C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1OC	14115627	UYIIXTBGPXSTSJ-UHFFFAOYSA-N	450.944	3.060	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32504958	SGEJSZFXVSDYFN-JROKQLJMSA-N	465.394	3.293	30	40	JGEB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCC3)C1=O	32764952	JQPFVKMTMMHOTM-DEOSSOPVSA-N	480.546	3.066	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33369947	QJKLUUXZKDPRHN-OAQYLSRUSA-N	495.605	3.229	30	40	JGEB	
N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)s2)cc1	62575260	UQMLBHVCTGYOGA-UHFFFAOYSA-N	488.554	3.278	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300462	QICHERHCUBNCFO-XWGOGYMWSA-N	454.932	3.160	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310119	KRQMAIRLQUFXAB-JFHYSVCESA-N	496.994	3.038	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1	102484455	BZBACQROMZTPSF-ZHHPLPSFSA-N	450.535	3.148	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F	102884085	SUCYRXJHRHYVNT-HOGKFDNTSA-N	454.498	3.360	30	40	JGEB	
CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)sc2c1CCCC2	408536541	RWKOSKVIPHAYGA-INIZCTEOSA-N	469.519	3.414	30	40	JGEB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408789963	SWWPXIZKXMHFQI-JOCHJYFZSA-N	463.486	3.379	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C(=O)NC1=S	408901270	CVUDTECHTNHYKN-ZWSXMNCCSA-N	453.358	3.448	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409032207	LPDKBMGVAKLFJF-FOOJEKODSA-N	490.581	3.372	30	40	JGEB	
CCCN(C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12)[C@H]1CCS(=O)(=O)C1	9491918	LGLHPFPOITUNCD-INIZCTEOSA-N	456.593	3.185	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	19897792	SNTFOVQTBXOICW-HHHXNRCGSA-N	471.513	3.260	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20264095	MIRBFKRHYGRUSS-QHCPKHFHSA-N	484.524	3.144	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(O)cc1	20267610	XCOQCSKHMPTAEQ-HSZRJFAPSA-N	466.534	3.474	30	40	JGEB	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	35421607	MKSKONPUIHGAME-UHFFFAOYSA-N	484.607	3.086	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304464	CTRGCIUCGGEQNN-VAIHUBBGSA-N	452.598	3.276	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1C	102520839	PXZXSMVIKCNENO-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102725104	HYWYYHRARFFFMR-ZHHPLPSFSA-N	468.525	3.368	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	102874044	LLXYJVAGWVNIEL-HOGKFDNTSA-N	454.523	3.131	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102894384	LMDVNXCMBZATGO-HOGKFDNTSA-N	490.472	3.075	30	40	JGEB	
C[C@H]1C[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21	253570289	NKISKKAEVSXVPX-SQWUXJGOSA-N	471.539	3.197	30	40	JGEB	
N#Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1	408542402	IOUNFLDQZIQONH-UHFFFAOYSA-N	468.970	3.355	30	40	JGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC	409046846	KXMDVMGTZSNJRH-HWYOBBEWSA-N	490.581	3.372	30	40	JGEB	
CCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c2ccccc21	409224865	NNJGZAOJRIKTAK-NJZRLIGZSA-N	450.506	3.385	30	40	JGEB	
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCCOC)CC1	9272524	FSTFKTQVAOABIP-IBGZPJMESA-N	475.549	3.152	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)o3)oc12	20219835	UZXWBRQIWPXEJB-OAQYLSRUSA-N	466.490	3.253	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CC)c2ccccc23)cc1	24147408	XKNLKHOIJIXMSK-HHHXNRCGSA-N	477.561	3.136	30	40	JGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639333	KLZRRHAZLHHEFY-PTTFWAKNSA-N	451.795	3.360	30	40	JGEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61715014	SGMZDYQNFLEUME-FQEVSTJZSA-N	486.576	3.204	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1	102885664	IGPKCNSFNKSPMU-ZHHPLPSFSA-N	468.550	3.474	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OC	253560239	AOACMOFCGUVTSK-UVIBQPPESA-N	480.302	3.230	30	40	JGEB	
N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1	504539388	CVZUPFBDGNQBPJ-HXUWFJFHSA-N	493.571	3.184	30	40	JGEB	
O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)N[C@H](Cc1ccccc1)C(=O)O	8790173	KMSZAKXJAWDHMK-AYUJEJKZSA-N	487.464	3.222	30	40	JGEB	biogenic
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)cc1	8790868	DQEFSBWPGXNJCO-XIERNQRLSA-N	489.480	3.208	30	40	JGEB	biogenic
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O	14153572	KHBGDZONXVRXQW-UHFFFAOYSA-N	477.608	3.066	30	40	JGEB	
CCOc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c(=S)o2)cc1	15544995	NJLMANHYBCROLD-UHFFFAOYSA-N	485.591	3.107	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503768	IBRQRUIHGNESQG-FYSZDROOSA-N	464.996	3.188	30	40	JGEB	
O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34858994	OQZRMFQNBQWQPU-UHFFFAOYSA-N	485.444	3.135	30	40	JGEB	
C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2	35683086	GJMDINACLRNMOL-HKBQPEDESA-N	458.927	3.183	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101306923	HKMJVNMWUMEKCI-RQIDFLJBSA-N	466.968	3.029	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)s1	102874187	VMEMXPSRAACLEE-WOOAAIBNSA-N	459.543	3.043	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1	222746150	KSBJNBUNTGGRFW-QGZVFWFLSA-N	466.654	3.429	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nnc1-c1ccccc1O	9192493	IUNCWHCRHNQQPK-UHFFFAOYSA-N	492.605	3.236	30	40	JGEB	
CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1	15105906	ILZMELXQMPHIFF-IBGZPJMESA-N	469.885	3.059	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	23823194	HGXMOISBCWWGMH-UHFFFAOYSA-N	497.646	3.095	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)n(Cc2ccccc2)c1C	35399817	ZHSDMUDMGXUWMI-UHFFFAOYSA-N	461.591	3.483	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312693	TUYODKAIGFZVFO-PFXHXHRVSA-N	480.995	3.201	30	40	JGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102170271	JXSSVKFBSYAQCT-SBXHHDGASA-N	479.577	3.260	30	40	JGEB	
Cc1ccc(NC(=O)COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1	409353964	VRGPKHHMNFHYET-UHFFFAOYSA-N	473.445	3.218	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1	3400058	QXTGRMNULRBDJN-UHFFFAOYSA-N	463.972	3.163	30	40	JGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9271351	MLBOBQDQHCIMBN-HOGKFDNTSA-N	454.523	3.131	30	40	JGEB	
COc1cc(/C=C/C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)ccc1OCC#N	9584787	RIKJGOADLKYKHA-SOFGYWHQSA-N	481.461	3.430	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1	12378004	FLABOGOAHXSMHX-FZJZADEZSA-N	458.927	3.467	30	40	JGEB	
N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)OCCO2	14157378	SLRYPGYIKRWKGY-UHFFFAOYSA-N	462.535	3.485	30	40	JGEB	
COc1ccc(/C(=N/CCc2c(C)[nH]c3ccc(OC)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	16957101	BDXAFPIHBARYIB-VYIQYICTSA-N	476.533	3.192	30	40	JGEB	
C=C(C)C(=O)OCCOC(=O)NCC[C@H](C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C	25724619	UEKHZPDUBLCUHN-SFHVURJKSA-N	470.563	3.120	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O	32668299	RYQRZMQEVAIVAD-FQEVSTJZSA-N	462.915	3.292	30	40	JGEB	
C#Cc1cccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1	72240584	OOMCDNQDWOMVOK-UHFFFAOYSA-N	467.547	3.500	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3C[C@H]3CC/C2=N/NS(=O)(=O)c2ccc(C)cc2)cc1	104153486	KWRPUWORZSRKKW-INWVWLAKSA-N	488.635	3.482	30	40	JGEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F	2376859	TUGUXQNVLOXFJW-YUNKPMOVSA-N	456.486	3.443	30	40	JGEB	
COc1ccc(-c2cc(C(=O)NN3CC(=O)C(c4nc(-c5ccc(F)cc5)cs4)=C3N)[nH]n2)cc1	9716346	KZHNRHLBXRGTHD-UHFFFAOYSA-N	490.520	3.205	30	40	JGEB	
C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21	9872096	NGPBSWZGXBKWDM-DEOSSOPVSA-N	464.547	3.262	30	40	JGEB	
CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1OC	12555464	PZHUSICYKHQLOI-KGENOOAVSA-N	450.517	3.479	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1	12926858	UXLFBNGHJNJAQR-UHFFFAOYSA-N	451.470	3.294	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1	32507272	VNNGPIFFTDKRHB-OLRZEJHZSA-N	468.959	3.332	30	40	JGEB	
C/C(=N\NS(=O)(=O)c1cc(C)ccc1C)c1ccc(S(=O)(=O)NCc2ccco2)cc1	33366959	VGYSUOGXQGXOCE-HAVVHWLPSA-N	461.565	3.077	30	40	JGEB	
CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409158091	WLYDFLQTNTZJGO-MDIFQPDJSA-N	467.547	3.497	30	40	JGEB	
N#CCCN(C(=O)COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1ccccc1F	21327666	DFLQKGDWWJXZKA-UHFFFAOYSA-N	450.470	3.032	30	40	JGEB	
C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C)CC2)n1)c1ccc([N+](=O)[O-])cc1	21964866	QLJFLGPIIGZYIS-JFLMPSFJSA-N	492.500	3.020	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1cccc(OC)c1	96306002	WYBXLWQYHFQOAR-RXVVDRJESA-N	475.530	3.160	30	40	JGEB	
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	101254329	DYHKMQFNXQPTCP-PWBNPAGMSA-N	485.540	3.493	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1OC	102484489	ZRCZFZVKZZTDOJ-IAMBOQNYSA-N	492.576	3.342	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)cc1OC	102724245	CGNICAOZJUHBBG-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1	102896763	SNZHKOROBMRVJP-JBCNATCCSA-N	466.490	3.408	30	40	JGEB	
C/C=C/C=C\C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)/C=C/C=C/C)=C(O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	299888721	VATYWOIGKMMCMM-ZLWIABTGSA-N	496.556	3.254	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	409064114	GHPKBQFIHXHZTR-DEDYPNTBSA-N	475.457	3.400	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N	2245699	NFQALUHRYBLBNU-VXIUPONVSA-N	472.636	3.182	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	2354146	CXEOOZSMSWYTPO-RHTHQAGFSA-N	493.658	3.280	30	40	JGEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)c1C	2635093	IBEXBCCMOJJKTO-HXUWFJFHSA-N	454.548	3.435	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	6144677	NXZVJKVKDDMGTD-XSAFGROZSA-N	451.913	3.163	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1OC	8858451	QZPBCUZKAFYRCW-HSZRJFAPSA-N	484.524	3.144	30	40	JGEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OCC	8917549	XONXSJFGDHSNEK-SBUREZEXSA-N	495.553	3.489	30	40	JGEB	
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)Nc1ccccc1	1421112	UQHDXBNNVZRRLL-UHFFFAOYSA-N	451.460	3.349	30	40	JGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)c(C(=O)O)c1OC	2217980	QNILVJUGBLQBJK-MQEPLNOPSA-N	490.925	3.006	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	2806195	VKVWMLFDDZENDF-XFPJRNFQSA-N	487.574	3.325	30	40	JGEB	
N#CCc1ccc([C@@H](C#N)/C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=N/NC(N)=S)cc1	5811473	OUZVIHFOWTXPSP-BQONFIEISA-N	463.523	3.266	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	8837174	FXKCQKLJOOJKLI-QHCPKHFHSA-N	466.509	3.301	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	8926898	YPNQAFMSBYLDAQ-XMMPIXPASA-N	480.561	3.313	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1C	9241401	FFJJOYGPIREKRA-NRFANRHFSA-N	480.496	3.422	30	40	JGEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9459622	UJVDNOQQXHUVAT-NRFANRHFSA-N	468.506	3.480	30	40	JGEB	
N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Cl)c1	9641373	KETLURMVPYATQN-UHFFFAOYSA-N	475.954	3.228	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)NC)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1	9846407	PVDKAYVZZMPNJA-FDHBPBSMSA-N	485.562	3.148	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	9926791	SJHPGPUJDVQYPI-QVQLBTGDSA-N	499.317	3.396	30	40	JGEB	
CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1	10187216	FXHSWUIILJIAKA-AWEZNQCLSA-N	499.039	3.031	30	40	JGEB	
C=CCc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc(OC)c1OC	12784563	KGNGIASTHRNCGF-INIZCTEOSA-N	451.523	3.268	30	40	JGEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1	17246147	YBYUPIQDGUPFKZ-INIZCTEOSA-N	491.635	3.280	30	40	JGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)[C@H]1C=C[C@H]2C12CC2	253563545	FNSFZEYANSFAMW-VFSCIYMASA-N	466.129	3.448	30	40	JGEB	
CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)sc2c1CCCC2	408536542	RWKOSKVIPHAYGA-MRXNPFEDSA-N	469.519	3.414	30	40	JGEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403729	AXTSJMGIUFQLEL-OWWRBYITSA-N	481.730	3.184	30	40	JGEB	
O=C(O)c1ccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])cc1	409407228	LWAPFVHZQXSCGK-CPLUKWAASA-N	461.430	3.013	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	2680769	BRAGSDCARISJDU-QFVBLGFASA-N	488.565	3.059	30	40	JGEB	
N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1	6529687	PRLIISXLEITORQ-UHFFFAOYSA-N	488.939	3.499	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	33729050	JJOBZQJBQLUDJB-XWRIVVANSA-N	459.514	3.409	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307223	RLIREPWMNRUIHU-ZRFXMRQPSA-N	450.969	3.193	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC	102514525	QRQPAJWLGAAHCP-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102558423	FKHCWBJVRCIELF-ZHHPLPSFSA-N	498.963	3.255	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102700346	RCJOGKUGHACZFP-AYWGPLOBSA-N	475.501	3.175	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	102870477	OJSKKJJLXLGSCB-MOBKVPTQSA-N	454.523	3.173	30	40	JGEB	
C(=N/CCCN1CCN(CCC/N=C/c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2	104067866	YTLGFZCNZPURJH-XUIWWLCJSA-N	464.566	3.080	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1OC	4766013	UREYGGMYDYSRCB-NQZBTDCJSA-N	457.523	3.268	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1OC	8837237	OAHCAMUQWUQXNT-HOGKFDNTSA-N	450.491	3.433	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639281	XURLAJPPHXXHLZ-QDVZPWOHSA-N	494.422	3.120	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85412710	YBPQSJLXXQYGDW-OXJNMPFZSA-N	497.500	3.198	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1Cl	102931599	BOCWYTQMISDNKD-NHFXJNLRSA-N	460.914	3.086	30	40	JGEB	
NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1	2212415	HTFVEHFYSVXFCY-PHFYZZCHSA-N	451.426	3.441	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc12	9301880	NYWAMTIMWJCHGZ-NHFXJNLRSA-N	465.462	3.333	30	40	JGEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	13942719	XKPOGLFISCHYDE-SODVTCOWSA-N	496.545	3.127	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1	16557593	QXJAVAJGJIXSBC-GFCCVEGCSA-N	455.319	3.089	30	40	JGEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c(OC)c1	18199015	JHYZKIBPYLUEMI-PSLXWICFSA-N	477.521	3.310	30	40	JGEB	
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)ON)[C@@H]21	67665377	VNPDMGILLUFNDT-GCXAQBSCSA-N	451.604	3.438	30	40	JGEB	in-vitro
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	408552408	SYQONSXVGJQXQA-LICLKQGHSA-N	479.352	3.128	30	40	JGEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1	409048246	VVQUZIATGLZBLP-BTZCDPCDSA-N	460.555	3.363	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC	409350026	SIBBLNJTXLAKPY-UHFFFAOYSA-N	479.274	3.386	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc1OC	2989167	KXOVRGJOSYSKAH-NVNXTCNLSA-N	454.298	3.069	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@]12C(=O)N(C)c1ccccc12	8995640	RJUBJWHAROXETJ-RKOGDMNLSA-N	474.513	3.074	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	9068996	YWWNDINKJHRBMZ-NHFXJNLRSA-N	489.341	3.342	30	40	JGEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1S[C@H](C(=O)NC(=O)NC)c1ccccc1	9508614	FQLABISBCIUMKX-FQEVSTJZSA-N	467.551	3.341	30	40	JGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1OC	13769615	NURXRFZRVOKCBV-BYNJWEBRSA-N	471.517	3.244	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20234293	BXYSJOUTSKZXFD-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br	20561938	KIQSPOBPEDAXME-OYYNGEPBSA-N	492.366	3.252	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24147423	VWGRFKDJHLXOMI-HHHXNRCGSA-N	477.561	3.136	30	40	JGEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c2ccccc21	58161135	JFLAEIGPZLBHGV-IZZDOVSWSA-N	459.525	3.490	30	40	JGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907204	QMHLPEHSTBFMGO-BXJZKFHESA-N	474.598	3.231	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	100964199	WGIQISQHERVKJH-OXXZUKKGSA-N	492.572	3.404	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305639	GFLMLQOAPWLUBZ-QNWGQDPCSA-N	450.969	3.329	30	40	JGEB	
COC(=O)/C(C(=O)[C@H](N)CO)=C(/O)[C@@]1(C)[C@H]2CC[C@H](C)C[C@H]2C=C(C)[C@H]1/C=C/C=C/C[C@H](C)O	952844728	PZBMKJNJSUCGAK-ZIGJXBQLSA-N	475.626	3.378	30	40	JGEB	biogenic,in-vitro
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1	711875	XZMUPIHSYXJQCI-AWEZNQCLSA-N	453.276	3.392	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(F)c1	4767478	DWXGLRQTENJLJN-YFZFPPMRSA-N	459.514	3.407	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	8922387	BEAVVXXONJVHRW-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C#N)cc1	11243668	RNYJWTZNOOXTTQ-HNNXBMFYSA-N	475.954	3.183	30	40	JGEB	
CCOc1cc(Br)c(N2/C(=N/C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	11907322	CQEPHVYUIWDDNW-IVMUMDBHSA-N	491.429	3.258	30	40	JGEB	
COc1cc(C(=O)N[C@@H](C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc(OC)c1OC	13074044	FJIDUTRUTXULPM-YQCVNYCESA-N	496.560	3.255	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309059	LMHVWHRUIDVUFX-JOCHJYFZSA-N	486.952	3.355	30	40	JGEB	
COc1cc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc(OC)c1OC	20590406	OQDYXNVSECAELA-ODLFYWEKSA-N	454.523	3.090	30	40	JGEB	
Cc1ccc(-c2noc(CCCN3CCN(C(=O)[C@@H](C)Oc4ccc(C#N)cc4)CC3)n2)cc1	24823486	CJBUEFWVDJDDPM-HXUWFJFHSA-N	459.550	3.461	30	40	JGEB	
Cc1sc2nc(CS[C@@H](C)C(=O)NCCNc3cccc(F)c3C#N)[nH]c(=O)c2c1C	32934731	PETBHLNCZUZIDJ-ZDUSSCGKSA-N	459.572	3.462	30	40	JGEB	
O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCCC2)C(=O)c2ccccc21	61866883	ZIYJXKAYHRCHFE-UHFFFAOYSA-N	461.337	3.114	30	40	JGEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C)c(/N=C4\N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1	67240879	DAHDDIMTSLHTOL-FYYLOGMGSA-N	498.674	3.064	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102554528	KELNCZFZYBXOQX-MOBKVPTQSA-N	483.517	3.345	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)s1	102879513	LCLWQJJGDWXACZ-LFVOPCPISA-N	459.543	3.043	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCC(=O)Nc2ccc(F)cc2)c1	409406063	JJLRIKLBGSPHLU-FLBGIQCYSA-N	476.508	3.050	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8859372	VRGQFIDLMQZYKC-JOCHJYFZSA-N	486.590	3.456	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	9243314	JVMOYFDRSVAJQO-XMMPIXPASA-N	480.561	3.482	30	40	JGEB	
CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cccs1	14369171	YUWPBPKVNSWRIE-GOSISDBHSA-N	462.597	3.205	30	40	JGEB	
CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	31118634	JZNZJQSFADIUBM-DEOSSOPVSA-N	472.524	3.478	30	40	JGEB	
CCOC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1OCC(=O)c1ccc(Cl)cc1	33337969	NUUCKGDAVLWDEA-JJFYIABZSA-N	457.830	3.160	30	40	JGEB	
COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c1	96600535	VMOXZVJFPUIOSC-OEAKJJBVSA-N	450.535	3.494	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)[C@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	100064931	VATYWOIGKMMCMM-NRTMGUTPSA-N	496.556	3.254	30	40	JGEB	biogenic,in-vitro
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306061	MQATVHVCRGVGAC-FBILQTODSA-N	454.932	3.160	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)c(OC)c1	102735665	WBSTYEJNWDVPIY-HOGKFDNTSA-N	454.523	3.004	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	102864762	PFKCYNKHWQPCEC-SBXHHDGASA-N	464.562	3.456	30	40	JGEB	
NC(=S)N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2s1	102938029	MIHIQMDEYPMKMM-NYATXJBFSA-N	492.369	3.018	30	40	JGEB	
COC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)[C@@]12C(=O)Nc1ccc(Br)cc12	850182	YUAIYPHHPQAJOT-JOCHJYFZSA-N	469.291	3.013	30	40	JGEB	biogenic
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N/N=C/c3c[nH]c4ccccc34)=NC2=O)cc1	8830446	SRENXLBACZJWCD-KTCKORJGSA-N	463.519	3.295	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1	9123257	BGWXFAYGOIPNGO-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1	9404147	NEPFUPBVMRQBAX-UHFFFAOYSA-N	459.593	3.341	30	40	JGEB	
C=C(C)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	12363803	GTAAQHYWQCKRKT-IYCJUYGXSA-N	461.587	3.335	30	40	JGEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	13563506	JAVWAZYDSKTIPJ-XKZIYDEJSA-N	454.878	3.459	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c(OC)c1	13734216	JAUJBQLSSJOLAJ-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
O=C(CN1CCN(C/C(O)=N/c2nnc(-c3ccccc3)o2)CC1)Nc1ccccc1Cl	22913414	IEMIXPMUNWTDKQ-UHFFFAOYSA-N	454.918	3.234	30	40	JGEB	
CC(C)C(=O)N[C@H](Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)C(Cl)(Cl)Cl	26967428	HEGJFKGZKMCAKQ-KEIACLSDSA-N	455.791	3.140	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	33834270	VZPWBHZLDXJJGH-YIILKADPSA-N	457.523	3.270	30	40	JGEB	
Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1[N+](=O)[O-]	102469643	GPCRNMYHZWDBHA-SLMZUGIISA-N	470.489	3.443	30	40	JGEB	
C[C@H](O)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	253499123	PFYUSWKCIDXZRV-HZONJYCGSA-N	489.609	3.161	30	40	JGEB	biogenic
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC	408761375	JAWILMLZGAXVRO-YBFXNURJSA-N	474.320	3.319	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	9046516	SLSQNYVRCOCINV-JBCNATCCSA-N	454.548	3.067	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222212	OMQGUCZUNJMPRM-BYNJWEBRSA-N	471.517	3.006	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	9665049	HCQJMYATTJIPML-UHFFFAOYSA-N	461.927	3.182	30	40	JGEB	
COc1ccc(/C=N\Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1	31844637	NDDUVGBYSUTDKZ-HMAPJEAMSA-N	458.565	3.286	30	40	JGEB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N	59139532	WUTURTLCJLCKNT-UHFFFAOYSA-N	455.923	3.398	30	40	JGEB	
C=CCNC(=O)c1ccccc1C(=O)NCCCC(=O)C1=C(NCC=C)CC(C)(C)CC1=O	100138576	MIAAZRJBYITALJ-UHFFFAOYSA-N	451.567	3.100	30	40	JGEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	409065143	GQENUNIOGCEMAR-XSFVSMFZSA-N	476.485	3.442	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	9345415	ZBXHRXJJLCSLFX-BSKLEVBYSA-N	486.484	3.088	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1	16227110	NQFQPMOGVZRKNG-HNPUNDFXSA-N	489.531	3.459	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCCN(C)C)c1	102749430	QYMDUYYTYPWUKQ-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118918890	BFZQLSPWJPPRJJ-DFMUYADCSA-N	464.628	3.182	30	40	JGEB	
COc1ccc(S(=O)(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1	408926715	XQHTYHFDRAELNO-PXLXIMEGSA-N	460.533	3.084	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]23)cc1OC	9286686	ODXRMYXJGOGYEL-JJKQGLOWSA-N	473.610	3.415	30	40	JGEB	
C[C@@]1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)CC1(Cl)Cl	13136286	QCTKQFGGFBNAQJ-SFHVURJKSA-N	476.382	3.003	30	40	JGEB	
C[C@@H](O/N=C/c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	15367249	BNFYDAFYFGFNSA-QKIXXSFTSA-N	470.378	3.266	30	40	JGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-]	20171603	FNEOFLUGUPRIHD-UWHSVAFCSA-N	477.517	3.295	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCCC2	22928433	XKOHOBLTAYHYRU-UHFFFAOYSA-N	452.580	3.374	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2OC)cc1	32504888	XMIZXVFYNWZTPP-DGJSXLQFSA-N	480.995	3.201	30	40	JGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639611	ZSSUJJDTUPJPGO-IUTYPILCSA-N	492.404	3.329	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)o1	13122295	OAQYSJSMALAEEV-DEOSSOPVSA-N	490.560	3.383	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263526	MVZYRNSZDHRXKH-QFIPXVFZSA-N	454.523	3.287	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(NC(=O)c2ccco2)cc1	35310618	WQHZYKWCFAJMFS-UHFFFAOYSA-N	452.492	3.255	30	40	JGEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12	2257627	RBGMTTOSHHIOMI-BAXYXGPBSA-N	453.506	3.439	30	40	JGEB	
Cn1c(N/N=C/c2ccc(Cl)cc2Cl)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	8743541	RFVSXTWXVKDLLD-BHGWPJFGSA-N	457.321	3.235	30	40	JGEB	
C=CCn1c(C)nnc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	8852259	LULYJOMAVMNEQH-UHFFFAOYSA-N	463.629	3.376	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9243385	DHMIHSIXDOFCIH-AYWGPLOBSA-N	496.560	3.261	30	40	JGEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2cccc([N+](=O)[O-])c2)=C(C(C)=O)S3)cc1	9737579	XHLNSBABBGJBMO-UHFFFAOYSA-N	451.464	3.410	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1	17208790	WPBLSQQALOHBTD-HXUWFJFHSA-N	452.463	3.256	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1	20129832	RJKHMLSYNVIJMY-HXUWFJFHSA-N	471.897	3.159	30	40	JGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@@H]1C2	20612365	HKCGPXDYAIWCMR-WVHFFXRNSA-N	468.594	3.060	30	40	JGEB	biogenic
COc1ccc(S(=O)(=O)N2CCN(C/C(O)=N/c3nnc(-c4cccc(C)c4)s3)CC2)cc1	21704749	GMWPKNLGDODCOR-UHFFFAOYSA-N	487.607	3.117	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OC)=C(C)N=3)cc1	27016062	AKMWJCSJKFOPSP-JDCXBEBJSA-N	460.555	3.281	30	40	JGEB	
Cc1nc(SCC(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C#N)c(C)c1C	29425793	CIYMUQDZXPHEIW-UHFFFAOYSA-N	480.590	3.391	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	102735347	XXTLYKDCQKSYNE-IYGWJSLMSA-N	480.536	3.293	30	40	JGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409083206	UUSANHYQJRNHDE-UHFFFAOYSA-N	498.473	3.337	30	40	JGEB	
CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409303382	HEMBABTWRMKNIC-UHFFFAOYSA-N	489.282	3.200	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	1019935	VOWKUCQUORMZSR-XZRIDHLOSA-N	465.502	3.482	30	40	JGEB	
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CC)CC2)SC1=S	2245717	NNPONYZWNGHIDR-RGEXLXHISA-N	473.668	3.099	30	40	JGEB	
N#Cc1cccc(NC(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COc4ccccc4)C2)C3)c1	8300343	VMYCOGHQQUANQI-VQTJNVASSA-N	483.528	3.389	30	40	JGEB	biogenic,in-vitro
COc1cc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	8904225	XEOCJRBDMGYODJ-HOGKFDNTSA-N	480.517	3.442	30	40	JGEB	
CCCc1nc(N2CCN(CC(=O)Nc3ccc(OC)cc3OC)CC2)c(C#N)c2c1CCC2	9133890	GJOYYKLJYQBYFU-UHFFFAOYSA-N	463.582	3.172	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9216422	PZNDKRSPIACWKD-LTRIPICRSA-N	467.529	3.397	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)o3)oc12	9270781	UBAFJUNXTKCUHP-MRJHHRETSA-N	466.490	3.097	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)n(-c2cccc(F)c2)c1C	9368413	PYFHTYKJKPJUGR-CQSZACIVSA-N	489.554	3.121	30	40	JGEB	
C#CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)o2)cc1	13450228	AUZVJLWPRZBBKC-JCMHNJIXSA-N	489.509	3.190	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505565	SVDIZXNHQBFSEB-ZKACAFABSA-N	456.923	3.462	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639280	XURLAJPPHXXHLZ-OBVRQNTFSA-N	494.422	3.120	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1	409347999	ODPKIFDBNJKTBC-UHFFFAOYSA-N	492.463	3.158	30	40	JGEB	
CC[C@@H]1S/C(=N\N=C\c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	2158130	GFOKQFVWYCMOIJ-NIQDBXHUSA-N	476.536	3.311	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1	8858434	CFOGWJWXFVKBQX-QFIPXVFZSA-N	454.523	3.369	30	40	JGEB	
CN(C)c1ccc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9110509	REUCCDNDBCVTDQ-NRQRNVFDSA-N	475.589	3.453	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1	32506733	IPVKQARMVIBFKI-UGJKGHESSA-N	495.420	3.302	30	40	JGEB	
COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	100305802	VUGCDXHVDAVGPJ-XIEYBQDHSA-N	473.595	3.466	30	40	JGEB	
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309052	MZOBUVUSWSXJJE-FZVFMAQTSA-N	480.995	3.419	30	40	JGEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-]	408740011	CLVOXRPJWWJGRJ-UMXKZIAQSA-N	461.297	3.432	30	40	JGEB	
CCC(=O)O[C@]1(C(=O)COC(C)=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	1569985091	KJYZDNSUFNSFOL-ZIKWNGPOSA-N	490.568	3.427	30	40	JGEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)cc1	2252983	QWSBPYSEWRCTQV-FJEPWZHXSA-N	496.527	3.441	30	40	JGEB	
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	13041530	IGYDGGFRFQEQOF-XZHYIPMRSA-N	481.393	3.373	30	40	JGEB	
Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3cccs3)CC2)s1	13347326	BVZHWHUIEVGXPZ-UHFFFAOYSA-N	463.610	3.170	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(N(C)C)cc2)cc1OC	18200823	ZCYFGGNNNOGVMJ-KSFYIVLOSA-N	488.544	3.105	30	40	JGEB	
CCC(=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(Cl)[C@@H](O)C[C@@]21C	22049777	OHYGPBKGZGRQKT-XGQKBEPLSA-N	464.986	3.126	30	40	JGEB	in-vitro
C#Cc1cccc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)c1	22969636	BGAJPWATSVOBBV-QFIPXVFZSA-N	455.580	3.092	30	40	JGEB	
CCOC(=O)c1sc(N/N=C(/C(C)=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C	96751820	CDSGOLAOJGXQET-KQWNVCNZSA-N	490.494	3.314	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102721645	WCWYOQGETCVNKW-MRJHHRETSA-N	471.506	3.098	30	40	JGEB	
Cc1ccccc1NC(=O)COc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O	409363501	WIIKNQVUYLNCQN-UHFFFAOYSA-N	471.517	3.376	30	40	JGEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1	409401073	BYZWFQZRUZEFRI-UHFFFAOYSA-N	498.539	3.192	30	40	JGEB	
Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N	8406453	LVUBBZPTPZIYDU-ZVHZXABRSA-N	455.567	3.127	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccncc1	9295410	YSJXOOMEPKKWOR-UHFFFAOYSA-N	463.567	3.413	30	40	JGEB	
C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1F	9440434	LNBQYOKQPQNOKD-YDZHTSKRSA-N	470.979	3.211	30	40	JGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	12412938	MUJXGMWARSVMMC-SMASLZHESA-N	469.490	3.099	30	40	JGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1	12877245	WKLRZGYAAPJBIA-KJKDQFDUSA-N	467.562	3.041	30	40	JGEB	biogenic
CCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc2ccccc12	13056031	SWJSVRHHCKIFMD-UHFFFAOYSA-N	462.575	3.071	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1	18188862	MZAWYRBJJLNWCF-IIYZAJTGSA-N	469.534	3.500	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20263242	RCPJKDXZOWSTMQ-JOCHJYFZSA-N	452.507	3.145	30	40	JGEB	
COC(=O)c1sc(S(=O)(=O)/N=C(O)/C=C/c2cc(C)ccc2OC)c(C(=O)OC)c1C	40129944	KJOHTNKGFLNRNJ-VQHVLOKHSA-N	467.521	3.305	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	100885274	IGYDGGFRFQEQOF-OOADYSHXSA-N	481.393	3.373	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975493	QOYIOIRHQXXIPV-OLRQPGBRSA-N	481.983	3.386	30	40	JGEB	
COc1cc(C(=O)/N=C2C(=N\Nc3ccc(Cl)cc3Cl)/C(=O)NN/2C)cc(OC)c1OC	101389275	QPIXXGJARDYKQD-XJEHFIOGSA-N	480.308	3.003	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	4374827	PJUIRSLSRGLUDR-XMMPIXPASA-N	483.565	3.231	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	9312126	BUEGZLXPAHQKFY-HJPURHCSSA-N	478.545	3.327	30	40	JGEB	
Cc1[nH]c(=O)nc(SCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1C#N	9594426	HUSRSJCDHMRVMO-INIZCTEOSA-N	450.520	3.183	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)n(C[C@@H]2CCCO2)c1C	13121445	ONNKQADVIUHDHD-IBGZPJMESA-N	490.530	3.330	30	40	JGEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1	18169266	WFTRFWSEDHVVOE-GOTYSUTNSA-N	496.010	3.394	30	40	JGEB	
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccnc1)N2	19848625	FCNILZCVHSYPHR-UHFFFAOYSA-N	473.308	3.252	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccncc1	20480143	IVAWYQKZTGBUKT-HXUWFJFHSA-N	486.366	3.145	30	40	JGEB	
O=S(=O)(c1ccc(NC(=S)NN=C2c3ccccc3-c3ccccc32)cc1)N1CCOCC1	89857678	QKYTXTFOWFPUJW-UHFFFAOYSA-N	478.599	3.427	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1	100876075	IEDGFWLOWQUMQJ-IZHYLOQSSA-N	499.614	3.288	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304452	JIUULZIBAVHJCV-PPFPCCQSSA-N	496.994	3.038	30	40	JGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	409105658	LLCSDAXXNJTAQN-LDADJPATSA-N	468.307	3.301	30	40	JGEB	
CC(C)N1CCN(C(=O)c2csc(Nc3cccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1	585293794	MFZMLCSMILULAR-SFHVURJKSA-N	453.616	3.151	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccncc1	9799590	YLSZAWWKKBKOAM-UHFFFAOYSA-N	484.607	3.041	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc1OC	18200827	ZCYFGGNNNOGVMJ-AOMKIAJQSA-N	488.544	3.105	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	20561012	OMOVMRSKTGXQRV-JBZDTAIVSA-N	457.523	3.270	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1OC	32502614	HHQBVOMVICYGMJ-PTOKGBLOSA-N	480.995	3.201	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634789	ZZQJVJDLNIEEET-XWFMMPOZSA-N	472.922	3.299	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2ccc3c(c2)OCO3)c1	85412611	BRIBUURLWRRVIB-QFIPXVFZSA-N	450.491	3.098	30	40	JGEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	101254327	DYHKMQFNXQPTCP-LYJWTBIJSA-N	485.540	3.493	30	40	JGEB	
Cc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(/C=N/N=C2\NC(=O)[C@@H](C(C)C)S2)c1	8400508	CDDDGADZEHMEJG-PGNNWUFWSA-N	476.536	3.248	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	9124407	ARUBJUHLQJCPOP-OAQYLSRUSA-N	471.506	3.254	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)cc2C1=O	9283885	VVOBIEUMIXTSDP-UHFFFAOYSA-N	458.474	3.067	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1	13127533	OWHZRLLSWCMPMW-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	16735070	IGRVDCVTTMGXMO-WNSKOXEYSA-N	496.560	3.176	30	40	JGEB	
Cc1cc(C)nc(N/C(=N\C(=O)CSc2ncccn2)NCCc2c[nH]c3ccc(F)cc23)n1	18077286	GWPOOBZEKMOYKF-UHFFFAOYSA-N	478.557	3.423	30	40	JGEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cn(CCC#N)c2ccccc12	57378503	FLZONVBIESOKKN-IBGZPJMESA-N	467.595	3.043	30	40	JGEB	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O	101459046	ZKWRWQBBIRNGEC-YZGWKJHDSA-N	474.502	3.466	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2OC)c(C)c1	102877483	DMDBUOWHYPEDEK-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccccc2Br)s/c1=C(/C#N)C(=O)N1CCCC1	105754780	SCNRBONZDLPXEP-MUUSSLEPSA-N	494.414	3.095	30	40	JGEB	
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1O	409153452	LCIBSVLNDXQALP-PGBYLALNSA-N	453.520	3.107	30	40	JGEB	
COc1cc(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(N)=O	1531382829	NWPQZRAUYKGUIB-UVHMKAGCSA-N	462.893	3.472	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)cc2C1=O	3569134	RTSGYBBGHFENJT-SFHVURJKSA-N	450.491	3.106	30	40	JGEB	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	3871649	XFILPEOLDIKJHX-FHWLQOOXSA-N	477.652	3.098	30	40	JGEB	in-vivo
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789789	QMHLPEHSTBFMGO-UFNUZQTESA-N	474.598	3.231	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	9354904	HNIQLPNCGMJKAU-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	11859602	PBPWPNHTFVMCER-BLFRMDKKSA-N	476.576	3.402	30	40	JGEB	
O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13101498	JZDJVUATEYFWJE-UHFFFAOYSA-N	475.527	3.077	30	40	JGEB	
COCCCN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)O)cc1	17043652	IXWYUUBPROJASH-KRWDZBQOSA-N	459.458	3.319	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102882287	WJOTXZVAHOQYIZ-IUKMQXEJSA-N	486.572	3.243	30	40	JGEB	
N#CCCN(C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1)c1ccc2c(c1)OCCO2	104691403	IHYYYQQPMQZNQF-XLNRJJMWSA-N	461.503	3.413	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CC[C@@H](C(C)(C)O)[C@@]2(C)CCC(=O)O)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@@]12C	253373624	JNZBACSLMIGXCA-SGSCCNLKSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
CCOCCN(CCOCC)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1	585294384	QMMOTMDTTZJHHO-UHFFFAOYSA-N	486.642	3.500	30	40	JGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(I)c2)ccc1OCC#N	3361336	YZLUNONVLDXJPP-SOFGYWHQSA-N	492.269	3.397	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2)c1=O	9346012	CCJCFWORPISCRE-ILMMHNRGSA-N	467.550	3.358	30	40	JGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccnn2Cc2ccccc2Cl)cc1	10576403	REWNRZLIZORNQW-UHFFFAOYSA-N	451.870	3.232	30	40	JGEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@@H]1C2	20612363	HKCGPXDYAIWCMR-LHVWDQROSA-N	468.594	3.060	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102888633	MDSSSIOTNBRZAG-MRJHHRETSA-N	493.497	3.177	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409358576	LYKGIXXZHLPTMD-GFCCVEGCSA-N	460.284	3.077	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OC	9334548	UYVWSSDAFAWGSY-SBXHHDGASA-N	496.560	3.239	30	40	JGEB	
COc1ccc([C@H](CNC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c2c[nH]c3ccccc23)cc1	9638373	VVZSBXLMGFIGQL-QFIPXVFZSA-N	455.518	3.170	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)CC1	12797092	WSDGCILXULQKRJ-UHFFFAOYSA-N	483.981	3.496	30	40	JGEB	
COc1cccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C#N)CCCCC4)C2=O)c1	13102385	BGSOAINJQXAOHP-HSZRJFAPSA-N	452.536	3.303	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	13712075	QMIQSTBTLOKXLM-NEHIUCFPSA-N	472.636	3.323	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	19938437	DPVAZMXKROQIKF-HSZRJFAPSA-N	462.502	3.352	30	40	JGEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC=C(c2ccccc2)CC1	67342007	HNRWRMFTRNZMEI-YADHBBJMSA-N	467.616	3.035	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102484561	YMAYGDCESMZTHX-HOGKFDNTSA-N	465.506	3.047	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC	102716873	ZPKJPOAILUYTMI-JBCNATCCSA-N	455.507	3.479	30	40	JGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1	102867112	HOBNBHJRNKFESG-NHFXJNLRSA-N	497.460	3.008	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1C	102882633	UXXRMRXZLJZMTM-MRJHHRETSA-N	456.564	3.209	30	40	JGEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC(=O)Nc2ccccc2F)c1	409354125	YNCPVHGXAAARBI-UHFFFAOYSA-N	475.480	3.207	30	40	JGEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc21	6073590	TYEDEPDEJDYPRT-UHFFFAOYSA-N	478.490	3.348	30	40	JGEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1	9583869	VPZHDWLVHFLALD-UHFFFAOYSA-N	453.314	3.189	30	40	JGEB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1OCC#N	9704341	RKRGCQPLZSOUCV-WUXMJOGZSA-N	450.491	3.408	30	40	JGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCOCC2)c1	12678501	NESTWSFPCQCAKJ-UHFFFAOYSA-N	450.944	3.202	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265041	QAWINFFLUYZCRE-HSZRJFAPSA-N	484.549	3.296	30	40	JGEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1	22688167	VGRCSDDNSZWHES-UHFFFAOYSA-N	478.014	3.173	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193088	FNARNULUIXCBAL-HHHXNRCGSA-N	477.561	3.054	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1C	102506033	OTUGBJINQYRZAO-OBVHCKHUSA-N	471.529	3.321	30	40	JGEB	
CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C/C(=C\O)C(=O)C=C12	118917740	WKLPTHVGGWUGJV-ANKBMHORSA-N	458.551	3.397	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)N(C)CCc3ccncc3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294072	NLVXFWNETJXJNY-LJQANCHMSA-N	476.610	3.398	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C)c(C)c3C(=O)OC)nnc12	3365149	CPBZIOWFGMKOHT-UHFFFAOYSA-N	483.575	3.426	30	40	JGEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@@H]1COc2ccccc2O1	3486573	XMQZGSNYWVVHHS-INIZCTEOSA-N	453.549	3.480	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1OC	8858452	QZPBCUZKAFYRCW-QHCPKHFHSA-N	484.524	3.144	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)c1	8905224	NOJCZTMPMFSGDU-QFIPXVFZSA-N	454.523	3.161	30	40	JGEB	biogenic
C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9070221	VEHSRIVEYWXFNJ-HOGKFDNTSA-N	468.575	3.457	30	40	JGEB	
CC(C)(C)P(=NC(=S)N/N=C/c1ccccc1[N+](=O)[O-])(N1CCOCC1)N1CCOCC1	9144430	NJQZIBMYYPKOER-LTGZKZEYSA-N	482.547	3.297	30	40	JGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Br)cc(C)cc1Br	9161339	DGVLPJHJMDWTBQ-QPEQGOCJSA-N	482.219	3.141	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	9273846	ZASUOJUXGVCOPD-MOBKVPTQSA-N	484.549	3.094	30	40	JGEB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(Cl)c1	9296180	PWESUNJAWBIPFB-ZDLGFXPLSA-N	455.923	3.363	30	40	JGEB	
Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(=O)Nc2sccc2C#N)c(C)c1C	10070988	KDPWJNOJOMQURQ-UHFFFAOYSA-N	463.581	3.012	30	40	JGEB	
COc1cc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S2)cc(OC)c1OC	13893982	OOXVIYFJERNVKK-TVSCDJBNSA-N	476.942	3.316	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1OC	20193050	FZQFFFWBBNAQHM-QFIPXVFZSA-N	482.533	3.005	30	40	JGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)c1	36237450	BTOQYHJKTKOSTE-YDZHTSKRSA-N	464.486	3.128	30	40	JGEB	
CCCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306590	YLNQOKHAMDGOPD-WGOQTCKBSA-N	460.538	3.259	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)c1	102926214	WZCLNYXQBMDFEF-MOBKVPTQSA-N	477.517	3.421	30	40	JGEB	
COCCn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C(/C#N)c1nc2ccccc2s1	105754459	NRHWSUNUSDEGSM-KELYRIONSA-N	465.625	3.439	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409080599	NITQOFMCPQCDAG-LKBVRNOZSA-N	468.325	3.458	30	40	JGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	9244297	XVMODKPDUQNFEA-FIMCBBJJSA-N	450.535	3.392	30	40	JGEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC(=O)Cc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	9356867	ODYDFZNNDMVILC-JOCHJYFZSA-N	491.503	3.387	30	40	JGEB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C(\O)C[C@H]1OC(=O)c2ccccc21	9812377	HYPDWVOIXQGMCV-OAQYLSRUSA-N	474.535	3.385	30	40	JGEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	13426856	FGIVFEKNMXPTAU-HSZRJFAPSA-N	499.633	3.200	30	40	JGEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1	15521586	NUJQOFMMMPEHKC-UHFFFAOYSA-N	452.418	3.188	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	20177248	HAONFIDOVVCLTL-DRWCTHJISA-N	457.523	3.270	30	40	JGEB	
C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	58160488	SZEASWWPOMKPQE-AWEZNQCLSA-N	467.378	3.199	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	102886381	VYAMCUWPNQYAIC-HOGKFDNTSA-N	453.491	3.424	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C	103968554	VDWXQAQBCOQPGC-HOGKFDNTSA-N	454.523	3.091	30	40	JGEB	
O=C(O)[C@H](CCS)N(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104072665	PWTZICDTNAHOGC-ZDUSSCGKSA-N	467.372	3.231	30	40	JGEB	
CCc1ccc(N=C2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc1	408760654	CLVGAJAJOYQROU-BQGMYUGNSA-N	450.545	3.048	30	40	JGEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1nc2nonc2nc1Nc1cccc(Br)c1	408973195	JVTVDCGJTSMKOD-DJKKODMXSA-N	455.232	3.873	30	40	JGEB	
CCOC(=O)COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409444	VILDKZNDQDDHKQ-NXKWAJLKSA-N	481.730	3.185	30	40	JGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1)OCCO3	1355086	XDXMWUXSGPZCSY-UHFFFAOYSA-N	464.522	3.458	30	40	JGEB	
CCCCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	2214511	NLLBANXHVOJTBJ-LTARVJGMSA-N	499.592	3.490	30	40	JGEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)cc1	2247869	MSYAGJXQFIQZTG-WKULSOCRSA-N	451.490	3.383	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	9672863	HAONFIDOVVCLTL-XFPJRNFQSA-N	457.523	3.270	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccccc2F)S1	13151479	UPRAQWFUJMSLDD-JMJNUIHMSA-N	456.499	3.479	30	40	JGEB	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)cc1	20503611	GRJUGVDVXNHSFT-WIOPSUGQSA-N	494.595	3.479	30	40	JGEB	biogenic,in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	36550912	KHHOUARHSDWEKJ-CUTGLFQFSA-N	494.632	3.365	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	97466859	WLALXNUYMGFDGY-FAJYDZGRSA-N	455.518	3.305	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)oc12	102931742	DKOQVLTYSGNXHJ-MOBKVPTQSA-N	480.492	3.334	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1OC	105516541	AOACMOFCGUVTSK-MBZGMTBISA-N	480.302	3.230	30	40	JGEB	
C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408564800	FUIGUSMMYMYHTB-WKKBNRPRSA-N	467.909	3.415	30	40	JGEB	
Cc1cc(I)ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408741933	STVBEZFIZIDCAZ-ANKPHQHTSA-N	463.300	3.366	30	40	JGEB	
COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O	409302476	GANKCNSQNYWFDH-LLVKDONJSA-N	460.284	3.210	30	40	JGEB	
CCOC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409342829	HLKWLZGSQBDKJW-UHFFFAOYSA-N	480.702	3.342	30	40	JGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(OC)c(OC)c1	2406273	TZJRQCNYPJVQPX-VULFUBBASA-N	472.505	3.149	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8895700	LLWAQFVZIDQXHA-QHCPKHFHSA-N	484.549	3.378	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	9072736	AELRSJJZLKZZQH-MRJHHRETSA-N	485.924	3.392	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557203	YWUVKJKHZYSDGP-DNOBIOAJSA-N	476.529	3.282	30	40	JGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Br)cc1	12312151	DBMNABULELRCDU-DEDYPNTBSA-N	483.344	3.214	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1	17209418	PWUMBHBEMPVZQD-FQEVSTJZSA-N	483.571	3.172	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1	20347440	YUWBAEWDNPGPPB-NRFANRHFSA-N	491.613	3.112	30	40	JGEB	
O=C(COC(=O)c1cc(C2CC2)nc2ccccc12)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	24195412	JIHSGRZTIXSQTG-UHFFFAOYSA-N	492.557	3.378	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506728	JEPLLJMRIZDDKO-SFEXGQDGSA-N	465.394	3.293	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639137	AZOSFQBVSQGTDY-XWGOGYMWSA-N	454.932	3.160	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	85412831	ZLWGGCJRTAFDHT-QHCPKHFHSA-N	496.560	3.395	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	9245832	CIRKNLQXRRHMNC-DEOSSOPVSA-N	479.577	3.417	30	40	JGEB	
C/C(=N\OCC(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl)c1ccc2c(c1)OCO2	9960146	GHDJHVDMVDSILN-YSURURNPSA-N	454.266	3.348	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20264909	LBTVEPKWQNFGLU-JOCHJYFZSA-N	454.523	3.369	30	40	JGEB	
O=[N+]([O-])c1cccc(/C=N\Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1	31839362	WHBRJELIVRTWGO-BKUYFWCQSA-N	473.536	3.185	30	40	JGEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302573	DULSWYKBVRALIO-TWAXNNGESA-N	481.640	3.326	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1	102726395	ITVDLJPOOVPUNE-AYWGPLOBSA-N	458.470	3.483	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102729918	ZYMITXVWBHLENY-HVESIFNPSA-N	452.448	3.390	30	40	JGEB	
CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)NC(=O)N[C@H]1c1cccs1	9493398	NBUOLKNLCVRJSS-GLJAUCNMSA-N	497.529	3.087	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1	20191033	CVIXPQKHJPZSIR-NRFANRHFSA-N	469.469	3.035	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1	23989319	WDVUGONLNDDBJH-UHFFFAOYSA-N	463.588	3.441	30	40	JGEB	
N#CCn1c(COC(=O)CO/N=C2\c3ccccc3[C@@H]3C=CC=C[C@@H]23)nc2ccccc2c1=O	59353021	SUQLKNMEQWEKRQ-ACQXAABFSA-N	452.470	3.224	30	40	JGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccccc1F	408534922	MXMOASRCWXMQSE-GFCCVEGCSA-N	451.195	3.032	30	40	JGEB	
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408567656	HCENIYDQHAQLEM-BPAHWYKVSA-N	486.322	3.038	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)SC1=S	409343349	GLDVEPOIRKACLL-AUWJEWJLSA-N	458.355	3.397	30	40	JGEB	
Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	3422630	ZSOUMMLKSQTSHT-UHFFFAOYSA-N	461.971	3.212	30	40	JGEB	
O=[N+]([O-])c1ccc(N/N=C(/COc2nsnc2N2CCOCC2)c2ccccc2)c([N+](=O)[O-])c1	12136881	RMLBMMUUTNDHOF-XLNRJJMWSA-N	485.482	3.086	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	20229397	UADBBWICHARKLZ-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)N=c3s/c(=C/c4ccc(F)cc4F)c(=O)n32)cc1	28466300	CSPOJMAGUCWADU-WYWXSHKMSA-N	452.482	3.255	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32507539	TWBGUYOKHVYKET-MAVJWVOHSA-N	470.494	3.429	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316215	ZSHQJDXTVNHMSX-RQIDFLJBSA-N	450.969	3.193	30	40	JGEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	408720771	CXVVPURQSHKMJT-FMCGGJTJSA-N	471.437	3.218	30	40	JGEB	
O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)O)C(F)(F)F)C(F)(F)F	1848350208	PRGULHYRXKBQII-IMJSIDKUSA-N	472.081	3.466	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1F	4767218	SLGPQTUFHNJITN-ZKYUUJBMSA-N	459.514	3.407	30	40	JGEB	
N#CC1(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)CCCCC1	9591734	QBDIWPQNYXLICX-UHFFFAOYSA-N	459.499	3.126	30	40	JGEB	
Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1S(=O)(=O)N1CCCCC1	9664997	OAFBPDXEVCSKRA-UHFFFAOYSA-N	475.954	3.490	30	40	JGEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCCN(C)C)c4ncn3n2)cc1OC	13607946	WHVIVNZNDMZVSA-LGJNPRDNSA-N	465.558	3.215	30	40	JGEB	
O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392799	YMJVMHMQEHSONX-UHFFFAOYSA-N	465.457	3.164	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)c(Br)c3)no2)c1=O	38652786	KOBGTKYBNZWBIE-UHFFFAOYSA-N	457.259	3.349	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102878768	ADJDLNYOWYULNR-ZHHPLPSFSA-N	495.532	3.056	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCC	104060904	QBJRIAYXKFBEIX-MBZGMTBISA-N	480.302	3.230	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)C1=O	409007659	QNMUXHUPFLHBLO-YVLHZVERSA-N	484.486	3.479	30	40	JGEB	
N#Cc1nc2c(-c3nc4ccc(Br)cc4c(=O)[nH]3)c(N)n(Cc3ccco3)c2nc1C#N	1806035	BINJRUOTDQJGCT-UHFFFAOYSA-N	487.277	3.064	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1[N+](=O)[O-]	9589100	PBSNOUQGKOOLPJ-ZVHZXABRSA-N	462.491	3.463	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)n(C2CCCC2)c1C	12263595	IMJFCLHXBKKBJP-UHFFFAOYSA-N	464.444	3.454	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC	18199025	CEQINVCBVZGWHA-NPMXOYFQSA-N	477.521	3.310	30	40	JGEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)CC2)cc1	22781798	PCJOPCSHYMZKCU-UHFFFAOYSA-N	469.593	3.299	30	40	JGEB	
Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c4c(n3C[C@@H]3CCCO3)CCCC4)nc2n1	33143603	XRBJGDJVFURTEJ-INIZCTEOSA-N	465.583	3.203	30	40	JGEB	
N#Cc1ccc([C@H]2[C@H](Oc3ccc(N4CCCC4=O)cc3)C(=O)N2CCCCN2CCOCC2)cc1	48235822	OOJSZWLJPDZVHI-SVBPBHIXSA-N	488.588	3.128	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	102604726	FWGIEQAYCXSQSJ-NHFXJNLRSA-N	495.513	3.261	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	102697281	JIDOZDHDSBKOLR-NXLSWJSLSA-N	477.605	3.320	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	9190816	PVMXQEXGQJMWMK-MZNJEOGPSA-N	478.545	3.016	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	20595429	NEYCGFFNVFDSRL-YTJPUZGESA-N	484.593	3.335	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1	23437912	YKCWKZJZZMNKAI-AREMUKBSSA-N	452.558	3.244	30	40	JGEB	
C=CCN(CC=C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	67337658	GAFYERLAPNSOQX-UHFFFAOYSA-N	492.045	3.272	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310123	KRQMAIRLQUFXAB-FCKOFNPBSA-N	496.994	3.038	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)o2)cc1	138151676	DKJZCOBOJMJIJD-PKOBYXMFSA-N	493.589	3.029	30	40	JGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)o1	409124720	CFUHQXRFONBHGJ-WQRHYEAKSA-N	463.512	3.330	30	40	JGEB	
COc1ccc([C@H]2COc3cc(Cn4cnc5cc(C#CC(C)(C)N)cnc54)ccc3O2)cn1	1250228068	DRBFONOVLOXKJM-HSZRJFAPSA-N	455.518	3.485	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	8858473	RHGMYONXGRLOON-NRFANRHFSA-N	456.564	3.447	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c1C	9271272	JNRYOZFKFYOUKA-OAQYLSRUSA-N	453.539	3.338	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1	9339751	HIFAVEAAKGZBKC-CURYZJDOSA-N	466.584	3.425	30	40	JGEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12594400	RPNJFLNQTXDAMS-RUZDIDTESA-N	453.498	3.350	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)cc1	12770971	ASMWPZKJWIDSJX-UHFFFAOYSA-N	483.981	3.496	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	20561557	JCXBDSNHGBWWID-GJULWVSJSA-N	471.550	3.278	30	40	JGEB	
CC1=NN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1O	25501839	RGCSLFPTDKQNOX-PXLXIMEGSA-N	452.305	3.418	30	40	JGEB	
C=CCNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1	35343895	PNLQXKPOEREVMF-UHFFFAOYSA-N	477.996	3.312	30	40	JGEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(S(N)(=O)=O)cc2)N=C1C	96193299	IHLSZUHVICEONH-PDGQHHTCSA-N	476.352	3.467	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1OC	102536037	SKNJMVRUSLVDRL-NXLSWJSLSA-N	490.560	3.181	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	102877485	DMDBUOWHYPEDEK-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	248296404	XIROMIKWUKFPAA-TWGBQZSLSA-N	476.588	3.163	30	40	JGEB	in-vitro
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)O	408774468	OKAPHYPIURYZKZ-XDHOZWIPSA-N	464.474	3.252	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409346457	OEELTXGCFCBONT-LBPRGKRZSA-N	490.310	3.086	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409356315	GNCCLRGDSZVBMX-LBPRGKRZSA-N	460.284	3.077	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(N)=O	1531329120	DESFNOPOLGDBDD-BTIIEKFUSA-N	487.354	3.427	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	8860056	FWOLBKBTJKAVKY-QHCPKHFHSA-N	465.550	3.171	30	40	JGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	9470977	XHXAFWUJUVYSLH-SFHVURJKSA-N	480.458	3.309	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557541	RVABEXCSNZTDNQ-JWIGPWBQSA-N	476.529	3.146	30	40	JGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@H](C)C[C@@H](C)C1	20416479	LSOFEFTWRUJROZ-IAGOWNOFSA-N	495.646	3.166	30	40	JGEB	
CC(C)Sc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	23385168	HVCJNVXLJFUSII-UHFFFAOYSA-N	455.609	3.372	30	40	JGEB	
COc1cc(OC)c(C2=CCN(C(=O)CCc3c(C)nc4c(C#N)cnn4c3C)CC2)c(OC)c1	25082932	BKORAPQSBRTLFB-UHFFFAOYSA-N	475.549	3.492	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	102728551	JYJNXQGSDDPBCP-MOBKVPTQSA-N	484.549	3.013	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102872803	MCWZVNUCXYDGKT-SBXHHDGASA-N	488.496	3.492	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	102891463	YHOHOXJNAZMSLI-AYWGPLOBSA-N	468.550	3.419	30	40	JGEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OCC(=O)O	409044403	BXGNGYIAPHSBQP-UHFFFAOYSA-N	469.490	3.047	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(N3CCC(C(=O)OCC)CC3)nc3c(C)cccn3c2=O)SC1=S	8857877	DAIBNRVXVHYNQV-JXAWBTAJSA-N	498.630	3.170	30	40	JGEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OS(=O)(=O)c3cc(C)ccc3C)c(OC)c2)C1=O	8921904	PKUCFGGJBMXLPG-IGPUNGKJSA-N	459.524	3.134	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)COc2ccccc2C#N)c1	13039613	AIXLTGMARCFOQG-UHFFFAOYSA-N	456.568	3.206	30	40	JGEB	
Cc1cc(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)ccc1Br	13568747	KDEUXGFQIXUZIY-UHFFFAOYSA-N	451.327	3.364	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1)c1ccccc1	13810645	HTYBYJLQQVNQKF-KJLCEUDHSA-N	496.548	3.188	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c1	15884984	QAURHDCVKBYEMQ-XMSQKQJNSA-N	451.475	3.224	30	40	JGEB	
COC(=O)[C@H](Cc1nc2ccc(Cl)cc2[nH]c1=O)/C(=N/O)C(=O)Nc1cccc(Cl)c1C	17211571	NBNCDUOTPUPHKN-HMANMMAZSA-N	477.304	3.339	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H](C(=O)Nc3nncs3)C2)n(C2CCCC2)c1C	40151467	SMBMVEKPOZYSRT-MRXNPFEDSA-N	455.588	3.232	30	40	JGEB	
COc1ccc(CN2CCN=C(O)[C@H]2C/C(O)=N/CCc2nc(C)c3c(n2)CCC3)cc1C	82056123	LMJKSORPIKKTOC-OAQYLSRUSA-N	451.571	3.321	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318427	PNPNEMAQYZHSCA-SJYAKKJOSA-N	464.996	3.188	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)ccc2O1	102771168	OXIGEPBXAJQPFB-XTNNDJGYSA-N	459.502	3.424	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1	102879630	GARBOXKLTVTNLT-HOGKFDNTSA-N	486.590	3.175	30	40	JGEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C2/CCCc3ccccc32)c1)N1CCOCC1	103313124	BLNSJLWMLZYDBB-CLCOLTQESA-N	479.027	3.388	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1Cl	515749792	CDKKTOJYAFZBOQ-UHFFFAOYSA-N	457.861	3.377	30	40	JGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC	2971693	UWYRSTDBNATPRI-ZROIWOOFSA-N	470.865	3.044	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	6407199	ZNXPQWRFEOKXOX-ZHHPLPSFSA-N	450.535	3.148	30	40	JGEB	
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)ON)[C@H]21	67665378	VNPDMGILLUFNDT-SRIRLJBESA-N	451.604	3.438	30	40	JGEB	in-vitro
C#CCOc1c(I)cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)cc1OC	408631591	KOADQYLJRZMPAW-LCYFTJDESA-N	485.303	3.210	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O	409005604	GGGDANBDBHGCFG-UNOMPAQXSA-N	497.525	3.329	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409349332	PVYYHXLOKYSOEH-UHFFFAOYSA-N	492.404	3.387	30	40	JGEB	
CCOC(=O)c1sc(N/N=C2/C(=O)C(C(=O)O)=Cc3ccccc32)c(C(=O)OCC)c1C	12883473	JGKFMQUCDUIJQZ-XQNSMLJCSA-N	456.476	3.277	30	40	JGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	20611112	ATYGUNBVASQFNA-NDENLUEZSA-N	473.522	3.129	30	40	JGEB	biogenic
CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO	96094841	LUTDZDAPSDZVAL-RBUKOAKNSA-N	456.513	3.078	30	40	JGEB	in-vitro
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	102867183	VZOPLGAKBGRQEC-SBXHHDGASA-N	479.577	3.287	30	40	JGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	8789068	RDTYFNDRVBLKAX-GVVWVFJASA-N	488.577	3.494	30	40	JGEB	biogenic
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8895431	DJDHGLPMARJXIP-DEOSSOPVSA-N	478.545	3.067	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	16734723	CBDROUPBRZAKDX-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OC	16741337	JYENKARPJLLDPN-HSZRJFAPSA-N	483.517	3.480	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(Cl)ccc1O	20309198	FXYFSORNZOXYJU-HXUWFJFHSA-N	460.889	3.095	30	40	JGEB	
COCC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1cc(OC)c(OC)c(OC)c1	20791150	AMQXCWZVUZCADF-SOKIJLDJSA-N	485.562	3.443	30	40	JGEB	
C#Cc1cccc(NC(=O)[C@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)c1	22969639	BGAJPWATSVOBBV-JOCHJYFZSA-N	455.580	3.092	30	40	JGEB	
Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	102368259	WIJJZCFBFCQVJH-NXLSWJSLSA-N	479.577	3.321	30	40	JGEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103556981	WANWSAWPRCZBGT-QSRFGPMJSA-N	468.594	3.058	30	40	JGEB	
COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)n2N)cc1OC	3449649	VNLOVZIYDPOLGW-LBPRGKRZSA-N	484.607	3.465	30	40	JGEB	
N#Cc1ccc(C(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(F)cc4)C2)C3)cc1	8300345	VZUNVUDRCFPEOO-FXAWDEMLSA-N	456.477	3.371	30	40	JGEB	biogenic,in-vitro
Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(F)F)s/c2=C(/C#N)C(=O)N2CCCC2)c(C)c1	9561946	QYCWWOROOPGXTL-XQWBXMLZSA-N	495.551	3.243	30	40	JGEB	
Cc1ccc(CSc2nnc(-n3c(=O)c(C#N)cc4c(=O)n5ccccc5nc43)s2)cc1	16806281	DQGVRGIWEMNCRC-UHFFFAOYSA-N	458.528	3.323	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	20191105	YHFAGRLEDWOHTD-QHCPKHFHSA-N	484.549	3.251	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(O)c1	20310236	ZCANMSPUKZJIPY-QHCPKHFHSA-N	466.534	3.010	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1	32503949	AGAGBUSQXBFVSP-RRQHQGNBSA-N	464.996	3.188	30	40	JGEB	
C/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1ccc(S(=O)(=O)NCCC(=O)O)cc1	33045654	KOFIGUCHFQYJPA-BUVRLJJBSA-N	462.597	3.274	30	40	JGEB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(NC(C)=O)cc2)c1	62621088	KDSLLROINITBBC-OAQYLSRUSA-N	492.484	3.097	30	40	JGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C#N)cc1	100914947	JLPTWWKOPZQQFF-NJYVYQBISA-N	459.433	3.386	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311019	HAAMYANTTHNPRJ-DRXAPLQTSA-N	484.905	3.215	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)c1	103953482	NXGHRNSPVDYNIT-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
N#Cc1ccc(Cl)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408528466	BILRTJILNYJQIL-CQSZACIVSA-N	492.660	3.418	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	8836236	JPXHZRNJWRLHQW-DEOSSOPVSA-N	496.560	3.013	30	40	JGEB	
COCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9463080	VVSSLZKRTIGQBZ-SGWCAAJKSA-N	461.909	3.260	30	40	JGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)n1	9980140	UPDFZSOBSDDIRF-GOSISDBHSA-N	451.504	3.414	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCCN(C)C)c1	13736479	YWDWQIASADHCOU-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	15223900	QKCUFPYSRVSYTI-KEBDBYFISA-N	472.386	3.091	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	20175768	KFQROEKXKTVJNZ-DRWCTHJISA-N	457.523	3.356	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)o1	20291124	XOKIMHRZXKHTPF-SBUREZEXSA-N	466.534	3.212	30	40	JGEB	
COc1cc(OC)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)c1	31936769	XNGMXKMDKXSABZ-XAYXJRQQSA-N	457.490	3.169	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32634956	MGYVKAQTACQNKQ-MRFKTNQMSA-N	470.494	3.386	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972665	FNNZKYBAQZSQLQ-IHIJCHFRSA-N	453.492	3.002	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	101104077	MWAMQRALJMWUQQ-JQBIRHBESA-N	495.376	3.093	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1OC	102925044	FHEAYRPLOBVICT-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	8816722	QCINFAWOOQCWLM-AYWGPLOBSA-N	492.528	3.204	30	40	JGEB	
CC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c2c1	32093295	QULZOPINBZWYNO-DEOSSOPVSA-N	472.549	3.220	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc(OC)ccc2OC)cc1	102498402	CBOWZYWZJGLLTL-RUSOQWQCSA-N	453.491	3.313	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1	102559614	SPEBOSLKJFVSKV-CESHLQFJSA-N	464.518	3.064	30	40	JGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc(O)cc3)C(=O)[C@@]12C	253410163	MXAAUSMZBGOPAU-WGKDYUSESA-N	463.486	3.107	30	40	JGEB	biogenic
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)N(CCC#N)c1ccccc1	3284344	SGTKDAAALLAXJN-UHFFFAOYSA-N	469.563	3.273	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1C	9042799	GJVVPRCRDUVWAR-NRFANRHFSA-N	471.529	3.477	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	9176005	RHERCGCITLBEIL-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc2ccccc12)c1ccc(O)cc1	9353751	GQKBGDCBMWMAKJ-RWPZCVJISA-N	454.490	3.167	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N	13712076	QMIQSTBTLOKXLM-KEHVOCCWSA-N	472.636	3.323	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	33834292	NEYCGFFNVFDSRL-FQQGMQMYSA-N	484.593	3.335	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100883327	IZXLCYMACJSUJK-RSTPCFTMSA-N	473.576	3.207	30	40	JGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1	106340772	GLVXBVCWWLYFCK-NRSPTQNISA-N	459.433	3.386	30	40	JGEB	
Cc1[nH]c(=O)nc(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1C#N	9155636	WOAABNKFNMOSOY-UHFFFAOYSA-N	454.533	3.108	30	40	JGEB	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1N	9637398	BANHRQNJXJIEGE-BRJLIKDPSA-N	499.369	3.386	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CC)cc1	13843513	FSYSVYOQSOIFDU-GOTYSUTNSA-N	463.556	3.426	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1-c1ccoc1C	14063867	LAZACIFHQJRJJJ-UHFFFAOYSA-N	489.579	3.409	30	40	JGEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21	71134426	QNDLDSQIIFGPME-UHFFFAOYSA-N	473.554	3.078	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Br)cc1	100885252	XYVKHSJRPUFYAB-VFAFWLKOSA-N	451.367	3.364	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306072	MQATVHVCRGVGAC-ZWTLYLSISA-N	454.932	3.160	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1OCC(=O)O	408914916	ZSUQPOSAQBZOOY-VCHYOVAHSA-N	468.437	3.083	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O)[C@@H]1C[C@@H]31	409048074	QZNMBSCAVQSTOO-RUKGAPETSA-N	482.128	3.010	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	409115113	ILNSNUVKJSDTJK-UHFFFAOYSA-N	494.529	3.345	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(C[C@@H]4CCCO4)c3nc12	2419240	MMIJDEBTIOHJTB-UJESWYGHSA-N	473.920	3.403	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9223168	JNGIITAYWHPDKF-QFIPXVFZSA-N	490.472	3.231	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)nnc12	9368403	MCNBPFXZVILQAM-QGZVFWFLSA-N	490.589	3.186	30	40	JGEB	
COc1ccc(Br)cc1/C=c1\sc(=C(C#N)C#N)n(-c2c(C)cccc2C)c1=O	9540244	NUXLVFFTDBZORS-GRSHGNNSSA-N	466.360	3.314	30	40	JGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1	9716286	SGAVFUJFXJBFRB-UHFFFAOYSA-N	486.550	3.322	30	40	JGEB	
C=CCN(C(=O)CCNC(=O)c1ccco1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	10224568	APJASOXDVLJLNG-UHFFFAOYSA-N	459.549	3.146	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2)cc1	23866177	XQCIQPHAJAPGOY-UHFFFAOYSA-N	466.607	3.081	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1ccccc1	100887765	HMKNBAXIXXZWGM-VXAPJYQHSA-N	451.367	3.364	30	40	JGEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCCCCn4ccnc4)cs3)n2)C1	585294714	UMZCGTPGWBXTBL-GOSISDBHSA-N	464.599	3.391	30	40	JGEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O	3396091	SNDRCFJWKXXJSF-UHFFFAOYSA-N	486.575	3.418	30	40	JGEB	
CC(C)OCCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	9159375	QCGSMGNEERVTAZ-JBASAIQMSA-N	477.471	3.355	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	9512980	SHTWWLZEEKRFIU-UHFFFAOYSA-N	464.971	3.476	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1C	9557604	QDVFGIBBLHJPCU-VKGTZQKMSA-N	488.540	3.448	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCC#N	9973165	BMDPEXDWPAPYOU-XNTDXEJSSA-N	470.279	3.335	30	40	JGEB	
N#CC1(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CCCCC1	12520921	GEBKBMWIVYWXBY-UHFFFAOYSA-N	459.499	3.126	30	40	JGEB	
N#Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1	13108225	KUYNKNDHIDXFFK-UHFFFAOYSA-N	455.382	3.037	30	40	JGEB	
C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	15307515	ZOMZZOXDLKCBFF-FQEVSTJZSA-N	467.547	3.389	30	40	JGEB	
CCOc1cc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	16741048	BOZDIVQKCYPLJO-WFEAGBFJSA-N	491.429	3.258	30	40	JGEB	
C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)Nc1sccc1C#N	23968270	XZXKHIPJUSQWCS-HNNXBMFYSA-N	486.598	3.469	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1	102533640	RRUAODDKPHGHRF-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102707366	JSPPRNMABOMJOR-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1C	102860708	OYIOJWBIJBZRPO-ASBZNUFUSA-N	466.494	3.028	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	102932826	DDCQYZKOFJZJRE-JBCNATCCSA-N	462.462	3.312	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	223527710	WLWBYNFPZZHFMY-CYBMUJFWSA-N	471.586	3.216	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229014	LDERQBZTLFCJRA-USNCYBMPSA-N	455.001	3.004	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1F	409341893	GCDYEYPTVRSJKV-UHFFFAOYSA-N	492.463	3.158	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	3333066	CVYGTVLTIDYXCM-UHFFFAOYSA-N	490.611	3.189	30	40	JGEB	
N#CC1(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)CCCCC1	3442442	RUBSHUVBZKUELQ-UHFFFAOYSA-N	458.547	3.468	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9008038	XKKSJIKYUZALKU-NHFXJNLRSA-N	455.580	3.212	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c(OC)c1	12849384	BMAGPNFHPZYBKJ-OSPHWJPCSA-N	476.476	3.232	30	40	JGEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H]2CCOC2=O)c1	13020968	OWQGZGXOUVMHMM-LJQANCHMSA-N	465.911	3.202	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219824	YCHWZDSWZIWABS-HSZRJFAPSA-N	492.528	3.361	30	40	JGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc1C	31936743	NMGVJXVXQMDZMV-CJFDVPSFSA-N	467.529	3.366	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32634959	MGYVKAQTACQNKQ-DULHLBTOSA-N	470.494	3.386	30	40	JGEB	
CCOc1cc(/C=C/C(O)=N/S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)cc(Cl)c1OC	40129928	ADAUMTYCNZBWPW-CMDGGOBGSA-N	492.937	3.343	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102641411	DEQFKPWVHDTFIW-ZHHPLPSFSA-N	459.502	3.475	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC	102897112	PBJQDSWLIFVCTQ-NXLSWJSLSA-N	496.560	3.239	30	40	JGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	409143508	CHFMEYCLQMALDN-AWEZNQCLSA-N	490.329	3.261	30	40	JGEB	
COC(=O)c1sc(N/N=C(/C(=O)Nc2cccnc2)C(=O)c2ccccc2)c(C(=O)OC)c1C	2888965	WISLGLYGAFHDSN-YZSQISJMSA-N	480.502	3.314	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32506963	SRGRMKZHXPVUKU-WLSHBCHJSA-N	452.598	3.276	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313490	XNOLVCAAKMVUML-LNQCCUSDSA-N	450.969	3.193	30	40	JGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1	102570821	PHBGWGDVSHHLSA-GHNGSUTGSA-N	453.451	3.383	30	40	JGEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	102699839	KMNKUFPYOBCYAJ-GREVDYEHSA-N	466.968	3.272	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918891	BFZQLSPWJPPRJJ-UESOXIEMSA-N	464.628	3.182	30	40	JGEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1	2167297	XACIEFVJPXJUAI-OUNVDXJTSA-N	456.476	3.179	30	40	JGEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	3200454	GHKOWRQQEKHNTQ-INIZCTEOSA-N	491.635	3.280	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9135514	UMFMXGVNEKUIAB-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	9428461	LSXJINKXJBBNRC-ISWCOFGISA-N	455.492	3.152	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1	23846872	LEMDYJGMWHVCBZ-UHFFFAOYSA-N	480.634	3.229	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639283	XURLAJPPHXXHLZ-RNEAELQVSA-N	494.422	3.120	30	40	JGEB	
O=C1CC(c2cccs2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccccc2)CC1	100428888	QDHXJWGBUHQFQB-UHFFFAOYSA-N	452.580	3.087	30	40	JGEB	
CN(CCc1ccncc1)C(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585294095	NPUAMNFXTGVOCS-SFHVURJKSA-N	462.583	3.089	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccs1	8779070	HJMSAACBDNLEMK-UBXANZILSA-N	482.583	3.043	30	40	JGEB	
C=CCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1cc(C)ccc1OC	9415455	HLKCCISGNHWLLR-UHFFFAOYSA-N	472.954	3.460	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12C(=O)N(CC)c1ccccc12	9926764	TWHVZDGRZICPDK-XGCWNURASA-N	458.514	3.455	30	40	JGEB	
C=C(COC(C)=O)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	12364519	PFNURIKAZGDCKX-TZYHBYERSA-N	452.459	3.247	30	40	JGEB	biogenic
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	12492520	YBPIOVJXJAYAAF-JOCHJYFZSA-N	456.543	3.381	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	20193095	WMGVVAMKOCDUQY-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20309313	OLKTXZMMYQYOPH-QHCPKHFHSA-N	466.534	3.010	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)c2ccccc21	20677020	INACOJHBPMVKOT-QWXGXRTQSA-N	460.486	3.214	30	40	JGEB	
CCCCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C	95537072	CXGMNZZROZDGQE-UHFFFAOYSA-N	487.048	3.380	30	40	JGEB	
Nc1nc(N)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1	95537664	YPGCCGOAPJDVQF-UHFFFAOYSA-N	459.166	3.154	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318738	OLXXKRDPYWYTBY-UGJKGHESSA-N	466.968	3.029	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102857385	CFVKCNODAQDKAR-MOBKVPTQSA-N	486.590	3.299	30	40	JGEB	
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408567663	HCENIYDQHAQLEM-ITVLPCRDSA-N	486.322	3.038	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)c(Cl)c3)c2C)C(=O)NC1=S	408903316	QRTQWSLBZXPHKD-LICLKQGHSA-N	457.939	3.347	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCC	409074591	TZIQLBSGGDDGEH-CPNJWEJPSA-N	464.474	3.275	30	40	JGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc(OCC(N)=O)c1	1531186233	HQTSKDZOKRULSA-MYKKPKGFSA-N	457.328	3.203	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1	2307150	FEUMTANEDFRDHS-LHBRDVBXSA-N	459.571	3.030	30	40	JGEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2372998	SBELBQSHLHZVIG-IBGZPJMESA-N	465.941	3.407	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c1C	8838073	UWPKQVYAHSEIBS-HXUWFJFHSA-N	457.502	3.087	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1	9274141	XKSWQIDORWWUAZ-HSZRJFAPSA-N	460.534	3.329	30	40	JGEB	
CC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(OC(F)F)cc1	9579847	HIIBKRJRGCPWND-HAVVHWLPSA-N	484.481	3.443	30	40	JGEB	
Cc1cc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)no1	9868624	YPWRAGYKQGLDQA-UHFFFAOYSA-N	482.587	3.294	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506784	SCIVFVAONKORJF-NZEUXEMISA-N	495.420	3.302	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1OC	35485107	ODXRMYXJGOGYEL-BKTREVCCSA-N	473.610	3.415	30	40	JGEB	biogenic
COc1ccc(OC)c([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	100967932	ATZVKFSGZZVQBS-OXXZUKKGSA-N	492.572	3.404	30	40	JGEB	
C/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1cc(Br)c(O)c(OC)c1	103371679	PZLFNKYGZPJBDF-KADAQUSPSA-N	489.351	3.437	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	409129211	GADMRLPHQSHJLG-UHFFFAOYSA-N	479.558	3.445	30	40	JGEB	
CCOC(=O)COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1OC	409210637	LUCSZXGAZUVVAG-QQXSKIMKSA-N	491.552	3.034	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N[C@H]2Sc3cc([N+](=O)[O-])ccc3N2C)cc1	9404134	NDRSEFVYMJJIFT-OAQYLSRUSA-N	474.564	3.213	30	40	JGEB	
CCc1ccccc1-n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1N1CCOCC1	9608366	LNNQHCFVTMYHAT-UHFFFAOYSA-N	487.589	3.192	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2cc(C#N)ccc2F)C(C)C)c1	11779583	ZOJCELHYLIZBJI-QFIPXVFZSA-N	489.569	3.226	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)cc1	16682336	DDIVDCWSCBRTTD-DLBLZJNESA-N	491.613	3.318	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310310	DRQIXDLZGBZYLF-JOCHJYFZSA-N	454.523	3.330	30	40	JGEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1	20310673	WTBDEXMZQPJWGV-QFIPXVFZSA-N	454.498	3.140	30	40	JGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)cc1	31936735	BXAWWNQTJCHRQN-BYNJWEBRSA-N	465.469	3.220	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32501576	XCYNEGNMODDMNF-XTHZKXGESA-N	466.987	3.361	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101307218	RLIREPWMNRUIHU-OAVRJRIGSA-N	450.969	3.193	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310075	FKEJSQZEBIJYFY-JITNXMJGSA-N	480.995	3.201	30	40	JGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102170150	XAIANSBALOMRHC-SBXHHDGASA-N	479.577	3.260	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1	102500195	YCIQMJYMBMAHGG-MOBKVPTQSA-N	475.505	3.072	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118934128	BFZQLSPWJPPRJJ-PBMWDGOSSA-N	464.628	3.182	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1F	409359653	XIEJZHYAWGCABJ-UHFFFAOYSA-N	462.437	3.150	30	40	JGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OC)c(=O)n2-c2ccccc2)cc1	4464928	MWBZGUOTVWJDGD-LHHYLTBQSA-N	497.576	3.448	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCCC2	9284235	RUIKFGHKNCDLRR-UHFFFAOYSA-N	490.925	3.362	30	40	JGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1	9409998	BBLWRLBDDAPZEQ-UHFFFAOYSA-N	456.520	3.275	30	40	JGEB	
CCc1c(C)sc2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n(C[C@H]3CCCO3)c(=O)c12	11772890	XRDCXBTVCVYADP-IVZQSRNASA-N	460.625	3.408	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c1	18199021	YMCHKTXKJLNIOD-LFVRLGFBSA-N	477.521	3.310	30	40	JGEB	
CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nc1C	24048856	CVPQGUMRHZXXFN-OAHLLOKOSA-N	460.581	3.270	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2OC)cc1	32504892	XMIZXVFYNWZTPP-FYSZDROOSA-N	480.995	3.201	30	40	JGEB	
COc1ccc(OC)c([C@@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2CC(C)(C)N2CCOCC2)c1	48299761	PWTKCYIYDNBQQK-RPWUZVMVSA-N	465.550	3.017	30	40	JGEB	
N#Cc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1	49008882	QZXNUFVPGAJUEG-UHFFFAOYSA-N	450.911	3.347	30	40	JGEB	
COc1c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc2c(c1OC)OCO2	96335798	FDKPTVKJABCJEM-GOSISDBHSA-N	497.529	3.359	30	40	JGEB	
Oc1ccccc1/C=N\n1c(N/N=C/c2ccccc2O)nnc1N/N=C/c1ccccc1O	100923730	GPUMSPGQKHHOCM-FUKBIKJQSA-N	456.466	3.169	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1Cl	102489892	DIDCZTARXJCJRQ-JBCNATCCSA-N	474.916	3.242	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102731321	ZMPASAVHQVXWHP-NHFXJNLRSA-N	458.511	3.069	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102886493	IBAIFRTWNLPPIE-CRJQIMHWSA-N	492.572	3.163	30	40	JGEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1cccc(Cl)c1	104144993	GRZPERYMPNHTIV-JCMHNJIXSA-N	489.015	3.158	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OC	409140639	HEDWKRITMNNQFS-INIZCTEOSA-N	452.301	3.321	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	409344096	IVKJCLHELPQQLV-UHFFFAOYSA-N	496.549	3.350	30	40	JGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cccc([C@@H]3CCCN3CC#N)n2)n1	585294186	PEAXDIUGFQKERK-FQEVSTJZSA-N	472.615	3.457	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)O	1531303463	VBRZWOZVSPSCGS-FOKLQQMPSA-N	474.311	3.466	30	40	JGEB	
CSCC[C@@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1F)N1C(=O)c2ccccc2C1=O	3456526	LJYQOLXYZGZOKG-FQEVSTJZSA-N	483.521	3.033	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1OC	8858448	VEUFAVNOKKTMHN-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1	9043380	JBJFUXIVQAYCID-ZHHPLPSFSA-N	450.535	3.148	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1[C@H]1COc2ccccc2O1	9217825	LBSQADIBQRDRDM-MRXNPFEDSA-N	497.602	3.357	30	40	JGEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9357468	PBFFGNIURUXACM-RBUKOAKNSA-N	475.549	3.150	30	40	JGEB	
O=S(=O)(c1ccc(N2CCOCC2)c(/N=C/c2c(O)ccc3ccccc23)c1)N1CCOCC1	9440861	BSWFQQYSNOPCFT-NLRVBDNBSA-N	481.574	3.154	30	40	JGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1	13527887	VXPDJUFYBKDIAT-CIAFOILYSA-N	456.436	3.245	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	13810466	SJJNSXKHUFUJQA-ZHHPLPSFSA-N	499.592	3.091	30	40	JGEB	
COC(=O)/C=C1/S/C(=N\c2[nH]cnc2C(=O)Nc2ccccc2)N(Cc2ccccc2)C1=O	16956718	AHJAQTPUHPEFHK-FRHLLXQXSA-N	461.503	3.482	30	40	JGEB	
CCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	98044150	QEJRGURBLQWEOU-YPAWHYETSA-N	461.603	3.342	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(N)=O	1531303853	XJKHPJZOVDBDCG-WYMPLXKRSA-N	457.328	3.248	30	40	JGEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C1	4327838	IUMXMQSPIMHHAM-WOJBJXKFSA-N	457.534	3.333	30	40	JGEB	aggregator
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O	8706989	ORTYHEREMGYYCL-GFCCVEGCSA-N	478.983	3.003	30	40	JGEB	
N#C[C@@H](C(=O)c1nc(N2CCN(Cc3ccccc3)CC2)ncc1Cl)c1nc2ccccc2c(=O)[nH]1	12492748	DNCVPIWRNVPNPR-IBGZPJMESA-N	499.962	3.179	30	40	JGEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1cc(OC)c(Cl)cc1OC	12925500	ODLGZRPVIDDNQQ-HSZRJFAPSA-N	455.898	3.461	30	40	JGEB	
CS/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1	13028318	YWVALXCDTYWCBP-QURGRASLSA-N	481.665	3.026	30	40	JGEB	
COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)c1	13810795	ANSHOUYQJKTYGV-PPEQAPDZSA-N	471.513	3.188	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	18165252	XJPMWQWOASKCFU-COPMAWBXSA-N	473.576	3.207	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2csc3nc(-c4cccs4)cn23)CC1	24988036	YRFRQIAXZSHJBB-UHFFFAOYSA-N	497.627	3.072	30	40	JGEB	
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccs1	35349189	HKCMFAFEYGLHRG-FQEVSTJZSA-N	496.614	3.199	30	40	JGEB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#Cc4cccs4)c3)c2)CC1	95947622	HNEAXVQEFNPCAQ-UHFFFAOYSA-N	465.600	3.336	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(S(N)(=O)=O)ccc21	100874608	UJFZRQNHGINJHH-JZJYNLBNSA-N	452.355	3.040	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102554520	KELNCZFZYBXOQX-HOGKFDNTSA-N	483.517	3.345	30	40	JGEB	
CCOC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408748503	BABGZFLSRODCDT-ZBKNUEDVSA-N	453.249	3.149	30	40	JGEB	
CCOc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(=O)N1CCOCC1	409208711	CKMCQKPPQJVMFS-CFRMEGHHSA-N	461.902	3.121	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1857491	HPOVGEUYVIVCCQ-CVGPFBNFSA-N	492.528	3.029	30	40	JGEB	
COC(=O)[C@](NC(=O)c1cccc(C)c1)(Nc1c(C#N)cnn1-c1ccccc1)C(F)(F)F	12462727	UDICYRLTOUNYGA-OAQYLSRUSA-N	457.412	3.326	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32507716	VEZLXMOCRLVHOQ-FCKOFNPBSA-N	480.995	3.201	30	40	JGEB	
Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C#N)c5)nc34)n2)c1	57503182	JUUUVYITYOQLIF-UHFFFAOYSA-N	451.446	3.032	30	40	JGEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311781	LVJWPKHVNOSRPD-FVFGLXEQSA-N	471.404	3.239	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318736	OLXXKRDPYWYTBY-LNQCCUSDSA-N	466.968	3.029	30	40	JGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1O	409036300	VNTYTULOYATICV-RNHBDSLOSA-N	460.555	3.232	30	40	JGEB	
Cc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCN(C)CC3)SC2=S)cc1	2256682	GGIVTTXPSZHAQP-BKUYFWCQSA-N	493.658	3.027	30	40	JGEB	
Clc1ccccc1C[N+]1(CC#Cc2ccc(C#CCN3CCOCC3)cc2)CCOCC1	19940051	FRLPOPSGOBSONM-UHFFFAOYSA-N	450.002	3.422	30	40	JGEB	
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c1	32502141	VMOXZVJFPUIOSC-UCQKPKSFSA-N	450.535	3.494	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310070	HFIFIBHLVKRRLN-XJGHBGDUSA-N	466.968	3.272	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102883155	YVUISTOILCUTRK-IAMBOQNYSA-N	490.560	3.111	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102925969	MPXLMQZVTNGRQF-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I	408912254	QCXDOQYLCASYEQ-OQLLNIDSSA-N	490.228	3.109	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)O	1531275218	HOPCTKWRUNUJBF-LSHDLFTRSA-N	489.282	3.365	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	10127251	LZYJPYSSIAWGDH-FUHWJXTLSA-N	487.626	3.198	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)cc1	12378009	ZAPGVKXXNXATNL-HCQBFDPCSA-N	450.520	3.479	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccc(C)c1	13523950	SAYWQOBDZQLQDW-UHFFFAOYSA-N	471.608	3.421	30	40	JGEB	
COc1ccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)c(OC)c1OC	20573429	QZPZLISBWVCNPN-MOSHPQCFSA-N	454.523	3.090	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3nc(C(C)C)no3)CC2)n(Cc2ccc(F)cc2)c1C	22930906	OVMKITNMPVGRNB-UHFFFAOYSA-N	493.587	3.427	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	169693479	LMUCNWJGKZINKC-SKVLZSBVSA-N	455.507	3.370	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4788365	IHCFMTBDKISOGP-OWOPXTPDSA-N	492.912	3.051	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	8751350	VOLWAWYHGQVPCG-UHFFFAOYSA-N	471.000	3.259	30	40	JGEB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)cc1	9729148	KFBBSUORMQAPDV-SFHVURJKSA-N	451.556	3.171	30	40	JGEB	
C=CCn1c(SCC(=O)NCCCC(=O)OCC)nc2scc(-c3ccco3)c2c1=O	13135770	LOICAWNMFDSSDL-UHFFFAOYSA-N	461.565	3.456	30	40	JGEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NC4CCCCC4)CC3)nc(-c3ccco3)c2CO1	13570579	UWNDAEXTAGPGQB-UHFFFAOYSA-N	491.592	3.162	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	15229857	WIZCNUYFXIYUMS-FTFAEBDGSA-N	496.364	3.273	30	40	JGEB	
CCOC(=O)[C@@H](C#N)[C@]1(c2c(C)nn(-c3ccccc3)c2O)C(=O)N(c2ccccc2)N=C1C	100210552	BCNFXSQMEXOXFN-CJFMBICVSA-N	457.490	3.250	30	40	JGEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O	409063555	CETAEOBMASHPST-MDWZMJQESA-N	489.287	3.074	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc2c(c1)OCO2	409350199	UUNCUSXIKSFBLS-UHFFFAOYSA-N	475.457	3.309	30	40	JGEB	
Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)CC2=O)cc1	3450565	IGFFFMIHMZMBLI-GOSISDBHSA-N	468.579	3.237	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)sc2c1CCC2	9253105	MSJPUQGMNCVYOY-UHFFFAOYSA-N	455.511	3.282	30	40	JGEB	
CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N\Nc1cc(OC)c([N+](=O)[O-])cc1OC	9354915	XUJBFMGVGBKTIX-JLPGSUDCSA-N	484.465	3.019	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(CC)c2ccccc23)cc1C	9557613	KJVWNGHCXCEGTH-MHZLTWQESA-N	476.529	3.305	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)cc1	10001261	PXXAMGHIEJSTTI-UHFFFAOYSA-N	481.578	3.451	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCCN1CCOCC1	20310691	ZAFXGCXWHJPKHO-QFIPXVFZSA-N	486.952	3.355	30	40	JGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c2)c1	22899979	GDFANCVHUXIWLM-UHFFFAOYSA-N	473.529	3.408	30	40	JGEB	
O=S(=O)(c1ccccc1)N(C/C(O)=N/c1nc(CN2CCOCC2)cs1)Cc1ccccc1	23968520	VWMHYPDRGVTHJC-UHFFFAOYSA-N	486.619	3.454	30	40	JGEB	
C=CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1	223593537	HYPFUKHBZRUJTE-UHFFFAOYSA-N	468.626	3.181	30	40	JGEB	
O=[N+]([O-])c1cc(I)c(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1	408930925	DYVKMONHHQMECY-YBFXNURJSA-N	453.236	3.492	30	40	JGEB	
CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O	409193702	LJZFXQDHFWOGEX-CXUHLZMHSA-N	459.243	3.264	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	409311907	CRRHDXHQZGXSJP-CYBMUJFWSA-N	457.328	3.419	30	40	JGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])ccc1O	9140164	LZJWACDYXIPMKB-WSDLNYQXSA-N	486.462	3.254	30	40	JGEB	
N#C/C(C(=O)Nc1ccccc1Cl)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	9282713	LHCSUFRKJLIPEA-CIQFFKNSSA-N	458.930	3.089	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OC)c(OC)c2)cc1	13110982	NVTNJVZQOPGZHW-GCJKJVERSA-N	453.491	3.470	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O	16986842	CWTRIGZNYSBJKV-QWHCGFSZSA-N	495.673	3.156	30	40	JGEB	
O=S(=O)(/N=C(\O)c1ccccc1)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1	20509151	MTWSKQHDZTZEAL-UHFFFAOYSA-N	474.545	3.186	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OC	38255165	SRTADZLKCJYOGP-IQMFZBJNSA-N	466.534	3.167	30	40	JGEB	
N#CCCN(C(=O)COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1ccccc1	3343851	FCMSCVHHAWLBMQ-JOCHJYFZSA-N	457.486	3.337	30	40	JGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1C#N	8438980	ISAVDUVVYJQSKB-XKZIYDEJSA-N	493.541	3.041	30	40	JGEB	
C=CCNC(=O)[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1	8879253	IUEDRXZWCRJZAJ-HJPURHCSSA-N	453.539	3.060	30	40	JGEB	biogenic
N#CC1(NC(=O)COC(=O)c2cccnc2SCC(=O)NC2(C#N)CCCCC2)CCCCC1	10756140	SCQNZNYFACPTBG-UHFFFAOYSA-N	483.594	3.016	30	40	JGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@H]1C=C[C@H]2CC1	100181802	QSVQWKASDIVOJM-NYTQYIMUSA-N	454.118	3.448	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1	102369176	LBTXDJQTRNQZLA-MOBKVPTQSA-N	454.523	3.211	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCN(C)C	102527333	SPIHLWIPOAMLOR-ZHHPLPSFSA-N	460.534	3.173	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c(C)c1	102932525	BZRFUIDWFDNLQZ-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	104006124	IPIBHIVWANYVBW-NYSCORLISA-N	465.502	3.255	30	40	JGEB	
C=CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	408881029	LTQMYEAPTCINBI-UDWIEESQSA-N	486.331	3.485	30	40	JGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C	605698885	RDTYFNDRVBLKAX-YSDNHSIYSA-N	488.577	3.494	30	40	JGEB	
CCCCN1C(=O)/C(=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\C)c2ccccc21	3245418	SSSUYPYJTRXYOR-MDOOIDPNSA-N	461.547	3.477	30	40	JGEB	
COc1ccc(Br)cc1[C@@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O	3646246	QHZZMEBTWXSYDC-OAHLLOKOSA-N	466.291	3.010	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	9045195	CLLUWXKGLOEXPU-NRFANRHFSA-N	463.494	3.081	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1	13163319	PVIRMBCWTIHDAR-QFIPXVFZSA-N	481.574	3.094	30	40	JGEB	
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)C1	14162792	XFRYPKXPEJXPNU-IBGZPJMESA-N	466.607	3.392	30	40	JGEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	16955955	WVFNIYRPVXJFKC-VSDHBIACSA-N	469.457	3.466	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147614	HIUFFCNCYJMNEO-MHZLTWQESA-N	461.562	3.436	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	30865223	GRGGMBAKXOADND-OAQYLSRUSA-N	469.607	3.216	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	34857048	WSKWSQUJRUZILU-APWZRJJASA-N	457.600	3.190	30	40	JGEB	
C=CCN(C(=O)[C@@H]1CCCN(C(=O)CC)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	95953174	NHILQBNTDPTJAI-QGZVFWFLSA-N	461.609	3.381	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102705383	CGYKFHODXRHXJK-ZHHPLPSFSA-N	480.561	3.156	30	40	JGEB	
O=C(O)c1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1	409340757	AUXWYGXEXQSMPL-UHFFFAOYSA-N	460.402	3.170	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN(C)C)c1	9043070	VMQYILFEJFRERR-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	9046128	LNZVYQGOFNMCPY-OAQYLSRUSA-N	498.536	3.246	30	40	JGEB	
CCN(CC)c1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(O)c1	12555800	NSNRSXQUYFOVAF-HYARGMPZSA-N	463.629	3.118	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC(C)C)c2)c(O)c1	20309552	DJUUOQLXUAQBPJ-DEOSSOPVSA-N	496.560	3.099	30	40	JGEB	
C=CCNC(=O)CN1CCN(Cn2nc(-c3ccccc3)n(-c3cccc(C)c3)c2=S)CC1	22924426	JIJKJYFSLZNQFU-UHFFFAOYSA-N	462.623	3.256	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33705616	ZLLGKGAUQPMEBY-CYBMUJFWSA-N	458.569	3.151	30	40	JGEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)cc1	94156259	DZKJXFBEADFEDH-UCQKPKSFSA-N	450.535	3.494	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1	102515497	RABAISPRACZYMV-OBVHCKHUSA-N	450.514	3.464	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1	102717741	FNWUYSPFASYFPY-AYWGPLOBSA-N	458.470	3.483	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	102728554	JYJNXQGSDDPBCP-HOGKFDNTSA-N	484.549	3.013	30	40	JGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	1531385400	WWWNOFVCOUDFNJ-DHRITJCHSA-N	474.429	3.326	30	40	JGEB	
C=CCn1c(SCC(=O)NCc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCC3	3267121	WPKYOQRMAPJEIO-UHFFFAOYSA-N	469.588	3.328	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCCN1CCOCC1	20310695	ZAFXGCXWHJPKHO-JOCHJYFZSA-N	486.952	3.355	30	40	JGEB	
N#Cc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)cc1	35424666	CVHBHGHIEBXCMQ-NRFANRHFSA-N	457.538	3.042	30	40	JGEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1C	102520827	PXZXSMVIKCNENO-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920137	KUNJMJRQMUHPGF-KRUMMXJUSA-N	485.544	3.396	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	409322421	WYBNPQWCEJKEBR-UHFFFAOYSA-N	487.354	3.257	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)c1	8692385	DCOYJAHNTIMGED-UHFFFAOYSA-N	478.983	3.107	30	40	JGEB	aggregator
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8893388	GSTJDCZIGKAMJT-HSZRJFAPSA-N	493.516	3.070	30	40	JGEB	
CCCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3ccccc3nc21	9223012	MVQPGUHBSNTFDJ-XAYXJRQQSA-N	455.474	3.181	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1	9274139	XKSWQIDORWWUAZ-QHCPKHFHSA-N	460.534	3.329	30	40	JGEB	
CCN(CC)C(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	9540667	JEHPMFAFAUUFMY-UHFFFAOYSA-N	464.547	3.038	30	40	JGEB	
COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	12911078	MWLKNUACGIKNRP-HSZRJFAPSA-N	453.564	3.331	30	40	JGEB	
CN1C(=O)COc2ccc(C(=O)CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)[nH]3)cc21	19820831	WAGGUFHGONVCCV-UHFFFAOYSA-N	466.906	3.292	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20227867	MJJPQWDJUQGDQE-XMMPIXPASA-N	496.560	3.013	30	40	JGEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1	20310670	WTBDEXMZQPJWGV-JOCHJYFZSA-N	454.498	3.140	30	40	JGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1	102695214	DFOFVHLVWYUDBN-YDJIHCHBSA-N	487.350	3.204	30	40	JGEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	108135119	CXMVWPIIIJVRSO-DHDCSXOGSA-N	491.294	3.495	30	40	JGEB	
COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O	408929048	PMEJPZXITAZDIC-POJNRUHKSA-N	470.507	3.379	30	40	JGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H]1C=C[C@H]2CC1	409143740	HQDIGVYPWFVKJT-QEDBGAOHSA-N	470.117	3.154	30	40	JGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4c(c3)OCC(=O)N4)C(=O)[C@@]12C	604406203	ZDBJZXYLBMGGHW-UXSCPUMKSA-N	490.468	3.012	30	40	JGEB	biogenic
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	9009162	WNOATNXBBQIDMI-DEOSSOPVSA-N	479.577	3.417	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9135512	UMFMXGVNEKUIAB-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
CCOC(=O)[C@H]1SC(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)=NC1=O	12752619	VZTUMSFJDKBBQW-SFHVURJKSA-N	488.566	3.397	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	16700180	KGJXGMXOTREQKC-FVIVVMBBSA-N	490.581	3.372	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)c1	16944281	ZHMKQDUVMGQZPM-NRFANRHFSA-N	456.564	3.366	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20102710	BXRNBEMBOHXQSO-QFIPXVFZSA-N	486.952	3.268	30	40	JGEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)c1	21196673	HFABLHLTZKLNNW-QHCPKHFHSA-N	459.531	3.274	30	40	JGEB	
CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	55412849	BGLNQFGMNKPOED-HXUWFJFHSA-N	487.560	3.487	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccccc1C	96306050	XPHFRWCFIVRJBR-LAUBAEHRSA-N	459.531	3.460	30	40	JGEB	
O=C(O)c1cc(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)ccc1Cl	226856332	KJBGTHKCXUTEQY-UHFFFAOYSA-N	476.806	3.016	30	40	JGEB	
N#CCCN(C(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCO2	8881121	AZQLKNKTHLCLMA-UHFFFAOYSA-N	492.532	3.192	30	40	JGEB	
Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	23424284	MLOVXWAKACPJSM-KGENOOAVSA-N	474.520	3.016	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)ccc2O1	24146832	RYEFXAUORFLGBZ-HOYKHHGWSA-N	462.546	3.311	30	40	JGEB	
CN1/C(=C\C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)(C)c2ccccc21	32945286	DJPUHAAZZYYAOJ-MOSHPQCFSA-N	477.473	3.005	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C#N)C1	35500486	SUHQRPLRUNNERO-HNNXBMFYSA-N	493.054	3.343	30	40	JGEB	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918459	QJQTUBVOEIHWIT-FGAYRVOSSA-N	459.583	3.437	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(N)=O	1531329121	DESFNOPOLGDBDD-OBPDLJBASA-N	487.354	3.427	30	40	JGEB	
N#Cc1cc(S(=O)(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)ccc1C(F)(F)F	1660587924	BVEWORWHUPDGIY-CQSZACIVSA-N	453.490	3.463	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	9008553	OBQMSYVKASNZPM-GHNGSUTGSA-N	458.540	3.432	30	40	JGEB	
CCCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9292007	YWOLPFXLHWTDKV-BYNJWEBRSA-N	469.501	3.489	30	40	JGEB	
COc1ccc(CCNC(=O)CCc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1OC	9484436	PRQPBOQAHSYFEH-UHFFFAOYSA-N	458.518	3.270	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(CC)c2ccccc23)cc1	9556842	AEZIOASKUZPYBE-XHCCPWGMSA-N	476.529	3.363	30	40	JGEB	
C/C(=N\c1ccc(OC(F)(F)F)cc1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	12351086	KSHHZQLNPNWVCU-YDZHTSKRSA-N	460.434	3.454	30	40	JGEB	
C=CCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	14095860	RJTVQFFYVBXGAO-NRFANRHFSA-N	490.379	3.255	30	40	JGEB	
C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)C1=O	16228629	OOLMOBLGRDDWBF-QGZVFWFLSA-N	484.578	3.080	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	20309840	QVKLKMCRSHESCM-JOCHJYFZSA-N	454.498	3.059	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)Cn2c(=O)c3c(ncn3C3CCCC3)n(CCCC)c2=O)c(OC)c1	25059016	GOIDAYFUDPBMJI-OAQYLSRUSA-N	496.608	3.452	30	40	JGEB	
N#Cc1c(CCCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)nn(-c2ccc(F)cc2)c1N	25162689	KDJYOACTNKLAFX-UHFFFAOYSA-N	477.500	3.336	30	40	JGEB	
CCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1	27748965	ZJBOJEVHEWRMNB-UHFFFAOYSA-N	455.359	3.097	30	40	JGEB	
C=CCn1c(N2CCN(C(=O)c3ccc(OC(C)C)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556132	JHRDXULVABUTEV-UHFFFAOYSA-N	490.560	3.103	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	409053610	NOMDCZJNOIJPIR-ATVHPVEESA-N	453.472	3.012	30	40	JGEB	
O=C(O)COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409069048	VPYMVIAZOGRCHE-NGYBGAFCSA-N	474.065	3.424	30	40	JGEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	409226959	WPVLSOSAWZLYFR-UHFFFAOYSA-N	475.339	3.023	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H](O)c3ccc(O)cc3)C[C@H]1C)C2=O	604405211	NFHLZSGKBNUJNJ-HBVVXVMHSA-N	473.909	3.193	30	40	JGEB	biogenic
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1	2253749	JYYSAUPMTBNBFV-UETRGQPKSA-N	457.538	3.024	30	40	JGEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@]14O	4268184	BJSFYXGNTILBOB-JFJKVJLVSA-N	490.593	3.092	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	8816705	VZUNADNGIKXMDR-QHCPKHFHSA-N	466.509	3.301	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9301983	ZXUSSTJSUCFXJX-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	13110981	NVTNJVZQOPGZHW-XMSQKQJNSA-N	453.491	3.470	30	40	JGEB	
Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c(C)c1	13133094	DKJIBDPPJSFWAQ-UHFFFAOYSA-N	457.552	3.350	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	14009385	OIPGVBJYZJUTRU-WQRHYEAKSA-N	498.333	3.310	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)c(OC)c1	14252018	OVFXPSOEAXGVMH-UQBPGWFLSA-N	454.523	3.029	30	40	JGEB	
Cc1c(/C=N/c2ccc([C@H](O)CN3CCOCC3)cc2)c(O)n2c(nc3ccccc32)c1C#N	16249476	MAWVTINMMJELAZ-XZZBMYDMSA-N	455.518	3.489	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20192128	CGGWJNBOGODMOB-QHCPKHFHSA-N	464.518	3.163	30	40	JGEB	
COc1ccccc1N1CCN(C(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)CC1	35288682	WMGBPROXPDKYHP-UHFFFAOYSA-N	462.531	3.285	30	40	JGEB	
COc1ccc(-c2nnc(SC/C(O)=N/S(=O)(=O)c3ccc(OC)c(OC)c3)o2)cc1	40129835	GFKMFPYCXZBMMF-UHFFFAOYSA-N	465.509	3.200	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1OC	102856597	FJRHSJYGOQTIQS-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409280283	IXPVEEJBGVPCES-UHFFFAOYSA-N	493.520	3.497	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)c1c(C)c(CCC#N)n2ccccc12	3226018	CNALLJYCEIPOEA-UHFFFAOYSA-N	451.548	3.264	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1	10001039	ACFVLGVRUGWUQR-UHFFFAOYSA-N	467.551	3.142	30	40	JGEB	
COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cccc(C#N)c4)c3=O)n2)cc1OC	23125878	FJCXQNBYZVALJT-UHFFFAOYSA-N	457.446	3.093	30	40	JGEB	
Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)c1	31936754	DAHFSPPYLHKXBO-UDLVZQBISA-N	467.529	3.366	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	96335840	GVYXHCVXGVTVNG-AOMKIAJQSA-N	497.500	3.198	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101307422	MYCSEJFUQIDZBZ-UECIEQQWSA-N	468.959	3.332	30	40	JGEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	101760468	VYSPFKGLTCPKEB-JBCNATCCSA-N	468.506	3.323	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)[C@H]1c1ccccn1	102690556	XNBGYZWEFHINRN-HOGKFDNTSA-N	453.539	3.252	30	40	JGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293812	MJMKBZBQDMHFJO-LJQANCHMSA-N	486.642	3.500	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)c2C#N)C1	3284226	OKHAAXSKMFWNRN-WBVHZDCISA-N	451.548	3.275	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@@H](C)NC(=O)c1ccco1	9615159	XQQJHMSSBZJEGM-MRXNPFEDSA-N	451.552	3.225	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)sc2c1CCCCC2	9634383	CNZRQSGRPMDWBB-QGZVFWFLSA-N	451.548	3.419	30	40	JGEB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc2)cc1	10734953	RLFRYVXIJLFXJY-HXOBKFHXSA-N	457.552	3.396	30	40	JGEB	
COC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	14408200	VLDNRPLPSCBFIN-FDTQLSBNSA-N	466.493	3.465	30	40	JGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1nnc(-c2ccc(Br)s2)o1	19354875	GHJCJQPMBLSJEJ-UHFFFAOYSA-N	463.313	3.413	30	40	JGEB	
C=CCNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(-c4cccc(C(F)(F)F)c4)c3s2)CC1	35351272	YGHKHHHGPSAUMZ-UHFFFAOYSA-N	491.539	3.474	30	40	JGEB	
CC(=O)C1=C(O)C(=O)N(CCCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)[C@H]1c1ccccc1	36618044	QMUKZQZCNYWQAX-GOTSBHOMSA-N	474.513	3.346	30	40	JGEB	
O=S(=O)(c1ccc(Cl)cc1)N(CCO)C[C@H](O)CON=C1c2ccccc2-c2ccccc21	95117221	VLEOLHHNCJZCAP-SFHVURJKSA-N	486.977	3.134	30	40	JGEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1C	409254502	XMZJSQVAURCHQP-STZFKDTASA-N	451.548	3.433	30	40	JGEB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1	1090050	LODYUXWNAKWGAV-CLOGCQCWSA-N	451.478	3.397	30	40	JGEB	
C/N=C(\N)c1ccc(NC(=O)c2ccc(/C=C/C(=O)Nc3ccc(C(=N)NC)cc3)cc2)cc1	1692404	HQFBLIRTRNJVCH-FZSIALSZSA-N	454.534	3.471	30	40	JGEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1	2631914	GORZYHWNBIWNHY-JJIBRWJFSA-N	453.568	3.492	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC	4767408	UGLSUCKRRFVCHF-CFSSXQINSA-N	457.523	3.268	30	40	JGEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(S(N)(=O)=O)cc1	8451694	MMKMERMHSZGPBN-SRZZPIQSSA-N	458.456	3.004	30	40	JGEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8905283	BEJOVNZNXZFLQG-ZHHPLPSFSA-N	450.535	3.228	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	9045439	HZCHFABZXSFNMQ-OAQYLSRUSA-N	477.521	3.389	30	40	JGEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9557035	WWQOPCFTJZSTMP-AREMUKBSSA-N	464.518	3.221	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1C	9557607	QDVFGIBBLHJPCU-GDJIYFAZSA-N	488.540	3.448	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851616	IWOKUXFDEZXLQM-GLEDVZQVSA-N	461.565	3.041	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	35086926	ICNXWNIGUKGIMG-NRFANRHFSA-N	495.605	3.229	30	40	JGEB	
N#Cc1ccc(/C=C\C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	96557775	OSOBUJXRVBXMFG-NXVVXOECSA-N	477.524	3.285	30	40	JGEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1	101760463	DDTYHODJDNMKSC-MRJHHRETSA-N	468.506	3.323	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1	102521831	HMVAAMOTQOVJNW-MOBKVPTQSA-N	458.470	3.499	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H](O)c3ccc(O)cc3)C[C@H]1C)C2=O	604405212	NFHLZSGKBNUJNJ-STSUOBMCSA-N	473.909	3.193	30	40	JGEB	biogenic
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cnn1-c1ccccc1	8897332	LJMALZQQEYRELP-DEOSSOPVSA-N	472.545	3.091	30	40	JGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(N)=O)CC2)c1	9477340	HSRDFAVOZSLVFO-UHFFFAOYSA-N	461.971	3.059	30	40	JGEB	
CCOc1cc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)cc(Br)c1O	9492847	BZYORJOAKKJRSN-SRZZPIQSSA-N	471.377	3.425	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(Cc2ccccc2)c1C	9514073	VCZGKHHVUWXACF-UHFFFAOYSA-N	459.535	3.437	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	18199113	RFULUDOVARLGIV-LRTDBIEQSA-N	462.466	3.201	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	20175571	CFWYNVXCYPBIRV-NRFANRHFSA-N	485.537	3.162	30	40	JGEB	
O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCOCC1	20650133	GKVYDTNWLFTESV-OCKHKDLRSA-N	474.307	3.470	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1	32503950	AGAGBUSQXBFVSP-FZVFMAQTSA-N	464.996	3.188	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1C	35535151	IRQILZFDJKXHAH-UHFFFAOYSA-N	472.636	3.060	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101306956	LDUASOYSMBTQEB-NZEUXEMISA-N	450.969	3.193	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c1C	102863301	WVRRRGLWGZWMPM-PGVNHDJNSA-N	453.539	3.100	30	40	JGEB	
NNC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccc(Cl)cc1Cl	104293678	KFPLYISDELFVFF-FWWWNHOTSA-N	471.757	3.071	30	40	JGEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)CC)=C(C(=O)OCC)C1=O	409082323	SFRIIPQCLZIJSO-PTNGSMBKSA-N	464.337	3.419	30	40	JGEB	
Cn1c(=O)nc(O)c2nc(C/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc3)c(=O)[nH]c21	1616030500	BHPIRYFRDKSMPA-YSMPRRRNSA-N	455.396	3.105	30	40	JGEB	
CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1cc(OC)ccc1OC)C2=O)C(=O)O	8876413	RVHJJOUIUPKJBR-DCLIKHLBSA-N	469.490	3.314	30	40	JGEB	biogenic
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33834407	YHMWXTIQPNOAHL-RFVSGWPVSA-N	459.514	3.409	30	40	JGEB	
C=CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	36040204	QWGGBHGFMADIOT-DJDQKAOFSA-N	466.328	3.208	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102643903	WINTZLVORRSWAM-LEQIOXTRSA-N	478.545	3.170	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	102857318	RCDRZEKPDFQYNA-HOGKFDNTSA-N	454.523	3.004	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	104094068	RXOFMVHHFJMQIW-JBCNATCCSA-N	453.495	3.367	30	40	JGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118929600	HKQBMMXSLNBLTI-DAAAGMOKSA-N	494.617	3.024	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1	2059816	BKJVLZYRJLLFER-ODFZLOHPSA-N	460.555	3.363	30	40	JGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21	3637468	YAXHLBRPVOFDQL-MSUUIHNZSA-N	465.332	3.031	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	17146959	KLPDMRDLKYNIAW-QFIPXVFZSA-N	484.549	3.169	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	20595423	NEYCGFFNVFDSRL-JFJYTDJESA-N	484.593	3.335	30	40	JGEB	
C#CCOc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OCC	59104834	RSBDPPSXPPUSCU-MJBRBLHISA-N	456.305	3.234	30	40	JGEB	
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)[C@H](C)C1	59489835	GDIIWILYFHGWSA-UONOGXRCSA-N	457.512	3.172	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1Cl	102528852	GOGWNLOPNIVJCD-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102882286	WJOTXZVAHOQYIZ-NPJIAGGLSA-N	486.572	3.243	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	205692205	KLHGFLFYZHCMFM-XNTDXEJSSA-N	468.325	3.459	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409359192	WNSPQFVFMUAIAQ-OAHLLOKOSA-N	465.535	3.384	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@@H]2CCCC[C@H]2C)n(-c2ccc(F)cc2)c1=O	585145785	MHVMPBNDYGYVRJ-NPWFSTIRSA-N	491.588	3.245	30	40	JGEB	
C[C@@H](C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O	3341217	LNPCIGDAILLAGC-ZDUSSCGKSA-N	451.504	3.055	30	40	JGEB	
C=CCNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)ccc1OCC	3373449	WLLMTIJIFFCMFD-SFHVURJKSA-N	479.396	3.266	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1	8445178	LSADHLJITTUMEC-QFVBLGFASA-N	473.554	3.009	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8895691	DZIAMWLQHYARGN-JOCHJYFZSA-N	454.523	3.369	30	40	JGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9186628	ZBOLAAXHALLVTQ-ZHHPLPSFSA-N	468.525	3.368	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	11690709	HCXGSICGFQANEU-BYNJWEBRSA-N	455.518	3.305	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nc3c(C)cccn23)=C(O)C(=O)N1CCCN(C)C	12468561	ORFBBUNQFOGLNB-QFIPXVFZSA-N	462.550	3.490	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843493	WFIBEHZLKXDXGR-KHUIZHDGSA-N	487.603	3.461	30	40	JGEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)nc(-c2ccco2)c2c1CCCC2	20622392	QGRANXGFXQQWGS-UHFFFAOYSA-N	483.572	3.100	30	40	JGEB	
Cc1nc2sc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)c(C)c2c(=O)[nH]1	23327399	GOHKIMNYNXCEDG-UHFFFAOYSA-N	479.518	3.328	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634360	LJPMKSJQGGDNNP-GMDWALMLSA-N	494.422	3.120	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cccc(OC)c21	100909616	DQRCNACTCPLEIA-FCQUAONHSA-N	457.577	3.423	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1OC	102513086	HTYJWCYBRGFZCE-AYWGPLOBSA-N	490.560	3.181	30	40	JGEB	
CCOP(=O)(OCC)OC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1	255994030	PEBPIOCFTYBZMA-UHFFFAOYSA-N	465.465	3.291	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)NC1=S	408902568	KDNOQANLZAPEDD-LDADJPATSA-N	466.515	3.175	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCN(C)C3CCCC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585293686	JVHVBJWKFONSSF-SFHVURJKSA-N	482.658	3.292	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nnc12	3312490	ZZRCLNSRRHZTJX-CYBMUJFWSA-N	480.506	3.266	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	8827060	RKBVMYMZLHKPOX-HSZRJFAPSA-N	475.501	3.332	30	40	JGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9301875	WHYDFUNIFLLWQO-HOGKFDNTSA-N	468.575	3.457	30	40	JGEB	
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1	11914443	IMKUBIGRHWCFIC-HNNXBMFYSA-N	455.964	3.377	30	40	JGEB	
CC(C)n1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	13809761	MABYNUXTDAOKNS-UHFFFAOYSA-O	456.931	3.236	30	40	JGEB	
CCOC(=O)[C@@](C#N)(CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	16999898	ANTBCUXMEHZINS-DOSKNZNZSA-N	463.447	3.343	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccco1	18201342	ISGUKIXJDXKGJT-CYBMUJFWSA-N	455.496	3.008	30	40	JGEB	
C=CCN1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1	19560679	JPZADHRMFABXNL-DEOSSOPVSA-N	483.016	3.479	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20264682	YYUDRVRLZGCPRS-XMMPIXPASA-N	492.528	3.361	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	33695251	VKVWMLFDDZENDF-YIILKADPSA-N	487.574	3.325	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312684	GPODEMYBPBTXAZ-DGJSXLQFSA-N	480.995	3.201	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1	222746215	KSBJNBUNTGGRFW-KRWDZBQOSA-N	466.654	3.429	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=S	409379653	ZEMJWGKPRCFLPR-WJDWOHSUSA-N	483.409	3.074	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	20569503	UPFNEZNYTXQDJX-MJWYBRSISA-N	487.549	3.277	30	40	JGEB	
C=CCn1c(Cc2csc(NC(=O)CN3C(=O)CSc4ccccc43)n2)n[nH]c1=S	23041878	HZDGELXAMUSTFK-UHFFFAOYSA-N	458.594	3.251	30	40	JGEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCCC2	35535101	VWFHJUBYMVXNIS-UHFFFAOYSA-N	479.027	3.097	30	40	JGEB	
N#CCn1c(COC(=O)CO/N=C2\c3ccccc3[C@H]3C=CC=C[C@@H]23)nc2ccccc2c1=O	59353020	SUQLKNMEQWEKRQ-VANUXOIBSA-N	452.470	3.224	30	40	JGEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	59437010	SZYQYMCTIYCKPB-CIAFOILYSA-N	483.340	3.106	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1C	102501691	PKOANLSTNAJHGA-PGVNHDJNSA-N	453.539	3.100	30	40	JGEB	
C=CCOc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	107771214	XDZIASQAKHDRKJ-GDNBJRDFSA-N	461.268	3.486	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C	408591288	SQVOWHTYKGANQE-SBNBDEOZSA-N	460.490	3.398	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1NN=CN1[C@@H]3c1ccccc1)C2=O	604405193	MSSRGQBIMLNBCY-ZYLSRAOGSA-N	492.919	3.494	30	40	JGEB	biogenic
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)cc1	4236132	PHZGQWFOOAHLGH-GHTZIAJQSA-N	468.513	3.240	30	40	JGEB	biogenic,in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1	4786819	IZKUVSALUQSCAC-DRWCTHJISA-N	457.523	3.268	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(OC)c(OC)c2OC)cc1	9660455	IQYRHTQIKIZYQX-SZNDQCEHSA-N	463.494	3.123	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	9672862	HAONFIDOVVCLTL-JBZDTAIVSA-N	457.523	3.270	30	40	JGEB	
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21	9872091	NGPBSWZGXBKWDM-XMMPIXPASA-N	464.547	3.262	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1	20150047	NZHRHYFNTLPTOL-JOCHJYFZSA-N	454.523	3.242	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20218946	ITJUZCHWBWEGHL-DRUWVYPFSA-N	496.560	3.387	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c1C	20219701	NTXHKZVNPXYPGC-OAQYLSRUSA-N	453.539	3.257	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1C	102860705	OYIOJWBIJBZRPO-QOJBNDRUSA-N	466.494	3.028	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCN1CCOCC1	102877852	XEWPLJBEAQVDIV-JBCNATCCSA-N	456.926	3.103	30	40	JGEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC	107829241	WMCSTCIHEQSRPM-RIYZIHGNSA-N	461.268	3.278	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2277020	FLCBPPBQFCRMSA-FNGUVFISSA-N	482.583	3.043	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	8441616	KPNHESHFHRADPU-SBUREZEXSA-N	481.501	3.232	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)nnc12	9368402	MCNBPFXZVILQAM-KRWDZBQOSA-N	490.589	3.186	30	40	JGEB	
C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1C	9963661	LWAHRWQVCGPZPS-DKRLNXSXSA-N	479.986	3.248	30	40	JGEB	
Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1Cc1ccco1	12688389	VOPDIAUKRPQWHU-MDZDMXLPSA-N	478.574	3.164	30	40	JGEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc2)C1	13141950	GOXBEJICSBSORP-CALCHBBNSA-N	455.536	3.020	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	13775337	UIIGPRYTQRPVOD-VOSMRYOYSA-N	464.518	3.112	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1	18039084	BNIRDEFJSFHQLO-UHFFFAOYSA-N	483.553	3.315	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	20234195	ZTFXIBKLBBMKOE-OAQYLSRUSA-N	454.548	3.223	30	40	JGEB	
Fc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	59418320	WPMYLKNVGRCUOJ-WPWMEQJKSA-N	477.544	3.473	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3)oc12	102532629	QKFMQFWRLPGCTF-MOBKVPTQSA-N	462.502	3.195	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O	409052322	RSXYVESKXOMNRA-WQRHYEAKSA-N	484.486	3.474	30	40	JGEB	
COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409279758	IRWWXRGEPUGMNI-UHFFFAOYSA-N	473.327	3.037	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1[C@@H]1COc2ccccc2O1	9608524	XVHXASBIEBDFQM-NRFANRHFSA-N	462.531	3.471	30	40	JGEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1	11914001	WZIDIDQXWAJCKE-OAHLLOKOSA-N	454.342	3.436	30	40	JGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)CC1	20533316	RMQMVAXFMVYFBM-QRVIBDJDSA-N	454.523	3.172	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313474	MPZZBTVBDVENAD-QNWGQDPCSA-N	450.969	3.193	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	102803875	JELWBXJINPNDSI-HOGKFDNTSA-N	477.517	3.421	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	409342774	GSDYAKDXZLTTAW-UHFFFAOYSA-N	497.552	3.441	30	40	JGEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2Cc2ccccc2)n1	6198998	WIUUMLOEKNYYPM-OAHLLOKOSA-N	465.922	3.422	30	40	JGEB	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21	9263488	ZVFFPRPRACTEIX-UHFFFAOYSA-N	451.527	3.466	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OC	9334549	UYVWSSDAFAWGSY-NXLSWJSLSA-N	496.560	3.239	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4c(F)cccc4F)n(C[C@H]4CCCO4)c3nc12	11690831	FWKBZLKNLUKWQE-FLLVFQQYSA-N	475.455	3.028	30	40	JGEB	
Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)c1	13811047	PKTPIDIRNZDORO-UDHMRXHWSA-N	452.539	3.053	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	13843445	IOESPDYRWJEIEO-YQMDHOPXSA-N	477.539	3.038	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	22409786	JZVHMPHMJXRKNX-UHFFFAOYSA-N	498.586	3.210	30	40	JGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)c1	23920852	WLCWVOZTUFCPMH-KRWDZBQOSA-N	470.620	3.280	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	102563387	PHOSBOUDAQZKHJ-MOBKVPTQSA-N	451.523	3.006	30	40	JGEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc(OC)c1OCC(=O)O	9311400	QHSWYOXPLXYCON-WQRHYEAKSA-N	466.515	3.027	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1	9556840	AEZIOASKUZPYBE-PPHZAIPVSA-N	476.529	3.363	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)cc1	12683448	FDVDHXPUYNHIHC-UHFFFAOYSA-N	469.570	3.341	30	40	JGEB	
CN(C)S(=O)(=O)c1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)ccc1Br	23010917	ZCNZLHBMJGFDOS-UHFFFAOYSA-N	489.313	3.500	30	40	JGEB	
Fc1ccc(COc2cccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)c2)cc1	59418322	RTNJSHAKMRWIRT-WPWMEQJKSA-N	477.544	3.473	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C2/CC[C@@H]3C[C@@H]2CC/C3=N\NS(=O)(=O)c2ccc(C)cc2)cc1	102311041	ZGEDGGJOCNOEKM-MKLVINKGSA-N	488.635	3.482	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1	102484447	BZBACQROMZTPSF-AYWGPLOBSA-N	450.535	3.148	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102487318	WINTZLVORRSWAM-KZVIGXRYSA-N	478.545	3.170	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408532630	IPUCLYGCOOKBCS-ZDUSSCGKSA-N	450.329	3.224	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O	409324624	VBRZWOZVSPSCGS-UHFFFAOYSA-N	474.311	3.466	30	40	JGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409410258	UKTHRMXLTDVPTK-ZTNPQRHTSA-N	457.442	3.355	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	913646	MQZDXEYJKUDSMH-JOCHJYFZSA-N	484.549	3.169	30	40	JGEB	biogenic
Cc1nn(-c2ccccc2)c(COC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1C#N	10803686	QWGOTWSWBJAXND-UHFFFAOYSA-N	489.557	3.068	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3sccc3C#N)cc2)cc1	14233055	KADUNJVEZYECAO-UHFFFAOYSA-N	484.559	3.421	30	40	JGEB	
COc1ccccc1/C=N/N(CCOC(=O)c1ccccc1OC)C1=NS(=O)(=O)c2ccccc21	16228337	WGNWAHIXWHRRBH-YZSQISJMSA-N	493.541	3.346	30	40	JGEB	
CCOc1c(Br)cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC	18201147	YJDCRIMDBXSGFK-OAHLLOKOSA-N	496.317	3.398	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1OCC(=O)O	59302224	HYDKUGAECNMVBN-YBFXNURJSA-N	496.541	3.117	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc3c(c2)OCO3)c1	85412674	QSAKUWAVIOLKJW-JOCHJYFZSA-N	461.474	3.289	30	40	JGEB	
CC(C)Cc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	95346264	ZSTGOKONIAVLHO-UHFFFAOYSA-N	465.598	3.034	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307318	FHYUFRFEGBAUFK-NZEUXEMISA-N	466.968	3.029	30	40	JGEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408770442	XPHDTGXWMHQUQB-LUDQZLGDSA-N	496.610	3.433	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC(c3ccccc3)=C2C(=O)OCC)c2ccccc21	4166283	DTWBXDQHRWSTNH-HHHXNRCGSA-N	474.513	3.195	30	40	JGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c1	6244710	BYNQBCHOXZDZRI-MFKUBSTISA-N	491.556	3.489	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557246	ADXXYUMJXRCRDL-RKOGDMNLSA-N	476.529	3.146	30	40	JGEB	
N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1	9716312	FEHPBJARNGCDJP-UHFFFAOYSA-N	461.543	3.137	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11851640	QOYIOIRHQXXIPV-DVCONVQISA-N	481.983	3.386	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1	13127276	URIMHICMOGQZMJ-QFIPXVFZSA-N	462.550	3.490	30	40	JGEB	
N#Cc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1	72328308	ARNDBVKJQSTTBU-UHFFFAOYSA-N	460.471	3.369	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1Cl	102865655	NXQCOVKRNVHXED-LFVOPCPISA-N	462.955	3.164	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1Cl	102931600	BOCWYTQMISDNKD-YDJIHCHBSA-N	460.914	3.086	30	40	JGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	409280939	CGCZVCMBODYJHD-UHFFFAOYSA-N	457.328	3.203	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	409312326	KLZXSEQJDXIWDU-UHFFFAOYSA-N	487.354	3.257	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(N)=O	1531264840	KLZXSEQJDXIWDU-BRJLIKDPSA-N	487.354	3.257	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)nc2sc3c(c2c1=O)CCC3	2888956	BDUNXQZLGKGJIY-INIZCTEOSA-N	469.588	3.037	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3C(=O)O)nnc12	9285318	VFQQKYGRPAVTAB-UHFFFAOYSA-N	469.910	3.313	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(OC)c1	13734219	JAUJBQLSSJOLAJ-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1	18039090	LYSUNQOCUNXFDZ-UHFFFAOYSA-N	454.577	3.024	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100918759	LYOWQIKNJFPZGW-JQBIEYAESA-N	461.540	3.338	30	40	JGEB	
C#CCN(Cc1cs/c(=N/c2cccc(Cl)c2)n1CCCOC)[C@H]1CCS(=O)(=O)C1	101025873	XVHVHAMVYMXAMI-KFGJJWJMSA-N	468.044	3.094	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304822	CXGHTKMJWJWODN-HFXWAVGVSA-N	474.560	3.335	30	40	JGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101317032	PLWRLLZYVSXLFE-VCFAFQNUSA-N	458.605	3.492	30	40	JGEB	
C=CCn1c(=O)/c(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)s/c1=C(/C#N)C(=O)N1CCCC1	2649987	AUIYBMMQWASSKR-QSOFFMSNSA-N	493.032	3.282	30	40	JGEB	
CC(C)C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8791174	WRWMJFYJBDRZIL-INLLTYMYSA-N	453.447	3.026	30	40	JGEB	biogenic
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1	8835971	VQDKJACQEPDGPI-SELCWUDQSA-N	477.380	3.265	30	40	JGEB	
COc1cc(CC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc(OC)c1OC	12476016	OHPSFLXXSIVVKW-UHFFFAOYSA-N	475.567	3.144	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13029605	WLALXNUYMGFDGY-BYNJWEBRSA-N	455.518	3.305	30	40	JGEB	
COc1cc2c(cc1/C=C1/S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	20030282	XYQPVLFYJWVXRH-PJCBNKFBSA-N	453.520	3.494	30	40	JGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	20085998	GPOSEZUGPBIBGT-QKFKETGDSA-N	478.505	3.434	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	33834226	OMOVMRSKTGXQRV-YIILKADPSA-N	457.523	3.270	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1	102492819	KQLORYOUOVSSNT-HOGKFDNTSA-N	450.466	3.326	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(N(C)C)cc1	102573199	XGPAXIKUTOVSMX-HOGKFDNTSA-N	466.538	3.424	30	40	JGEB	
CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(N)=O)c(Br)c2)C2=C1CCCC2=O	409223748	ITQPQKRFOTYJFH-UHFFFAOYSA-N	459.340	3.356	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409351741	YSVWWRUYYFQJDD-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	409405438	HBWDWXMOICNXGV-SNHGZMDHSA-N	462.418	3.223	30	40	JGEB	
CCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	504574838	DALKLAYLIPSCQL-SJTXVSOASA-N	472.578	3.335	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2364401	WCJAZASVYGUOJY-LJJBLSSYSA-N	492.528	3.029	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	8779816	VHMXQRICYYDIKB-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1Cl	8895858	SHCLNNKBMZDBEX-MRJHHRETSA-N	474.941	3.394	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1[C@@H]1COc2ccccc2O1	8898476	HSSRQFXCRSGIHM-FQEVSTJZSA-N	466.519	3.479	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1F	9065581	GHSJMBZNSIBOPG-OBVHCKHUSA-N	471.529	3.321	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C(Nc3ccccc3)C(=O)c3ccccc3C2=O)cc1	9086974	BDQXBISSYIQMDH-UHFFFAOYSA-N	461.499	3.326	30	40	JGEB	
C=CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C	9790295	DRNRWJWPXHOYPK-GOSISDBHSA-N	472.592	3.345	30	40	JGEB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(Cl)cc2)N2NN=NC2=N1	10232342	RKHRFVFXUJJOQF-SFHVURJKSA-N	455.858	3.265	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)c1	20193170	QIOUYCFQAAAVKC-JOCHJYFZSA-N	452.507	3.344	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	35898307	NIKGDTUCQBHUSZ-RQPRICHHSA-N	457.523	3.356	30	40	JGEB	
CCc1c(/C(O)=N/c2nc(C(=O)NCc3ccccc3)n[nH]2)cnn1-c1ccc([N+](=O)[O-])cc1	40157182	WHUOIDGTEFCGSA-UHFFFAOYSA-N	460.454	3.027	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301528	BUFPGMWDIAWMST-MQKPDVAZSA-N	487.647	3.386	30	40	JGEB	
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409343190	CZIHKJAVLBAUMA-SNVBAGLBSA-N	480.702	3.341	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	2237164	ZVWKMQXZFXDTCQ-QNBMEJFVSA-N	460.625	3.036	30	40	JGEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1[N+](=O)[O-])OCO2	6143602	BLHWVKKJYTWOHT-CYBMUJFWSA-N	456.480	3.329	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc(OC)ccc2OC)cc1	6499275	PVDAWCNWKZRJRK-PGRDOPGGSA-N	453.491	3.470	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c1	13810900	ZYGCQKNEUSLZGW-QSGNISDGSA-N	481.577	3.288	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(S(=O)(=O)c3ccccc3F)CC2)sc2c1CCCCC2	23882143	QZCNBVWJOVYIKX-UHFFFAOYSA-N	490.626	3.363	30	40	JGEB	
C=CCn1c(N2CCN(C(=O)Nc3ccccc3C)CC2)nc2cc3c(cc2c1=O)OCCO3	28556092	NBIVPPDQAVHNHP-UHFFFAOYSA-N	461.522	3.016	30	40	JGEB	
C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)[C@H]1C	253563014	DYEWIURUKITHER-KBPBESRZSA-N	457.512	3.172	30	40	JGEB	
CN1C(=O)c2ccc(C(=O)N3C[C@H]4[C@H](C3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)cc2C1=O	1134621328	RQRMZQPRIRSKQU-QWRGUYRKSA-N	456.289	3.155	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(OC)c1	1531297871	WYBNPQWCEJKEBR-BRJLIKDPSA-N	487.354	3.257	30	40	JGEB	
Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)[C@](O)(c3cccnc3F)C2(F)F)cc1	2362804696	IHZNNZWWBSMUDL-KKSFZXQISA-N	488.484	3.334	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)c2C#N)C1	3284227	OKHAAXSKMFWNRN-DOTOQJQBSA-N	451.548	3.275	30	40	JGEB	
N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COc3ccccc3)C2)c1	4260274	MKFMJJUGFVBVHU-VQTJNVASSA-N	483.528	3.389	30	40	JGEB	biogenic,in-vitro
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	9333921	JXGQSSFLBWLUOA-HXUWFJFHSA-N	457.502	3.087	30	40	JGEB	
N#Cc1ccsc1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O	9338302	PNCYJCYVDOFNJN-UHFFFAOYSA-N	474.546	3.095	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCCO4)nnc12	12427238	CBQRXPWUDKCPQD-UHFFFAOYSA-N	463.519	3.122	30	40	JGEB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	15904536	OZOLBMOKCFQARB-SFHVURJKSA-N	492.623	3.021	30	40	JGEB	
CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)ccc1O	17206349	VVVJKHZHTVDGFY-OEAKJJBVSA-N	488.591	3.381	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	20190697	VKVWMLFDDZENDF-JBZDTAIVSA-N	487.574	3.325	30	40	JGEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)c1	21196679	HFABLHLTZKLNNW-HSZRJFAPSA-N	459.531	3.274	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102708012	JLLGQYZXHSCVEB-ZHHPLPSFSA-N	468.550	3.474	30	40	JGEB	
COc1ccc(/C(=N/NC(=S)NN)[C@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	104293646	FAEGECRBIMIFGK-ZPAMPCDESA-N	476.558	3.232	30	40	JGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccccc1I	408533574	KEAHZFOAEZDNBJ-SNVBAGLBSA-N	451.195	3.032	30	40	JGEB	
Cc1ccc(C)c(NC(=O)/C(C#N)=c2\s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)c1	6148111	OANVAUAFKZTWRA-SNDIROMISA-N	452.539	3.053	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	9007501	MDAHUTJIQQVVKZ-IAMBOQNYSA-N	462.550	3.333	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	12759356	NSQQTPJUHIZAPB-QFIPXVFZSA-N	486.952	3.268	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1ccc(OC)cc1	12807700	OHCSOJOYVGXUFG-UHFFFAOYSA-N	493.633	3.455	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	13843448	IOESPDYRWJEIEO-GOTYSUTNSA-N	477.539	3.038	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)n(Cc2ccc(F)cc2)c1C	21738377	OIXRKXMOCGRUMP-UHFFFAOYSA-N	483.521	3.363	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1	22748792	BWSOHOHCXRIRHI-FVIVVMBBSA-N	490.581	3.372	30	40	JGEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C)c(/N=C4\N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1	67240878	DAHDDIMTSLHTOL-GMAHTHKFSA-N	498.674	3.064	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Br)cc1	100885248	XYVKHSJRPUFYAB-FTFAEBDGSA-N	451.367	3.364	30	40	JGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C#N)cc1	100914951	JLPTWWKOPZQQFF-PWRODBHTSA-N	459.433	3.386	30	40	JGEB	
C=CCn1c(O)c([C@H](c2ccc(C)cc2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c(=O)[nH]c1=S	101031190	XBPQJPPNVVVWTO-CQSZACIVSA-N	470.576	3.397	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl	102528609	HAQLCKIRFCUBLW-JBCNATCCSA-N	474.916	3.242	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102729256	DSLBRDXPUQCPAH-LFVOPCPISA-N	453.520	3.474	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918550	SIRRXTGEADRPMY-QRIANMQESA-N	495.664	3.471	30	40	JGEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC(=O)Nc2ccc(F)cc2)c1	409355426	CTJRRFNYEYWROQ-UHFFFAOYSA-N	475.480	3.207	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	8838014	XEOCJRBDMGYODJ-MOBKVPTQSA-N	480.517	3.442	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859939	HBWUKSBFPCFWOX-HSZRJFAPSA-N	466.534	3.453	30	40	JGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1	8871169	AUSBWWPJNASMSR-FQEVSTJZSA-N	455.971	3.464	30	40	JGEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	8995954	MSTDRGXSMHFEBD-AMCKHAKVSA-N	466.493	3.379	30	40	JGEB	biogenic
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9009214	APSNTQWURXTOMF-QFIPXVFZSA-N	461.474	3.029	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)c1OC	9045650	HHLNRYKKRHPPIF-JBCNATCCSA-N	480.517	3.442	30	40	JGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NN2C(=O)N[C@@](C)(CC)C2=O)c1	12914722	MDOHWTVDNFRJLS-QFIPXVFZSA-N	490.969	3.087	30	40	JGEB	
Cc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)CC1	13041086	BVPSKZCXLVHIHR-UHFFFAOYSA-N	483.638	3.007	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2Cc2ccc(OC)cc2)cc1	13424338	RLPAJCFGKGZOMZ-APPAOHSRSA-N	455.536	3.140	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503762	IBRQRUIHGNESQG-PFXHXHRVSA-N	464.996	3.188	30	40	JGEB	
O=C(C[n+]1nn(/N=C/c2ccc(F)cc2)c(O)c1C(=O)NCc1ccccc1)c1ccc(Cl)cc1	33436108	NNUIXVXYEACDSK-WKULSOCRSA-O	492.918	3.364	30	40	JGEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	89913989	QVRBZYOPGWVVCP-UHFFFAOYSA-N	473.580	3.187	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(C)c21	100910149	QZGPCDDNFKKJBH-WVSWMXMHSA-N	483.615	3.183	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102863389	AAMQJDAEJRRISY-HOGKFDNTSA-N	463.465	3.305	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	4787387	UPFNEZNYTXQDJX-CFSSXQINSA-N	487.549	3.277	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	8826997	HNAYALCOQWDSAF-QFIPXVFZSA-N	478.524	3.001	30	40	JGEB	
C[C@@]12C(=O)N(/N=C/c3cc(Br)ccc3O)CC(=O)N1CCc1c2[nH]c2ccccc12	12661802	RMIOLDQXUWXCFY-IBYPTGSDSA-N	467.323	3.112	30	40	JGEB	biogenic
C=CCn1c(SCc2nn3c(=O)cc(C)nc3s2)nnc1[C@H]1COc2ccccc2O1	12748650	DQTUXTPVDNOGAF-OAHLLOKOSA-N	454.537	3.042	30	40	JGEB	
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc1	13768791	SIWQDJJTMBLJIU-CJFDVPSFSA-N	483.528	3.148	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20263245	RCPJKDXZOWSTMQ-QFIPXVFZSA-N	452.507	3.145	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@]12C(=O)N(C)c1ccccc12	24147791	VUJUNZPFOUJWBV-DEOSSOPVSA-N	498.377	3.110	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503688	RCYBXFOLLULJNG-UGJKGHESSA-N	450.969	3.016	30	40	JGEB	
N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)cc1	72321403	UAQUSPLSYJQRLL-ILBGXUMGSA-N	459.477	3.411	30	40	JGEB	biogenic,in-vitro
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1	102492811	KQLORYOUOVSSNT-MOBKVPTQSA-N	450.466	3.326	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1	102657461	INFAYCORMQGNAC-LFVOPCPISA-N	478.482	3.327	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(O)c(OC)c1	102886851	BFGYGFRSNIACPW-NXLSWJSLSA-N	496.560	3.326	30	40	JGEB	
CC(=O)Nc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408741863	ODYMXWYNBRWXEE-PPAWOMOGSA-N	459.325	3.174	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(C)cc1	408832783	JBOLMBSWWWQMIT-QFVBLGFASA-N	473.554	3.009	30	40	JGEB	
COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O	409001744	RAXGLCAOLAAIBA-WQRHYEAKSA-N	471.307	3.190	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S	2263402	CNWFFPMYISDOOV-XIDKLXSXSA-N	464.572	3.227	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCn1ccnc1	9312625	FUWDHGUTKLFIAW-QHCPKHFHSA-N	475.501	3.332	30	40	JGEB	
C=CCNC(=O)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1	9634690	XICCWDFZSVHTLW-UHFFFAOYSA-N	473.411	3.122	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cc(OC)ccc2OC)c([N+](=O)[O-])c1	12604846	YVLGRBAKCHJTAZ-KGENOOAVSA-N	450.517	3.479	30	40	JGEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c1	13130894	DYQSXSDUAYCXDN-UHFFFAOYSA-N	466.544	3.189	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1	16734858	FSVYNHNJRVGBTR-QFIPXVFZSA-N	464.518	3.178	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(F)c1	102487266	IIDXKYBGINNVFX-PGVNHDJNSA-N	471.529	3.321	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1OC	102504159	MRBYJLVCGDEZFY-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCCC1	102963095	PEMTXHRUFQWUEI-QRSJFEQASA-N	495.551	3.243	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)s1	225825553	QIUJKDNXGUPDLU-UHFFFAOYSA-N	452.627	3.305	30	40	JGEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)cc1	2253476	BINPOZXXJFWANR-OKCVXOCRSA-N	465.517	3.425	30	40	JGEB	
CN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9160887	ZISGHRIVKVOBMH-YHAMSUFESA-N	458.470	3.321	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]23)cc1OC	9286680	ODXRMYXJGOGYEL-YLJAHXGGSA-N	473.610	3.415	30	40	JGEB	
COC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCCC2	9509876	QOKXCAGORAZEFG-UHFFFAOYSA-N	469.519	3.451	30	40	JGEB	
O=C(CNc1cccc(C#Cc2cccs2)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	24984610	HQXCKDXNQPHYCG-UHFFFAOYSA-N	481.599	3.219	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	35880480	MDYWTHSTWBMXGU-YIILKADPSA-N	457.523	3.270	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	35898319	NLTZKKWSLMIBDE-RQPRICHHSA-N	487.549	3.364	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccccc3Cl)n2Cc2ccccc2Cl)n(C)c1=O	62825030	JTVOZDQLMOLIFT-MYKKPKGFSA-N	457.321	3.235	30	40	JGEB	
C=CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21	101094294	IHSOQNBJNPTNRD-OXBTWTFQSA-N	493.632	3.248	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	102874714	UMQPHUIDFWZNKS-OBVHCKHUSA-N	477.521	3.233	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C	102928881	KIFPRDRNQVBSAS-IAMBOQNYSA-N	475.501	3.444	30	40	JGEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O)c1cccnc1	8824298	ZUIIRSWGGWMZNK-LPYMAVHISA-N	455.452	3.325	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1	9008378	DFYCAJRZKQIZOY-IBGZPJMESA-N	454.529	3.487	30	40	JGEB	
O=C(NCCC/C(=N/O)c1ccccc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br	12769011	BIHAKPNJADKDMQ-NMWGTECJSA-N	480.384	3.278	30	40	JGEB	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	17197224	KBDSLGBFQAGHBE-AAIISTEXSA-N	470.518	3.137	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20218905	YUUHGOOEBBHKMI-LAUDKDLHSA-N	496.560	3.387	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1	20266619	ZMIONJAYORFYPO-HSZRJFAPSA-N	466.534	3.387	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c(OC)c1	102750877	KDWXUAYUTRFDOF-YDJIHCHBSA-N	453.520	3.474	30	40	JGEB	
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@]23C=C(C(C)=O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1CC3	104073729	MKWCGNQXTDICNG-XUICTWPCSA-N	460.567	3.496	30	40	JGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(CC#N)c4ccccc34)c2=O)=N1	409031058	GFDNNSFRINFBDX-NLZIUFDSSA-N	482.565	3.277	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4786910	OTXOXUMYXPLRDN-PDXHDDNESA-N	471.550	3.278	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	9007716	OCBNOSKOTVYDNF-NPJIAGGLSA-N	492.572	3.404	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	13041525	QEVSHPPIKOTDGK-GFGLJSBJSA-N	481.393	3.373	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	17160706	WHZBPDIUVNFPGR-QFIPXVFZSA-N	454.498	3.053	30	40	JGEB	
CN(C)c1ccc(/C=c2\s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1	27642180	CAHBLORCMBOPEO-UCWFAJGKSA-N	466.566	3.107	30	40	JGEB	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1O	100062283	WNPWLEJKNGLXTA-CNPYVQQSSA-N	461.341	3.468	30	40	JGEB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3	169649006	DYQKBALSPZQWQD-FWEFFTEASA-N	484.545	3.417	30	40	JGEB	biogenic,in-vitro
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OC	408726871	CQOWSODJFOVNEO-BSPITIOCSA-N	492.313	3.230	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409410082	YPJBOHRAZNKVPP-HZVDNRATSA-N	462.418	3.223	30	40	JGEB	
C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2cc(C(=O)O)ccc2c1=O	2626650	ZKOJURHDSKJXJC-UHFFFAOYSA-N	455.448	3.348	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c2C#N)C1	3376370	ZPVFWMYIXXBYOG-OAHLLOKOSA-N	487.603	3.325	30	40	JGEB	
N#Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1	9847282	CERISSXMSYWWFP-UHFFFAOYSA-N	492.557	3.422	30	40	JGEB	
C[C@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2	12640502	TVFGXOZKZLWVIV-INIZCTEOSA-N	488.635	3.349	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@H]1COc2ccccc2O1	12750715	UOEMKNOOWBUUHM-IFXJQAMLSA-N	465.535	3.195	30	40	JGEB	
C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1ccc(C#N)cc1	14094408	XDMATXPDXFVBTL-OAHLLOKOSA-N	466.519	3.223	30	40	JGEB	
O=C(c1ccccc1)c1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(=S)Nc2ccccc2)cc1	16476981	OJPGGJCDLGVHLJ-UHFFFAOYSA-O	460.564	3.265	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc([N+](=O)[O-])cc1	20219232	IELONGKFPSUDNB-QFIPXVFZSA-N	477.521	3.471	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20264906	LBTVEPKWQNFGLU-QFIPXVFZSA-N	454.523	3.369	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)o1	20308662	UJABQQCBFHZNMO-QFIPXVFZSA-N	472.513	3.425	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	102527759	BKBJASPWBAHHTA-AYWGPLOBSA-N	495.532	3.056	30	40	JGEB	
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c(OC)c1	409166638	DKVOWLFERVTZSU-MDIFQPDJSA-N	467.547	3.410	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409345816	LOJWCGSVIJUIPT-UHFFFAOYSA-N	490.428	3.209	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC(C)=O	409409397	VACWJMYYGBUMFM-TXFQPVFDSA-N	467.703	3.177	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1OC	9123719	IRIJCSWOFMQUSP-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)n1	9980131	UPDFZSOBSDDIRF-SFHVURJKSA-N	451.504	3.414	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2CCCc2ccccc2)n(C)c1=O	12551652	WPPGSQCYYVYLKI-MFKUBSTISA-N	450.930	3.166	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	20357670	CPNMVSAVQZTVHB-QFIPXVFZSA-N	452.507	3.106	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nn[nH]n3)C[C@H]1C)C2=O	604404647	PWFLALVIKWXRTL-BGJPBQGDSA-N	481.896	3.456	30	40	JGEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1F	9239877	GHSJMBZNSIBOPG-PGVNHDJNSA-N	471.529	3.321	30	40	JGEB	
CCOc1ccc(/N=C2\SCCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	9441310	TYJYKNFPRNZRHJ-VHXPQNKSSA-N	489.619	3.373	30	40	JGEB	
C=CCn1c(SCC(=O)NCCCN2CCCC2=O)nc2sc3c(c2c1=O)CCCCC3	9491861	PNLHAXYTWBTTKK-UHFFFAOYSA-N	474.652	3.134	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556802	FOPKQUUKZXRKQM-HFJWLAOPSA-N	462.477	3.270	30	40	JGEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cs1	9635562	DHUAHHQGXXEKKM-UHFFFAOYSA-N	470.473	3.392	30	40	JGEB	
N#Cc1ccccc1CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	12541979	HNSZQCLIXUXGPN-UHFFFAOYSA-N	499.570	3.462	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1	22748795	BWSOHOHCXRIRHI-FOOJEKODSA-N	490.581	3.372	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	70700277	ZORLAUXHJZVUJM-PWAYLVSMSA-N	458.555	3.290	30	40	JGEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]12C	77285858	IRHGAALQXFDXBJ-VHDCPBDGSA-N	492.996	3.259	30	40	JGEB	in-vitro
CCO[C@H]1C(=O)NC2=C(C1=O)[C@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2	100351083	KEHPFDMFFATBEF-MGPUTAFESA-N	482.286	3.395	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1	102502688	OOWRDZAKYPFMJG-NXLSWJSLSA-N	490.560	3.181	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	102559185	UPFNEZNYTXQDJX-YHJVDBJQSA-N	487.549	3.277	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1	102657465	INFAYCORMQGNAC-WOOAAIBNSA-N	478.482	3.327	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1	102799138	QPSHCXMZUUFFOF-YDJIHCHBSA-N	492.981	3.049	30	40	JGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1	408703624	UVIPPUSUOYKPCF-UHFFFAOYSA-N	471.579	3.284	30	40	JGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1O	408753989	CXAQTWVATCJUQF-VCHYOVAHSA-N	460.293	3.016	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)NC1=S	408902049	DYGMMDCYMLLBJM-XNTDXEJSSA-N	454.420	3.108	30	40	JGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O	408919624	ZIRPKOUXAYQYEK-NTEUORMPSA-N	454.298	3.069	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)O	409286930	XMZIMCGMKOAKSB-GFCCVEGCSA-N	473.327	3.268	30	40	JGEB	
CCOC(=O)[C@@H](C#N)C(c1cc(Br)cc(Br)c1O)[C@H](C#N)C(=O)OCC	6547524	WGQYGTKKJRKZCG-RYUDHWBXSA-N	488.132	3.407	30	40	JGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1	8818905	MMMPRQSWTUTKLE-QDBKMMTNSA-N	467.550	3.439	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	9327448	MYXCEBCMHHBQMH-LGMDPLHJSA-N	466.592	3.089	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc1OC	18200829	ZCYFGGNNNOGVMJ-ZHRRBRCNSA-N	488.544	3.105	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32501575	XCYNEGNMODDMNF-YVQFLURJSA-N	466.987	3.361	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313426	UTBUZTPTUSCHSW-UGJKGHESSA-N	466.968	3.029	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	217339321	BKULYGKWNYMZML-NEOFNSQDSA-N	490.597	3.117	30	40	JGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	408835233	YAIQOWZMWFLLPY-RNHBDSLOSA-N	492.984	3.464	30	40	JGEB	
CCOC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409363999	VXUSDCHRRNHKGP-UHFFFAOYSA-N	460.490	3.334	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1	8902711	CMFKQNUZMOXQBI-WOOAAIBNSA-N	475.339	3.186	30	40	JGEB	
CN(Cc1ccccc1N1CCCC1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	9206714	MCTZHBZEFYIPRG-UHFFFAOYSA-N	466.607	3.218	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccccc5)s4)c3nc12	16742329	WXLDHKCPZMLELO-UHFFFAOYSA-N	458.528	3.323	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20227863	MJJPQWDJUQGDQE-DEOSSOPVSA-N	496.560	3.013	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33516747	MOBPAVKTGYWPBJ-HXUWFJFHSA-N	495.605	3.284	30	40	JGEB	
O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccccc2)CC1	100428854	FWYPLYBHUZQYGL-UHFFFAOYSA-N	464.541	3.165	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1	102879628	GARBOXKLTVTNLT-MOBKVPTQSA-N	486.590	3.175	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)oc12	102931744	DKOQVLTYSGNXHJ-HOGKFDNTSA-N	480.492	3.334	30	40	JGEB	
N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O	409143274	MOAZTHPSYMKRQL-FYJGNVAPSA-N	463.515	3.032	30	40	JGEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409292758	VEBFCXFLVIYJFM-LLVKDONJSA-N	489.282	3.198	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1	409351687	YEZOFKMDWGGCTI-UHFFFAOYSA-N	475.457	3.279	30	40	JGEB	
Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2c1C	9513590	QFVDVNKPEBXFJX-UHFFFAOYSA-N	496.662	3.287	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634731	CLIMUEXSSAMONL-RNEAELQVSA-N	494.422	3.120	30	40	JGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639568	IAQQLBBZFVCEJY-QJGXAYKQSA-N	478.377	3.083	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	102369214	UMCCKVVDBABTBQ-MRJHHRETSA-N	456.564	3.289	30	40	JGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102524664	MVORQRAEJQGBNO-HOGKFDNTSA-N	465.506	3.047	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)c1OC	102535208	PTABZDRHFCJEQH-IAMBOQNYSA-N	478.549	3.033	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1	102867929	NPMLZGSIZGMAFI-ZHHPLPSFSA-N	486.480	3.261	30	40	JGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)cc1	408960151	CNOONQGXBXIXLS-HMAPJEAMSA-N	476.558	3.400	30	40	JGEB	
COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804384	ZSSOMPVWDZRFMK-QTCOBDOFSA-N	460.486	3.384	30	40	JGEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(N2CCOCC2)n1-c1ccccc1C	12634761	GFFIOEYHYFMSAI-UHFFFAOYSA-N	484.607	3.397	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	13550815	KCFJLEXFCSZRMS-OAQYLSRUSA-N	454.523	3.242	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1OC	13568673	YBHOOQNQKPTCKR-ZBFHGGJFSA-N	451.475	3.445	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1	13879930	JWWJAMUOUDGKDR-KAMJJXHCSA-N	455.492	3.152	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	17058272	NDDVMCCCTGYZGN-QHCPKHFHSA-N	450.535	3.384	30	40	JGEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1O	18199001	JNNVPOVJMMIKHR-FPTDNZKUSA-N	463.494	3.007	30	40	JGEB	
CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)Nc1ccc(C#N)cc1	22013489	MUCQULIDZJXHQE-SFHVURJKSA-N	484.361	3.350	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318440	KCCPDNCDIBJZRM-YMYHBSLRSA-N	464.996	3.188	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C	102175658	YMCNPAACMCRLBL-SBXHHDGASA-N	479.577	3.179	30	40	JGEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	102704949	KMNKUFPYOBCYAJ-XJGHBGDUSA-N	466.968	3.272	30	40	JGEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC	409057056	TUJPBJNNUMGGKE-ZHZULCJRSA-N	480.542	3.254	30	40	JGEB	
C#CCOc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC	4048035	HPGBHNYTLPBHMH-DJKKODMXSA-N	452.208	3.061	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1	8981598	UQNWMFQWIRJBET-QHCPKHFHSA-N	492.576	3.498	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccc(Br)c2)cc1	9425054	XGFVCWQBOCIWKN-FQEVSTJZSA-N	490.350	3.435	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)n(C[C@H]2CCCO2)c1C	9465869	HMHXVBYNTMSEOM-QGZVFWFLSA-N	451.556	3.077	30	40	JGEB	
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	12658696	QJQTUBVOEIHWIT-SKJFDBFISA-N	459.583	3.437	30	40	JGEB	biogenic
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)cc1	13512814	KZYVAMUUWZBPNP-LGJNPRDNSA-N	497.353	3.079	30	40	JGEB	
COC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1	13729145	PNIFAKAEZGZBJF-UHFFFAOYSA-N	451.504	3.331	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682400	KATPKFLWLKGPSM-JDCXBEBJSA-N	490.581	3.241	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1	20132417	ZOAZESRPYZDNBA-NRFANRHFSA-N	454.523	3.242	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1	20169176	QUHPXANAAXFIJS-GJULWVSJSA-N	471.550	3.278	30	40	JGEB	
O=C([C@@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F)N1CCN(CCc2ccccc2)CC1	32902799	FJQBHZYHSZFVKM-UFSNDUKISA-N	459.512	3.219	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3)oc12	102532638	QKFMQFWRLPGCTF-HOGKFDNTSA-N	462.502	3.195	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2	3319137	AQYYZEXUBOTQBV-UHFFFAOYSA-N	493.632	3.143	30	40	JGEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1	3333406	DVGXMHFFTNUUSO-UHFFFAOYSA-N	499.570	3.355	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	4038493	KNSHKDZDVFSWJR-MWTRTKDXSA-N	466.509	3.060	30	40	JGEB	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1	8917537	ZJZYLECRJZWZQH-KKSFZXQISA-N	451.500	3.090	30	40	JGEB	
C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288082	JSARUXIPYIHRAD-FQEVSTJZSA-N	451.479	3.224	30	40	JGEB	
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccccc3C#N)cc2)cc1	9463253	VNBZZHYBZAFPFL-UHFFFAOYSA-N	476.558	3.056	30	40	JGEB	
C=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccc(Br)s1	9593807	GEEBAKZOXCVLFV-UHFFFAOYSA-N	498.468	3.032	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	9906219	FJAXMGUNVAVFQX-UHFFFAOYSA-N	479.558	3.445	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC	18201400	QTBCMWONRLWHCZ-JYRVWZFOSA-N	456.339	3.146	30	40	JGEB	
COc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)Cc3ccc(C#N)cc3)[C@@H](c3ccco3)C2)cc1	32855742	JWGHJZWNVDRQPH-HSZRJFAPSA-N	492.557	3.299	30	40	JGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311291	CQEPHVYUIWDDNW-CULMNYCNSA-N	491.429	3.258	30	40	JGEB	
CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2cccc(NS(=O)(=O)CCC)c2)C1=O	102931837	PQTCTRYKNZXOFI-OAQYLSRUSA-N	452.577	3.154	30	40	JGEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccccc3OC(F)F)s/c2=C(\C#N)C(=O)NC(C)C)c(C)c1	102963990	RHDBGTMNNHOFQQ-PPRLKQFHSA-N	483.540	3.145	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	106015451	PJRIWWJTFYODAK-UZQPLGKSSA-N	457.552	3.105	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@]12C(=O)N(C)c1ccccc12	8995641	RJUBJWHAROXETJ-JWIGPWBQSA-N	474.513	3.074	30	40	JGEB	
C=CCN(C(=O)Cc1n[nH]c(=O)c2ccccc12)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9713952	NZMFRXNPQAPATA-UHFFFAOYSA-N	480.571	3.212	30	40	JGEB	
COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc([N+](=O)[O-])c1O	13286280	FRAATUKJYPYANY-NMSSZPRHSA-N	470.507	3.379	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc(Cl)ccc1O	20309200	FXYFSORNZOXYJU-FQEVSTJZSA-N	460.889	3.095	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	35086924	ICNXWNIGUKGIMG-OAQYLSRUSA-N	495.605	3.229	30	40	JGEB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	102332008	YCVXBBKFPLJMEB-XUXIUFHCSA-N	487.324	3.500	30	40	JGEB	
Cc1ccc(NC(=O)COc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)cc2)cc1	409007413	OPLYOGODVCUSOJ-VYYCAZPPSA-N	464.501	3.224	30	40	JGEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(N)=O)c(Br)c3)C2=O)s1	409334731	IFSRLCBNUNEURH-WMPQBNRFSA-N	467.370	3.145	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H](O)c3cccc(O)c3)C[C@H]1C)C2=O	604405017	OKCNQGQLYIWULR-STSUOBMCSA-N	473.909	3.193	30	40	JGEB	biogenic
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cc2ccccc2o1	8893284	RICGUXKBLIVMDV-JOCHJYFZSA-N	450.466	3.482	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557475	MDNNAQIPQOVBJI-QLXKLKPCSA-N	464.493	3.412	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cc2ccccc2o1	9582891	XEIKUSPXCPIZQL-UHFFFAOYSA-N	469.548	3.256	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)n(C[C@H]2CCCO2)c1C	9729903	ONNKQADVIUHDHD-LJQANCHMSA-N	490.530	3.330	30	40	JGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CCc2nc(-c3ccncc3)no2)nc1C	22972901	MYGDIUCVAIFMDG-UHFFFAOYSA-N	454.541	3.201	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32634958	MGYVKAQTACQNKQ-MAVJWVOHSA-N	470.494	3.386	30	40	JGEB	
CC(=O)C1=C(O)C(=O)N(CCCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)[C@@H]1c1ccccc1	36618042	QMUKZQZCNYWQAX-DHIUTWEWSA-N	474.513	3.346	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl	102857522	RKXSNNTVDKTWCO-YDJIHCHBSA-N	474.941	3.349	30	40	JGEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409278523	DLRRBXAWLNYCQX-UHFFFAOYSA-N	487.354	3.427	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1	8905181	CKPQOYJRPOOYPA-NHFXJNLRSA-N	489.366	3.450	30	40	JGEB	
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1	12759889	SAIPOYZJSKKAFW-UHFFFAOYSA-N	460.581	3.276	30	40	JGEB	
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	17197232	KBDSLGBFQAGHBE-USIQJSCGSA-N	470.518	3.137	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33667785	YGQBQBCJXQLTSD-OAHLLOKOSA-N	486.623	3.388	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	101287900	JXCGYAIEMRZDPU-MOBKVPTQSA-N	466.534	3.252	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301539	BUFPGMWDIAWMST-FGPRKXIKSA-N	487.647	3.386	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	102861151	JTXYNHPJEVWNHV-HFEWCJDKSA-N	480.952	3.050	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C	103968549	VDWXQAQBCOQPGC-MOBKVPTQSA-N	454.523	3.091	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	169693443	WFYVXASYNUSJTP-SKVLZSBVSA-N	457.523	3.356	30	40	JGEB	
C[C@H](Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)C(=O)O	409408047	WPCCVGXKBTURRS-TVXZTZGSSA-N	467.703	3.095	30	40	JGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	2841912	PHQWRRPGYVAGSM-UTKZUKDTSA-N	466.446	3.123	30	40	JGEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Br)cc3)N(CC(=O)O)C2=O)cc1	3624401	GCRUBXVOLGZDNF-FQEVSTJZSA-N	459.296	3.381	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1)c1ccccc1	13811191	URLRWPSBCITEQC-SPDYRKBLSA-N	457.580	3.341	30	40	JGEB	
CCc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	15912715	FCABFROWHNYIAM-UHFFFAOYSA-N	457.552	3.295	30	40	JGEB	
C=C(C)CN(CC)C(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C\C(=O)C(C)(C)C	34863885	SNEKTVATVDWKQG-FMTWBRGNSA-N	479.017	3.351	30	40	JGEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OCC)cc2)S1	100553672	MJZBXLVKKZBHHZ-ZPKJPUMHSA-N	455.536	3.472	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	102871733	BNYDVOXHCDUTNM-MOBKVPTQSA-N	454.523	3.171	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1	102932439	RGHJXEPUFOXCIQ-LEQIOXTRSA-N	450.535	3.479	30	40	JGEB	
CCOC(=O)COc1c(Br)cc(/C=N/n2c(S)nnc2CC)cc1OCC	408879991	IBNPGDDVUZVHSZ-DJKKODMXSA-N	457.350	3.115	30	40	JGEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1cccc(N2CCCCS2(=O)=O)c1	604419629	LKGZNAGSHHEJQW-UHFFFAOYSA-N	466.588	3.457	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1ccccc1	6158179	HMKNBAXIXXZWGM-SKOAFDGASA-N	451.367	3.364	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cnn1-c1ccccc1	8834938	JZHZNXLYUODODL-XMMPIXPASA-N	490.535	3.230	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9271260	NIIZORZSHKNNGO-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
O=C(CN1CCC(C(=O)c2ccccc2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14018930	UQRLTFNINIRLMH-UHFFFAOYSA-N	496.633	3.471	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	408808244	FCOFXQKVHKYWBR-MHWRWJLKSA-N	485.290	3.232	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1	2189689	FYZRQQHVVCRSSA-RNHBDSLOSA-N	476.554	3.069	30	40	JGEB	
COc1cc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccccc3Cl)S2)cc(OC)c1OC	3233414	BJXVOUCMGLEHCN-TVSCDJBNSA-N	476.942	3.316	30	40	JGEB	
Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)CC2=O)cc1	3450556	IGFFFMIHMZMBLI-SFHVURJKSA-N	468.579	3.237	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCN1CCOCC1	20057917	RTLWRRHBNZUMLY-NRFANRHFSA-N	456.926	3.259	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1OC	32503774	LJTLLLMTNVCMBM-QSXARVNPSA-N	495.022	3.197	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506731	JEPLLJMRIZDDKO-OOADYSHXSA-N	465.394	3.293	30	40	JGEB	
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O	43226807	SHBAKEKBTCPUFI-ZNEWLNCYSA-N	481.634	3.469	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972662	FNNZKYBAQZSQLQ-CULCSUMMSA-N	453.492	3.002	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(N(C)C)cc1	102573207	XGPAXIKUTOVSMX-MOBKVPTQSA-N	466.538	3.424	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102731977	DWSQWSPEVLJKGP-NXLSWJSLSA-N	480.561	3.236	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1	8834951	VSXMIZMDBCRSJN-DEOSSOPVSA-N	490.535	3.230	30	40	JGEB	
CC(C)OCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	9192142	XDARWHFAAHNHCZ-REWBOTEZSA-N	467.529	3.477	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	16944373	JOWMURTZUWXZLI-HSZRJFAPSA-N	450.535	3.304	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	33834362	QCNZUIHJFRXXQC-XWRIVVANSA-N	486.521	3.178	30	40	JGEB	
COc1cc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c(OC)c1OC	85409503	KDTLUDOVWPBEBE-INIZCTEOSA-N	450.451	3.144	30	40	JGEB	
N#Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1Cl	604035640	GWWRBUPHEORHFM-UHFFFAOYSA-N	457.861	3.377	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8996213	LUOVWBICZIISIC-XMMPIXPASA-N	480.561	3.393	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222366	WSTUSIGMNIHNCD-JLPOHZJHSA-N	453.502	3.088	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556805	FOPKQUUKZXRKQM-WXTAPIANSA-N	462.477	3.270	30	40	JGEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1C#N	10800898	NVYLYEMFSMTARK-GOSISDBHSA-N	482.537	3.336	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1	13571695	SRENXLBACZJWCD-HUHXJTTESA-N	463.519	3.295	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	17139023	KPNNPYIABFQVPF-QHCPKHFHSA-N	468.525	3.443	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1	20131425	VLBVOOHPXOMQSD-NRFANRHFSA-N	456.926	3.346	30	40	JGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c(OC)c1OC	22607061	UODLIDGEXIKSFU-GOSISDBHSA-N	466.538	3.351	30	40	JGEB	
C#CCOc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OC	32115784	LNSGIJCJKXZWDB-KSEXSDGBSA-N	490.301	3.479	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102857911	ZXNIIEKYCMLKEY-RUSOQWQCSA-N	453.491	3.400	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N	408915497	WJENACIAKLPQEM-VIZOYTHASA-N	486.347	3.165	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1	8836460	LMAVZTDHHBVJRL-JOCHJYFZSA-N	454.498	3.135	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nc3c(C)cccn23)=C(O)C(=O)N1CCCN(C)C	12468565	ORFBBUNQFOGLNB-JOCHJYFZSA-N	462.550	3.490	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20264680	YYUDRVRLZGCPRS-DEOSSOPVSA-N	492.528	3.361	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCCCC2	23873147	DLEYQPRQWYOFAJ-UHFFFAOYSA-N	472.636	3.224	30	40	JGEB	
C=CCn1c(S[C@@H](C)c2nc(N)nc(N(C)C)n2)nc2sc3c(c2c1=O)CC[C@H](C)C3	24882702	SITYMNQZFVARTQ-RYUDHWBXSA-N	457.629	3.455	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	34854316	BCBCZNKTXUNTIB-MJWYBRSISA-N	459.564	3.302	30	40	JGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1	100914943	GLVXBVCWWLYFCK-HMXCVIKNSA-N	459.433	3.386	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102877154	RFADLFZZULRZRU-MOBKVPTQSA-N	475.501	3.190	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)s1	222604513	JQXTWWFXLWZQOD-UHFFFAOYSA-N	454.599	3.252	30	40	JGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	408804915	CGNOVYBXHASMSF-QGOAFFKASA-N	450.447	3.103	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1	409350711	SMSDURUVRIAASE-UHFFFAOYSA-N	474.473	3.019	30	40	JGEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@H]1COc2ccccc2O1	3486572	XMQZGSNYWVVHHS-MRXNPFEDSA-N	453.549	3.480	30	40	JGEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCCN2CCOCC2)cc1	9403118	OXKOGDLNRZVQSZ-MCMRFMRISA-N	482.606	3.378	30	40	JGEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1	11617326	IGHDBJLIUHZHLE-UHFFFAOYSA-N	484.519	3.275	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1	12588008	DAWPEKXVADJWTF-KGENOOAVSA-N	450.517	3.479	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)CC2)cc1	12801074	CADVFKLITNNBKE-UHFFFAOYSA-N	496.570	3.450	30	40	JGEB	
COc1ccc(Br)c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	12887008	DZUJNGXWKIHVPB-UHFFFAOYSA-N	452.330	3.181	30	40	JGEB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O	16685336	WUMNDVVSDMKULC-HSZRJFAPSA-N	492.586	3.498	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20150096	SQRZZJZTYRWDDA-OAQYLSRUSA-N	452.507	3.012	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1	32504964	CURLUDBXXJGKAP-QNWGQDPCSA-N	495.420	3.302	30	40	JGEB	
CCCCN1C(=O)C[C@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)[C@@H]1c1ccc(OC)cc1	32908460	LAMPQOWMJJJMAU-DHLKQENFSA-N	461.566	3.000	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1	40129687	PNMNXYNKBGQCTB-UHFFFAOYSA-N	487.559	3.448	30	40	JGEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	409030328	DAGJYDOLRVFVSO-UHFFFAOYSA-N	456.451	3.197	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC	409071652	KUQCVWXYSVYSEG-GMROUXNLSA-N	454.298	3.068	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C	409344480	GZJXFKKVSGMTSP-UHFFFAOYSA-N	458.474	3.319	30	40	JGEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C([n+]2ccc(-c3ccncc3)cc2)C(=O)c2ccccc21	6072760	OFFDNYWDKDYBTB-UHFFFAOYSA-O	468.514	3.262	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1C	8837855	MUTRFICQLZLJTR-NRFANRHFSA-N	480.496	3.422	30	40	JGEB	
CN1/C(=C\C(=O)CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)C(C)(C)c2ccccc21	32876403	UPHGWSPTWJQNLD-MLPWYGTASA-N	483.638	3.266	30	40	JGEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)cc1	49590113	QQGGVCZEUNZZTG-VWLOTQADSA-N	479.540	3.417	30	40	JGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc1	58147172	AOSUBGQDGMEBRP-BYNJWEBRSA-N	455.518	3.386	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F	102483842	HZGWRMMLUDQLHC-OBVHCKHUSA-N	450.514	3.464	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408948293	FITZPLNWKJGCID-OVCLIPMQSA-N	468.849	3.146	30	40	JGEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1	2246243	SHGXYUKMPABQRM-BFWPAWLWSA-N	458.522	3.356	30	40	JGEB	
CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O	2416686	VJVLOITZDQFVKL-LHHYLTBQSA-N	481.577	3.117	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1	4788088	RFFABSVRIIQNAI-YIKPVDIZSA-N	469.534	3.500	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	9076432	NGBUHHXMAAONPT-UBWSOHEKSA-N	492.572	3.404	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21	10864862	LRPIRJBEEQRZPO-SFHVURJKSA-N	470.620	3.236	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)cc1	12854236	MFSVADUFIAYOOS-UHFFFAOYSA-N	491.569	3.366	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12	22575083	OFKPLTXDFYBXFD-XMMPIXPASA-N	453.926	3.001	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192880	OXVMESCRWGCRAH-SANMLTNESA-N	465.525	3.185	30	40	JGEB	
Cc1cc(C)n(CCCNC(=O)c2csc(Nc3nccc([C@@H]4CCCN(CC#N)C4)n3)n2)n1	585294620	SIPADMBTNXSPTN-GOSISDBHSA-N	479.614	3.013	30	40	JGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9186629	ZBOLAAXHALLVTQ-AYWGPLOBSA-N	468.525	3.368	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1cc(Br)ccc1O	9227227	XLJNUBFNYSDDEB-UHFFFAOYSA-N	488.367	3.429	30	40	JGEB	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1	9263690	DYEIJFOYYRIIJX-UHFFFAOYSA-N	450.499	3.313	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9463217	FAADNRNGFYGWIK-HSZRJFAPSA-N	491.500	3.037	30	40	JGEB	
O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	9585825	OTXBPDMWNNSDCX-CQSZACIVSA-N	469.313	3.134	30	40	JGEB	
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC1(C#N)CCCCC1	11444157	FJLHAFIUTXJSPU-UHFFFAOYSA-N	473.526	3.434	30	40	JGEB	
COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	12986281	TTZFEDHMYJBBOD-JOCHJYFZSA-N	453.564	3.331	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC	13897218	LHTMBSXKOMAEHQ-ZROIWOOFSA-N	472.304	3.361	30	40	JGEB	
CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2N=C(N/C(N)=N/c3ccc(C)cc3)N=C2O)cc1	22607447	MUCOXVMWVLTUAX-IBGZPJMESA-N	464.526	3.211	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	26532799	HTHHKYIWGNOCED-QHCPKHFHSA-N	484.524	3.149	30	40	JGEB	
COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F	32109654	ASVXDTKOVUFKJL-WMDMUMDLSA-N	477.859	3.282	30	40	JGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101303593	MPWLJLFZJRPWBM-IFLRXUOCSA-N	488.031	3.165	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102926178	GQHBUSPQQSXXTN-LFVOPCPISA-N	452.536	3.477	30	40	JGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2ccccc2c1O	102951877	JXQQAMOECLDKHI-HZHRSRAPSA-N	470.507	3.311	30	40	JGEB	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F	103406681	QADQQXJZXAPJIY-YHAQOWFVSA-N	464.309	3.079	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O	409286640	ZBQFKFQPGKIZGO-UHFFFAOYSA-N	460.284	3.292	30	40	JGEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)cc1	2254964	OELGTKDNNUDASA-IPPBACCNSA-N	482.500	3.399	30	40	JGEB	
COc1ccc(Nc2nc(N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	8427574	HCIWQHDTQWOAOD-JFLMPSFJSA-N	464.486	3.205	30	40	JGEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1	8845869	PHLCJTWLHGTUKW-UHFFFAOYSA-N	462.944	3.251	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9070026	CLMQYULBWKZPPV-AYWGPLOBSA-N	462.502	3.195	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1	9241533	FMIDDWSEDZWOCF-MRJHHRETSA-N	469.494	3.073	30	40	JGEB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	9466735	FGHZSKQFTGQEAF-FQEVSTJZSA-N	464.547	3.209	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1	20130975	FTSKMLRLBAPFBQ-FQEVSTJZSA-N	489.341	3.499	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccccc1OC	20310123	RGXURLCQRULGOP-JOCHJYFZSA-N	454.523	3.330	30	40	JGEB	
COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)O	409045356	GLKQVPNJJNWLLJ-QGMBQPNBSA-N	456.192	3.422	30	40	JGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	409253571	ZVMSHLDFEIKPSG-SFQUDFHCSA-N	458.255	3.396	30	40	JGEB	
COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409362927	TUXYHGTWEUXYHO-KRWDZBQOSA-N	460.490	3.332	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1	2065018	URXVBUUGWXIAHR-KAMJJXHCSA-N	455.492	3.152	30	40	JGEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4C#N)C2)C3)c1	8295044	PDHOLRDBLBTKOP-GHTZIAJQSA-N	456.527	3.067	30	40	JGEB	biogenic,in-vitro
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccccc5F)s4)c3nc12	8611523	MDDHEIDOGDBFLI-UHFFFAOYSA-N	476.518	3.462	30	40	JGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1OC	8741866	IWYWFLDOYFKDBD-ZTBJCTOSSA-N	491.367	3.417	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1	9360859	UFGGUWYYMXAGSH-WOOAAIBNSA-N	459.340	3.441	30	40	JGEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C	12950756	ANZGOYPFGNFIRV-FQEVSTJZSA-N	468.550	3.125	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	30865229	GRGGMBAKXOADND-NRFANRHFSA-N	469.607	3.216	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634791	ZZQJVJDLNIEEET-LHUFXSHWSA-N	472.922	3.299	30	40	JGEB	
COc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)Cc3ccc(C#N)cc3)[C@H](c3ccco3)C2)cc1	32855743	JWGHJZWNVDRQPH-QHCPKHFHSA-N	492.557	3.299	30	40	JGEB	
C=CCn1/c(=N\C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21	101117589	KGZIFYJLNBAOBY-GHVJWSGMSA-N	476.576	3.206	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313420	ORHDPBGILKOXNK-AYWGPLOBSA-N	466.509	3.144	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cnn1-c1ccccc1	102498509	YOXWKXGJWAEECT-IUKMQXEJSA-N	486.572	3.325	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	102864995	MTFUSSQNXZJZPQ-NHFXJNLRSA-N	450.426	3.442	30	40	JGEB	
C#CCOc1c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)cc1OC	408821370	GTKIIPLZXSQVCF-GZTJUZNOSA-N	469.291	3.445	30	40	JGEB	
C#CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409401580	BKGVGDNNDQEPRK-GVAFMPQTSA-N	478.140	3.365	30	40	JGEB	
COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C[C@@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1	2366359	FSHLMNHPGOAWIL-QMHKHESXSA-N	480.483	3.391	30	40	JGEB	
CN(Cc1ccccc1N1CCCC1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9469548	GDFJGCHHIFCIDH-UHFFFAOYSA-N	466.607	3.218	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N	11614269	ZVWKMQXZFXDTCQ-ACLLQXERSA-N	460.625	3.036	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1	19852507	BXWPLCRQCVCNJH-UHFFFAOYSA-N	456.597	3.151	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895803	IOESPDYRWJEIEO-JQBIEYAESA-N	477.539	3.038	30	40	JGEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301782	OVTIKJJPBVBZLM-SJYAKKJOSA-N	464.996	3.324	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102489034	RSYAIBACEVODIC-ZHHPLPSFSA-N	465.550	3.014	30	40	JGEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	3558884	ZJIWKABHJFKTSV-UHFFFAOYSA-N	457.508	3.198	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	8858472	RHGMYONXGRLOON-OAQYLSRUSA-N	456.564	3.447	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	9071953	VGESYXHFNDSSJZ-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1C	9271308	RCYIGAMTVKHWLA-FQEVSTJZSA-N	457.502	3.087	30	40	JGEB	
O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	14408186	DZUHXDLBRTVFLG-ZHCOZYLMSA-N	452.466	3.376	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16731321	QKPBYCUDWCORII-OAQYLSRUSA-N	470.497	3.151	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(C(=O)OC)cc1	16805790	VFWHZZSRYZWMLL-QHCPKHFHSA-N	496.560	3.411	30	40	JGEB	
COc1ccc(CCNC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	20151339	LINXLHDCPBJZMX-UHFFFAOYSA-N	493.589	3.361	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	20171063	WDWROIYQLRJYEP-ILUVLYFKSA-N	490.556	3.173	30	40	JGEB	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O	102071767	ZKWRWQBBIRNGEC-IHPCNDPISA-N	474.502	3.466	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Br)cc1	102491744	XSVVSDIMYJEWQF-QOJBNDRUSA-N	483.366	3.389	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)OC	408777364	YBAMNYUYABZMNO-DEDYPNTBSA-N	478.501	3.340	30	40	JGEB	
COc1ccc([C@@H](CC(=O)NC2CCN(c3ncccc3C#N)CC2)c2oc(C)cc(=O)c2O)cc1	1547139621	WAESYVMZNBSDQO-JOCHJYFZSA-N	488.544	3.236	30	40	JGEB	biogenic
CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O	4974299	HNIYZPOKRGNVEA-UHFFFAOYSA-N	464.426	3.453	30	40	JGEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1	6055686	LHTTYCZRVCCTDX-UHFFFAOYSA-N	479.561	3.466	30	40	JGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	9425623	MOHODFSYDLVREG-UHFFFAOYSA-N	467.503	3.215	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3c(F)cccc3Cl)n2CCCc2ccccc2)n(C)c1=O	12558805	ZRKDXIFPESASAR-VULFUBBASA-N	468.920	3.305	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OC)c(CN3CCOCC3)c2)cc1	20606224	OZDMVNUVNWBXTR-DEOSSOPVSA-N	478.545	3.277	30	40	JGEB	
COC(=O)/C=C(/S/C(C(=O)c1ccccc1)=C(/C(=O)c1ccccc1)N(C)C)C(=O)OC	30885265	TUKJCLJKJUKBDW-XSMBKSMGSA-N	453.516	3.489	30	40	JGEB	
CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	77312043	XIROMIKWUKFPAA-BDHVOXNPSA-N	476.588	3.163	30	40	JGEB	in-vitro
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409285944	YAXCYCGINVYUJZ-UHFFFAOYSA-N	487.354	3.211	30	40	JGEB	
COc1ccc([C@@H]2COc3cc(Cn4cnc5cc(C#CC(C)(C)N)cnc54)ccc3O2)cn1	1250228388	DRBFONOVLOXKJM-QHCPKHFHSA-N	455.518	3.485	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)cc1OC	4763862	UVUNANGHXYAUIT-VYALMSHHSA-N	487.549	3.277	30	40	JGEB	
CN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9160890	ZISGHRIVKVOBMH-AKJBCIBTSA-N	458.470	3.321	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1	9350553	BXZFDCZOZQQUEU-QFIPXVFZSA-N	486.590	3.285	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	9350941	ZLZDTYOHNNOHHQ-AYWGPLOBSA-N	466.534	3.339	30	40	JGEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCCN2CCOCC2)cc1	9403117	OXKOGDLNRZVQSZ-YMVPSHTBSA-N	482.606	3.378	30	40	JGEB	
CC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c2c1	32089283	ACVWMUTYYUFDIC-DEOSSOPVSA-N	472.549	3.220	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302729	DWTLTCLEKBLYSB-ZOSYWJFYSA-N	479.023	3.231	30	40	JGEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311778	LVJWPKHVNOSRPD-YLIIDNLVSA-N	471.404	3.239	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102877433	WGVMVUFPPJEELZ-JBCNATCCSA-N	481.505	3.322	30	40	JGEB	
CCCCCCCSC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	102954438	SAHCNJNBEXQOTH-CCWPDZORSA-N	496.710	3.139	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1	8926652	UZJBZMIOTLMEQO-HSZRJFAPSA-N	468.525	3.443	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O	13811470	RONRXAIUWMDPMO-QETWEIAHSA-N	481.577	3.288	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1	32503665	OQGYGDWVLWFJJB-FZVFMAQTSA-N	464.996	3.188	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(Cl)c2)cc1	32507652	PYNFCTIUHGNVAP-FYSZDROOSA-N	480.995	3.201	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1	72324539	PQXRGMGWABOJDC-OIQMFWTRSA-N	487.530	3.021	30	40	JGEB	biogenic
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1	408720775	CZICKAFRZFTGPH-FMCGGJTJSA-N	471.437	3.218	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	8817080	CYGBIWPRPQMXDY-QFIPXVFZSA-N	478.524	3.001	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	9008371	ODMMCMVBVPTEOP-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C(=O)OC)cc1	9066304	VTYALMZUGXMIEG-BUANBSPESA-N	490.560	3.193	30	40	JGEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1	11914002	WZIDIDQXWAJCKE-HNNXBMFYSA-N	454.342	3.436	30	40	JGEB	
COc1ccc(/C=N/N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c(OC)c1OC	13692374	PVFCBXOWEKGZRD-OPEKNORGSA-N	450.520	3.382	30	40	JGEB	
O=[N+]([O-])c1ccc(N/N=C(\Nc2ccccc2)P(=O)(N2CCOCC2)N2CCOCC2)cc1	16101879	TWGICIFWGQZXJX-UHFFFAOYSA-N	474.458	3.247	30	40	JGEB	
COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)c(OC)c1	17247919	DECBEWDQPJLWMS-OEAKJJBVSA-N	488.591	3.294	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(O)c1	20310233	ZCANMSPUKZJIPY-HSZRJFAPSA-N	466.534	3.010	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)o1	102860277	JGNHEZWGTXYCEW-ASBZNUFUSA-N	457.527	3.083	30	40	JGEB	
C#CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409289982	QCWSRQLRJIDMQW-UHFFFAOYSA-N	471.267	3.278	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC)cc1	1771467	YXGVIAUFWKBXEM-FNGUVFISSA-N	466.584	3.343	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1	9069020	JEAPAEQZDRYMQJ-IBGZPJMESA-N	459.568	3.307	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9428690	RTBMIMXEVVVREC-BPWUHNBSSA-N	462.546	3.395	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NCCc3ccc(OC)cc3)nnc12	12585661	ZLYSVOORJSMDHK-INIZCTEOSA-N	463.563	3.078	30	40	JGEB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1ccccc1C#N	13148489	XOJBIDHLOLJHSV-QGZVFWFLSA-N	475.526	3.494	30	40	JGEB	
N#Cc1ccsc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	22809438	UZTXLUCVZMXXHE-UHFFFAOYSA-N	485.919	3.487	30	40	JGEB	
COc1cc(/C=N\NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC	34771727	LVYIVTYIDMUNNR-HAHDFKILSA-N	492.623	3.208	30	40	JGEB	
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)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	36371092	JWRMHDSINXPDHB-PRZPWCKOSA-N	494.575	3.441	30	40	JGEB	
N#Cc1c(F)cccc1NCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1	36398433	WOKKIQPWDYSWTH-UHFFFAOYSA-N	458.559	3.033	30	40	JGEB	
N#CCCSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	95953425	PLCNEPFKVCZSIW-UHFFFAOYSA-N	459.593	3.285	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101306929	HKMJVNMWUMEKCI-OAVRJRIGSA-N	466.968	3.029	30	40	JGEB	
COC(=O)C(c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F	102580233	RXPMLVOXZSRORZ-UHFFFAOYSA-N	463.230	3.424	30	40	JGEB	
NC(=O)c1cc(N/N=C2/C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2N)ccc1Cl	102845996	YRVLKIXRZCGANU-WYMPLXKRSA-N	460.108	3.486	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OC	409146911	UHWNUXSKLFTFBE-OAHLLOKOSA-N	499.301	3.163	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)O	1531256705	WTBHMNKVAWIOEI-LSHDLFTRSA-N	489.282	3.365	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	9009163	WNOATNXBBQIDMI-XMMPIXPASA-N	479.577	3.417	30	40	JGEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	9210165	GPNBPFXUNTXDHN-QUPMIFSKSA-N	459.481	3.216	30	40	JGEB	
COc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	20171702	QWXZEBPGNNDYEU-PZROHXRDSA-N	492.572	3.404	30	40	JGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639569	IAQQLBBZFVCEJY-KRGDBVFUSA-N	478.377	3.083	30	40	JGEB	
COc1ccc(C(=O)COc2c(C(=O)NCc3ccccc3)nnn2/N=C\c2ccc(F)cc2)cc1	33337978	YSJNWKJZQAYBIA-MWLSYYOVSA-N	487.491	3.500	30	40	JGEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	40162368	MHMZUXDMHJIXAV-UHFFFAOYSA-N	481.552	3.080	30	40	JGEB	
COc1cc(NC(=O)NC(C)C)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1OC	58158096	VZXRSGPIJCTXQD-UHFFFAOYSA-N	465.554	3.063	30	40	JGEB	
C/N=C1\S[C@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1/N=C(\C)c1ccc(OCC(=O)O)cc1	101167197	HJQFDHAMRWMGSE-SZJMWYHXSA-N	482.562	3.449	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)ccc1O	409336607	QIQWWEZOZOHAPO-UBXANZILSA-N	466.584	3.294	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1757530	IETHUMBCGLOKCQ-VLOXRPPESA-N	494.594	3.260	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9041598	AWXYJQIWXNKKRB-QFIPXVFZSA-N	462.550	3.490	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cc3cccc(OC)c3o2)C(=O)C(=O)N1CCN1CCOCC1	9068122	SAMHALVUNVFZDW-AYWGPLOBSA-N	492.528	3.204	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	9312127	BUEGZLXPAHQKFY-WAIKUNEKSA-N	478.545	3.327	30	40	JGEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1O	9714805	DKPSDWWBGOEGQI-WSDLNYQXSA-N	486.462	3.254	30	40	JGEB	
C=CCn1c(-c2ccc(OC)cc2)nn(CN(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c1=S	12913871	NYWYJFSVCIDEPA-GOSISDBHSA-N	450.630	3.378	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1	17209416	PWUMBHBEMPVZQD-HXUWFJFHSA-N	483.571	3.172	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18199223	AJIBKKVPNCVJTR-LHSJRXKWSA-N	491.504	3.000	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	20264015	YMMIYXHNHCWBBC-XMMPIXPASA-N	462.546	3.470	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	20561175	MDYWTHSTWBMXGU-JBZDTAIVSA-N	457.523	3.270	30	40	JGEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21	22718116	WLTYBCDXDMJMNJ-CIAFOILYSA-N	481.372	3.132	30	40	JGEB	
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)[C@H](C)C1	59489834	GDIIWILYFHGWSA-ZIAGYGMSSA-N	457.512	3.172	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102698054	GKADESAEBYDJHZ-HOGKFDNTSA-N	468.550	3.394	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	409325934	DESFNOPOLGDBDD-CYBMUJFWSA-N	487.354	3.427	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409343881	IESFDXFQWWBVPD-UHFFFAOYSA-N	465.535	3.132	30	40	JGEB	
COc1cc2c(cc1OC)C(=O)[C@H](C1=C(SC(=N)N)C(=O)c3cc(OC)c(OC)cc31)C2	4613447	WDONEALTMZEBQP-AWEZNQCLSA-N	454.504	3.310	30	40	JGEB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc2)cc1	10734954	RLFRYVXIJLFXJY-GAJHUEQPSA-N	457.552	3.396	30	40	JGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	12412937	MUJXGMWARSVMMC-DFFLPILJSA-N	469.490	3.099	30	40	JGEB	
C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nc2cc(Cl)ccc2c1=O	14640223	PQUIRKUXITZJEE-UHFFFAOYSA-N	491.057	3.479	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15837118	CHFYSDSENHMCQP-AVRWGWEMSA-N	492.572	3.319	30	40	JGEB	
COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	15912791	YNBXDCNETGDQRH-SDNWHVSQSA-N	485.562	3.141	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cccc(/C=N/N=C/c2cccc(S(=O)(=O)N(CC)CC)c2)c1	19690786	MWGRVCYLSNUYCE-GJHDBBOXSA-N	478.640	3.201	30	40	JGEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	20795269	IVMBOPDLVLXFPV-MRXNPFEDSA-N	459.472	3.160	30	40	JGEB	
C=CCn1c(SCc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	21229384	GPXQQIQFFARKAW-UHFFFAOYSA-N	456.593	3.444	30	40	JGEB	
N#Cc1ccc(CSc2nnc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)s2)cc1	23112590	HMBPHMHGJXRCDZ-UHFFFAOYSA-N	452.496	3.190	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCCC2)c(OC)c2c1OCO2	96335805	MJXRMOIVLSAHKB-SFHVURJKSA-N	486.546	3.168	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305643	GFLMLQOAPWLUBZ-LNQCCUSDSA-N	450.969	3.329	30	40	JGEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)cc1	2429127	SMAXQHDCECHROE-VULFUBBASA-N	458.503	3.285	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	9178106	MQNMWVDDHHGDCV-ZHHPLPSFSA-N	484.549	3.221	30	40	JGEB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	9665896	XYQKDKGHYQRDMF-IBGZPJMESA-N	461.703	3.380	30	40	JGEB	
CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2c1	11617328	ZUUNCZBZFPFIGH-UHFFFAOYSA-N	496.574	3.325	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	20057831	LNGPZQQNQCJQAV-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20130588	QXHHBWBHHSEAJC-NRFANRHFSA-N	484.936	3.037	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	20171704	QWXZEBPGNNDYEU-IJMFJTSDSA-N	492.572	3.404	30	40	JGEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1	38180941	NBUWYQDZTIEWBQ-SSDVNMTOSA-N	487.318	3.372	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	101287050	QLIHLTOBVKGXFW-ZHHPLPSFSA-N	466.534	3.252	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1OC	101310769	HPVXNOHBTXBJOJ-OWGFFVCZSA-N	474.604	3.165	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	102009010	HAONFIDOVVCLTL-WHIIXXIBSA-N	457.523	3.270	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1C	102515957	GDJIXFXDMHWFFJ-ASBZNUFUSA-N	473.957	3.445	30	40	JGEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9243948	CLOVAKONGIWNSK-DEOSSOPVSA-N	488.544	3.389	30	40	JGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)c2)c1	12759139	WPVXJLUDQPRADW-UHFFFAOYSA-N	491.569	3.248	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(OC)c1	14251574	NAJDBMCQHGNANI-RLWLMLJZSA-N	450.535	3.119	30	40	JGEB	
CCCc1c(OC)c2c(c(OC)c1[C@H]1C(C(=O)OCC)=C(N)OC3=C1C(=O)CCC3)OCO2	15084757	GEGXVCQNUKNZGG-QGZVFWFLSA-N	459.495	3.239	30	40	JGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)cc1OC	18090405	KEJUJJLEODCATM-BGABXYSRSA-N	495.495	3.229	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccc(Br)cc1	20064802	QHLXUFZGPQFUEH-SFHVURJKSA-N	477.380	3.421	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(=O)OC)cc1	20134627	VWFBDRZDHVFNJZ-IBGZPJMESA-N	471.579	3.467	30	40	JGEB	
CC(=O)O[C@@H]1C(=O)c2c(c(CC=C(C)C)c3cc(O)cc(O)c3c2O)C[C@@]1(O)CC(=O)/C=C(/C)O	100093580	YDWVJROLLAILGE-VAAQKJRKSA-N	484.501	3.288	30	40	JGEB	in-vitro
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300467	QICHERHCUBNCFO-ZWTLYLSISA-N	454.932	3.160	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)cc1OC	102724243	CGNICAOZJUHBBG-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OS(=O)(=O)c1ccccc1	409084823	WEKJLELDZCWZKX-ZSOIEALJSA-N	499.282	3.384	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1	409363836	UPRKOMZXNJXFBY-QGZVFWFLSA-N	465.579	3.372	30	40	JGEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)cc1	1886872	PYDQHRPMJLXUDT-LGJNPRDNSA-N	489.513	3.302	30	40	JGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1OC	8741865	IWYWFLDOYFKDBD-CBVHTYNASA-N	491.367	3.417	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	9045728	FWPUUTOSBLGICZ-NRFANRHFSA-N	463.494	3.081	30	40	JGEB	
Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	15554519	NGOCRAMXAIRLBE-UHFFFAOYSA-N	461.971	3.212	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18198014	PRAVTMVQBSZVKF-GYCJOSAFSA-N	476.489	3.174	30	40	JGEB	
C=CCNc1nnc(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)s1	21396628	RHZFZRHVRBCXDK-UHFFFAOYSA-N	452.631	3.438	30	40	JGEB	
CC(C)[C@H](NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCCO2	23247987	OIOJFEHISXYFLN-MHZLTWQESA-N	462.594	3.351	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504010	UBVBBSKDIYRQOH-OLRZEJHZSA-N	452.960	3.319	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32507499	HPAZCQSRPRNQOC-ZAKLOSRSSA-N	468.959	3.332	30	40	JGEB	
CC(C)c1ccc(-c2nnc(/N=C(\O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)s2)cc1	32722606	IKBPBUQUQZXWIQ-HNNXBMFYSA-N	461.569	3.082	30	40	JGEB	
N#Cc1ccc([C@@H]2[C@H](Oc3ccc(N4CCCC4=O)cc3)C(=O)N2CCCCN2CCOCC2)cc1	48235821	OOJSZWLJPDZVHI-SXOMAYOGSA-N	488.588	3.128	30	40	JGEB	
C=CCn1/c(=N/C(=O)CSCC(=O)N2CCN(C(=O)OCC)CC2)sc2cc(Cl)ccc21	100825403	UIIQEWHDHAOWGT-ATJXCDBQSA-N	497.042	3.003	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1OC	101318281	SRWFGPAXUFNGDE-KSWXUPCASA-N	474.604	3.165	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1cc2ccccc2o1	102526740	WRTIWOBEQHPOML-HOGKFDNTSA-N	450.466	3.326	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1	102606261	PAFOCFXCQXDLDR-ZHHPLPSFSA-N	486.480	3.261	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1	102886409	HFBFLTPDMURBHK-NHFXJNLRSA-N	483.571	3.015	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O	409052055	HXZFYZPGWHRVMA-UYRXBGFRSA-N	497.525	3.410	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCc3c(C)nn(C)c3C)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585293764	LXYZOYZEOWEQMU-GOSISDBHSA-N	493.641	3.011	30	40	JGEB	
N#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(Cc4ccco4)c(=O)[nH]c3=O)N2)cc1	1311935	CKYDEVZNNNLHGK-UHFFFAOYSA-N	483.328	3.242	30	40	JGEB	aggregator
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1OC	9241420	XKWZYKRVJXQWRO-MOBKVPTQSA-N	484.549	3.094	30	40	JGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9271394	LLLCWMHWZMWNJB-ZHHPLPSFSA-N	450.535	3.229	30	40	JGEB	
C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2ccc(Cl)cc2c1=O	9727167	FBUYOSUFENJKIH-HNNXBMFYSA-N	457.939	3.284	30	40	JGEB	
CC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(=O)Nc1ccc(F)cc1	10606054	XQVFEAQFKUJUFE-FQEVSTJZSA-N	473.526	3.059	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2F)S1	13151480	UPRAQWFUJMSLDD-KXQYEYADSA-N	456.499	3.479	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	13843454	XPPXKYBIOOSDKX-GOTYSUTNSA-N	477.539	3.038	30	40	JGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)COc1ccccc1	15906132	AHJWDQTZSPUHMT-QCWLDUFUSA-N	461.481	3.075	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nc2sc(CC)cc2c1=O	16762123	DLHHJNKOKUPXGF-UHFFFAOYSA-N	497.689	3.335	30	40	JGEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	40149287	ADFOXFPEYIICQE-GOSISDBHSA-N	484.495	3.233	30	40	JGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O	113833858	QXVWFIRUPZSRNL-PDGQHHTCSA-N	451.435	3.220	30	40	JGEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC	409404452	LLRJUDRAIIUEJR-SUWURHHDSA-N	466.534	3.285	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1F	9557139	XPBWBVWJNOABPB-CPJLOUKISA-N	450.466	3.022	30	40	JGEB	
O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)OCC(F)(F)F)c2)CC1	10444655	FCEBBGQKUDHGFV-UHFFFAOYSA-N	470.469	3.445	30	40	JGEB	
CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2Br)c(=O)n1-c1ccccc1C	12565874	WVOCYIANBLTNFB-MUUSSLEPSA-N	496.430	3.389	30	40	JGEB	
CCOC(=O)C1=C(COC(=O)c2ccccc2SCC#N)NC(=O)N[C@@H]1c1ccccc1	12781100	CSZJWZGJMHWFFL-HXUWFJFHSA-N	451.504	3.330	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	13427500	UEUDWWLQRDCSSM-QHCPKHFHSA-N	450.535	3.223	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	20227728	GDNZXTIDTXRPOT-HSZRJFAPSA-N	466.534	3.453	30	40	JGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O	32668301	RYQRZMQEVAIVAD-HXUWFJFHSA-N	462.915	3.292	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302724	DWTLTCLEKBLYSB-WHFQQUSYSA-N	479.023	3.231	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c(C)c1	102487362	HTOCGJNOFHTDKU-HOGKFDNTSA-N	468.550	3.394	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C	102505320	BQDAKWZHDSLNKW-IAMBOQNYSA-N	476.533	3.435	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C	102533670	KDCIXVNMJKBQCD-ASBZNUFUSA-N	473.957	3.445	30	40	JGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1	408776847	RUIGTLOPYRQHLU-LUDQZLGDSA-N	466.584	3.425	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccc(CO)cc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585293478	HYERVISJTMBGMR-LJQANCHMSA-N	477.594	3.110	30	40	JGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1OCC(N)=O	1531224031	JOPDZZCXKXQUGJ-MYKKPKGFSA-N	457.328	3.203	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1C	6498724	UQXADPWYDJVBAP-NRFANRHFSA-N	477.521	3.068	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	8983528	LVDFRZNUWMJELU-JBCNATCCSA-N	485.924	3.392	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	20057830	LNGPZQQNQCJQAV-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20263350	USWNNUHRRBLCFR-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
COc1cccc(/C=N/CCNC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@@H](C)N3)c1O	22711539	UMSIYEGNQKVJPC-SEIKYKCDSA-N	475.418	3.389	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	102860232	BXDZGUKLTHFIHD-NXLSWJSLSA-N	464.562	3.456	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1	102864494	FOGWKKOERRFIMX-MRJHHRETSA-N	456.926	3.103	30	40	JGEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	408844734	WCPMKBBMOQERIW-CIAFOILYSA-N	485.356	3.352	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC	409308096	XFDSWQXTVJHKEI-UHFFFAOYSA-N	474.311	3.164	30	40	JGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1F	409362930	HLFNDXSVXSZBPR-UHFFFAOYSA-N	462.437	3.150	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)ccc1OC	4767630	HUDXMJQZAVOTBN-DRWCTHJISA-N	457.523	3.268	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1	17147636	LROIVJIKLBFUHT-HSZRJFAPSA-N	460.534	3.329	30	40	JGEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C	19852522	HMHQTCQHPUGOOG-UHFFFAOYSA-N	480.432	3.406	30	40	JGEB	
CCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	96400378	IYVYLMOICOHBRG-OQLLNIDSSA-N	468.314	3.354	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccccc1	101104079	PHQLTOXYABSMHE-FTFAEBDGSA-N	451.367	3.364	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102710749	PUIBNNXBEPEJQQ-ZHHPLPSFSA-N	498.576	3.485	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1	102739710	VMTGQHIJPCFCCM-YDJIHCHBSA-N	453.930	3.399	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	102931524	JWUPOYNUUZIJRT-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)S2)cc1	409008634	ZBGWAEIEVPQKTQ-ZHZULCJRSA-N	453.524	3.247	30	40	JGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	4328518	ONCVVDAUQHOFQK-NRFANRHFSA-N	471.561	3.375	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9070227	VEHSRIVEYWXFNJ-MOBKVPTQSA-N	468.575	3.457	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C(=O)NC1=S	9260162	KKSADZIAXMJMSH-LFIBNONCSA-N	455.923	3.170	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(Br)c1)c1cccs1	9425007	SSKFLEKNGASHSL-INIZCTEOSA-N	452.326	3.098	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	9926788	SJHPGPUJDVQYPI-RULNZOCKSA-N	499.317	3.396	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1[C@@H]1COc2ccccc2O1	10213364	SGOWEMRWJNJLBK-DJJJIMSYSA-N	478.534	3.266	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1	32504965	CURLUDBXXJGKAP-LNQCCUSDSA-N	495.420	3.302	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318765	GZKXMAILEBKOEM-UGJKGHESSA-N	450.969	3.193	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCN(C)C	102527327	SPIHLWIPOAMLOR-AYWGPLOBSA-N	460.534	3.173	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918892	BFZQLSPWJPPRJJ-VEDANQEDSA-N	464.628	3.182	30	40	JGEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21	3279009	WYOQLGBDJSFHHS-UHFFFAOYSA-N	453.499	3.260	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(CC)c2ccccc23)cc1	9557372	AEZIOASKUZPYBE-UZTOHYMASA-N	476.529	3.363	30	40	JGEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	13759614	AKYZPQKCPYPSDY-MOPHLQQOSA-N	485.996	3.414	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1C	102535283	SOBYNRHYNIDFTR-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	102750930	XJNSBOWNXURNBK-HOGKFDNTSA-N	454.571	3.198	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(F)cc3)oc12	102860262	ZGWAIGMUUZVBNB-MOBKVPTQSA-N	480.492	3.334	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)c1	103904072	MPMFKXCWRBKSFR-HOGKFDNTSA-N	454.523	3.004	30	40	JGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N[C@@H]3Nc4nonc4N[C@@H]3Nc3ccc(F)cc3)o2)c1	227149662	VKAQPHVBYHYOHE-ACTAYPHLSA-N	463.429	3.392	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(N(C)C)cc1	4761123	ZJRYYEYHYBXSAF-YTJPUZGESA-N	484.593	3.334	30	40	JGEB	
CCCN(C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12)[C@@H]1CCS(=O)(=O)C1	5981466	LGLHPFPOITUNCD-MRXNPFEDSA-N	456.593	3.185	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@]12C(=O)N(C)c1ccccc12	8995639	RJUBJWHAROXETJ-OQRWROFFSA-N	474.513	3.074	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9243380	DHMIHSIXDOFCIH-ZHHPLPSFSA-N	496.560	3.261	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)N(C)C)ccc1-2	9580344	YBSVDEROZMHJOF-UHFFFAOYSA-N	484.603	3.032	30	40	JGEB	
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1-c1ccc(F)cc1	12515359	QLSHQKSDJGGPKE-UHFFFAOYSA-N	466.538	3.252	30	40	JGEB	
COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CCCN1CCOCC1	12650442	CJOXCFUBVIJXIS-MCMRFMRISA-N	482.606	3.378	30	40	JGEB	
COc1cc(/C=N\n2cnnc2N/N=C/c2cc(Cl)c(O)c(OC)c2)cc(Cl)c1O	16195042	HEPRDHVGRMPUIJ-LOBYUAABSA-N	451.270	3.342	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18198122	IVEBVCGPOONDQX-QRQCRPRQSA-N	476.489	3.418	30	40	JGEB	
COc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20171295	KQCPWZFLRRKNDW-OWVXKLOUSA-N	492.572	3.404	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20393583	XPGMWLDIOGQWAO-HHHXNRCGSA-N	473.529	3.484	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503684	RCYBXFOLLULJNG-QNWGQDPCSA-N	450.969	3.016	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	102505160	CEBFSOIDPNMDDT-COUQNMRISA-N	494.979	3.440	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	102732538	CDTYMHFLDLLHFA-ZHHPLPSFSA-N	465.550	3.014	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	102863307	DTVYJDPYOBBTIO-AYWGPLOBSA-N	468.525	3.287	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O	8951703	RONRXAIUWMDPMO-MUHRGYFASA-N	481.577	3.288	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	9008129	DUTKJJHOWGENBM-SBXHHDGASA-N	478.545	3.014	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN1CCOCC1	9210104	ZAWOIEUFYJYRFR-XMMPIXPASA-N	480.561	3.393	30	40	JGEB	
C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	10021674	WADCHCGDNIGWIL-HNNXBMFYSA-N	454.438	3.283	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1/N=C(\O)c1cc(N2CCOCC2)ccn1	23882849	XOOITDLRCIFTOR-UHFFFAOYSA-N	474.583	3.128	30	40	JGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccccn2)c(=O)n1-c1cccc(Br)c1	96924819	SKZBIPKPHQVLNN-DLXGWHBTSA-N	468.376	3.175	30	40	JGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1	1387149	GLVXBVCWWLYFCK-CEWLAPEOSA-N	459.433	3.386	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1	9020012	ZBUQROKENPBUFF-HSZRJFAPSA-N	450.535	3.304	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CC)c2ccccc23)cc1	9557094	YVLSFPOFDYUCFP-HHHXNRCGSA-N	476.529	3.387	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4c(F)cccc4F)n(C[C@@H]4CCCO4)c3nc12	11690830	FWKBZLKNLUKWQE-ZBMKCLDASA-N	475.455	3.028	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c1	18199017	YMCHKTXKJLNIOD-QKFKETGDSA-N	477.521	3.310	30	40	JGEB	
CN(CC(=O)NCCSc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(C#N)cc1	25536795	WMBVIDCOKQUQQD-UHFFFAOYSA-N	492.932	3.154	30	40	JGEB	
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	64373300	DBRXOUCRJQVYJQ-BZMBVROXSA-N	470.606	3.353	30	40	JGEB	biogenic,in-vitro
Cc1cc(C)cc(-n2nc(C(=O)/C=C/Nc3ccc(Br)cc3)c(=O)n(C)c2=O)c1	100264227	XREPQURDZCKGNJ-CMDGGOBGSA-N	455.312	3.119	30	40	JGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccncc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918178	WRXHDFOIONYSGJ-AQNXPRMDSA-N	463.515	3.492	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102712144	NMFABSUVFBQCRG-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OS(=O)(=O)c1ccc(C)cc1	408891089	LHOUUBFGSKDNNC-PXLXIMEGSA-N	460.533	3.084	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2cccc([N+](=O)[O-])c2)c1	409408441	QQZWFKWMPBBJMM-BSWISCRUSA-N	460.490	3.381	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	9007557	SUCJNTGRCJTYRS-OAQYLSRUSA-N	471.529	3.477	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc([N+](=O)[O-])c4)n(CC(C)C)c3nc12	9191434	CURDUFGGMXHNDZ-SZXQPVLSSA-N	456.462	3.135	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	9926775	QOEXAMCICIKAQC-CHAGWJKLSA-N	490.487	3.121	30	40	JGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(F)cc2)cc(OC)c1OC	18199555	URDKUOWVAUPFLY-RBZFPXEDSA-N	493.491	3.186	30	40	JGEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)C1	25387241	CTFYBQQYSGGXAV-PMACEKPBSA-N	483.590	3.457	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302694	PFTBVMVWABRMRQ-WHFQQUSYSA-N	495.022	3.067	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2276946	UNWZRQMAYPRWKL-LJJBLSSYSA-N	494.544	3.121	30	40	JGEB	
C=CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)c(Cl)c1	3371987	NGIYVWDPGBPDIF-UHFFFAOYSA-N	457.335	3.215	30	40	JGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	3388450	OGHHMAOEEJOAIL-UHFFFAOYSA-N	479.558	3.445	30	40	JGEB	
CC/C(=N\CCN1CCOCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	8951367	CSXYUIXXPYXSEC-ZMOGYAJESA-N	453.490	3.325	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	9335149	OTXKTGMANSNPHQ-UHFFFAOYSA-N	482.345	3.445	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@H]2CCCC[C@H]2C)n(-c2ccc(F)cc2)c1=O	96793284	MHVMPBNDYGYVRJ-KKVUTVBISA-N	491.588	3.245	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	102526102	BYKDSSKCGIJWFF-ZHHPLPSFSA-N	450.535	3.066	30	40	JGEB	
CCCCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	102750141	IJNAZYLICQCCSL-FAJYDZGRSA-N	471.517	3.469	30	40	JGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	118922281	LUJZZFFXIAUOSC-MWKCMWLHSA-N	486.561	3.270	30	40	JGEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br	408566392	FOCHQLITHKOQBD-YEAIFNLESA-N	456.296	3.029	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1OC	408728179	IUCGJMVPLFESSQ-BSPITIOCSA-N	492.313	3.230	30	40	JGEB	
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Cl	409080204	MUTSSAOTERRSFL-GDNBJRDFSA-N	467.927	3.240	30	40	JGEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(F)cc1	409350861	UQOYNQDPIRMCQA-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
COc1ccccc1N(CCC#N)/C(S)=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	3306010	AKKFILLDHNEWTJ-UHFFFAOYSA-N	460.581	3.054	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)oc12	8834973	PZOHKWWXHJQMIO-QFIPXVFZSA-N	480.492	3.491	30	40	JGEB	
C=CCn1c(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1	17708506	JQXZGZFIHSNOSK-QGZVFWFLSA-N	467.016	3.055	30	40	JGEB	
C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	22133030	IPURPAKQHJQIJI-PTKRALEFSA-N	461.609	3.408	30	40	JGEB	
CN(c1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)cc1)S(C)(=O)=O	24715839	GERGVGYKWBLBCW-UHFFFAOYSA-N	496.618	3.328	30	40	JGEB	
COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c([N+](=O)[O-])cc1OC(F)F	25958689	VDJALGDADNCNGX-VOTSOKGWSA-N	472.448	3.434	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1OC	32502616	HHQBVOMVICYGMJ-JITNXMJGSA-N	480.995	3.201	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	35898337	WFYVXASYNUSJTP-KAWZKRMWSA-N	457.523	3.356	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318432	PNPNEMAQYZHSCA-YMYHBSLRSA-N	464.996	3.188	30	40	JGEB	
Cc1cc(C2=NN/C(=N\Cc3ccc4c(c3)OCO4)SC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	8719502	WDUOBENBXMOLFC-UHFFFAOYSA-N	497.602	3.067	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc(C(F)(F)F)c1	9140312	LMJZMXPEYXESBJ-WSDLNYQXSA-N	458.418	3.081	30	40	JGEB	
N#Cc1ccc([C@@H]2[C@@H](Oc3ccc(N4CCCC4=O)cc3)C(=O)N2CCCCN2CCOCC2)cc1	48235823	OOJSZWLJPDZVHI-KAYWLYCHSA-N	488.588	3.128	30	40	JGEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1	107848855	XRFBSFAJBQDITK-AUEPDCJTSA-N	483.363	3.432	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C(=O)NC1=S	408901915	IVBITIPSKQCSJC-GZTJUZNOSA-N	469.950	3.479	30	40	JGEB	
CCOc1cc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)ccc1OCC(=O)O	409336712	POCCWQGXHMSMSJ-NVMNQCDNSA-N	473.463	3.357	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(C#N)c(Cl)c1	9119470	AIOKBBRVQGRENA-UHFFFAOYSA-N	462.959	3.445	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1	16736914	XTDHSKJJKVAFSV-CJZRDCOESA-N	462.546	3.395	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20130592	QXHHBWBHHSEAJC-OAQYLSRUSA-N	484.936	3.037	30	40	JGEB	
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCC#N	59105006	DAFZFWGFZFFESJ-QEIQMOKMSA-N	457.293	3.124	30	40	JGEB	
CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)Nc2ccccc21	59489841	LMEKFXVIDDGKCJ-UHFFFAOYSA-N	457.512	3.316	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316218	ZSHQJDXTVNHMSX-ZRFXMRQPSA-N	450.969	3.193	30	40	JGEB	
Cc1ccc(C)c(N=c2nc(N/N=C/c3cc([N+](=O)[O-])ccc3Cl)[nH]c(N3CCOCC3)n2)c1	408718510	SSAOOJYSWHUQBW-ZMOGYAJESA-N	482.932	3.498	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409354474	FZKJBDANPNFZBN-UHFFFAOYSA-N	476.445	3.489	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	1771460	YXGVIAUFWKBXEM-UBXANZILSA-N	466.584	3.343	30	40	JGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	2644525	LTZVRPNOFQLIAG-NRFANRHFSA-N	477.612	3.058	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	20561036	VZPWBHZLDXJJGH-JBZDTAIVSA-N	457.523	3.270	30	40	JGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c(OC)c1OC	22607063	UODLIDGEXIKSFU-SFHVURJKSA-N	466.538	3.351	30	40	JGEB	
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309060	MZOBUVUSWSXJJE-RRQHQGNBSA-N	480.995	3.419	30	40	JGEB	
COc1cc(OC)cc(C(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	102338649	OFUFARIMBPGZIO-MOHKDSSBSA-N	463.581	3.219	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408723135	NMKWRKBTNOOTIF-VUUXHMSQSA-N	454.438	3.353	30	40	JGEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	408774969	DVUSOFWQMGGOMQ-CKNGIZQFSA-N	466.584	3.425	30	40	JGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1cc(C)ccc1C	3526649	WNCFVEHEAHFWFI-HZHRSRAPSA-N	474.560	3.392	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)cc1OC	4763872	UVUNANGHXYAUIT-YIKPVDIZSA-N	487.549	3.277	30	40	JGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)O	6574303	QSGLUFFYVLHCRO-PDGQHHTCSA-N	464.474	3.116	30	40	JGEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O	8396556	DYJSZIDDSHTVSB-WUXMJOGZSA-N	458.131	3.330	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1	9377576	DOBXEIYDVKCHRU-QFIPXVFZSA-N	495.601	3.484	30	40	JGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1	13985057	YRWNUGBTVCPMIJ-QYFOZDBKSA-N	461.580	3.156	30	40	JGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1	24725840	GQNNKDDMPFIDOS-NSHDSACASA-N	458.323	3.037	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	102523653	WEVRXJFBRDWISO-JBCNATCCSA-N	456.564	3.291	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1	4767198	QSKPBKCTDZXCHQ-MJWYBRSISA-N	456.495	3.468	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	8826911	MSRHLFLWZBPCGY-QFIPXVFZSA-N	480.952	3.207	30	40	JGEB	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1	9263704	IEVCFGPMYDAJEZ-UHFFFAOYSA-N	462.535	3.183	30	40	JGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	20086000	GPOSEZUGPBIBGT-FATZIPQQSA-N	478.505	3.434	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635082	QBEWVDCTLOUKIO-DRXAPLQTSA-N	494.422	3.120	30	40	JGEB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@H]2c2ccc(C(=O)O)cc2)c1	62621093	YBQQKSUZOAPMFL-LJQANCHMSA-N	481.457	3.083	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973132	KFVSXOSWPCRUQV-XXADUYMVSA-N	457.986	3.439	30	40	JGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101303303	SFKMYBGYIVVGMS-SCQYRGFBSA-N	450.969	3.329	30	40	JGEB	
CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)(CC1)CC2)c1ccccc1	102369339	IDHSVNXONMIQRM-SOPJYWNXSA-O	468.686	3.030	30	40	JGEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409298033	VMPQCSTYEGMUDF-LBPRGKRZSA-N	474.311	3.299	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409346328	KHAVVOMCFVWMJY-UHFFFAOYSA-N	491.416	3.388	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	6407355	WGFYPVVTUHSFPJ-AYWGPLOBSA-N	450.535	3.066	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1OC	8904345	DVLHVSLCDWLIMS-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9223000	UWPKBBDZNQOVOA-BYNJWEBRSA-N	471.517	3.087	30	40	JGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9312640	DLIRVDFHEJHZDW-YJBPAFNHSA-N	492.572	3.163	30	40	JGEB	
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9357469	PBFFGNIURUXACM-RTBURBONSA-N	475.549	3.150	30	40	JGEB	
CCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	9882358	LRECBDPRJMVHID-KBKYJPHKSA-N	490.442	3.354	30	40	JGEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)cc2)CC1	12421235	DJHOAODHFXJHBQ-UHFFFAOYSA-N	454.556	3.333	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O	16986844	CWTRIGZNYSBJKV-OLZOCXBDSA-N	495.673	3.156	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057955	SJCCTPVTKCWGMW-JOCHJYFZSA-N	498.963	3.427	30	40	JGEB	
COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1OC	26687428	FWLNGEMLOBCCKN-OEAKJJBVSA-N	488.591	3.294	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	35202715	AELYXPHVQBVSNR-XFPJRNFQSA-N	465.502	3.359	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccccn1	102690561	XNBGYZWEFHINRN-MOBKVPTQSA-N	453.539	3.252	30	40	JGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	102691967	PMOSOQQVMISCMF-MRJHHRETSA-N	456.926	3.485	30	40	JGEB	
N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	3013174	ZUEXDCVKHSECEI-SBUZPKSBSA-N	476.312	3.281	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8859393	VEXJEAVKFDUSCE-XMMPIXPASA-N	462.546	3.470	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nnc1[C@@H]1COc2ccccc2O1	13164312	WHURFSIHFTYZOL-INIZCTEOSA-N	494.533	3.154	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)c(OC)c1	14252013	OVFXPSOEAXGVMH-KBMIEXCESA-N	454.523	3.029	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265270	GUZJWEVTYPPHGV-DEOSSOPVSA-N	480.561	3.313	30	40	JGEB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc(C#N)c(Cl)c1	21274889	SEDMODRUGJKTFX-UHFFFAOYSA-N	492.985	3.070	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506786	SCIVFVAONKORJF-OAVRJRIGSA-N	495.420	3.302	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1	102864205	KFSVGBUEUZRWGA-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
CCCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21	102867297	MVAAGKDYUFMJMU-OAWJJLAXSA-N	473.529	3.327	30	40	JGEB	
CC(=O)Nc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408741860	ODYMXWYNBRWXEE-CTJICSLTSA-N	459.325	3.174	30	40	JGEB	
COC(=O)Cn1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409297196	KMZBXOWZIJKDEC-UHFFFAOYSA-N	453.296	3.477	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12	3365244	PCVKZGCXKPOIJV-UHFFFAOYSA-N	471.550	3.342	30	40	JGEB	
CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8790401	KBYRHFAACISZRS-LKCDIHHPSA-N	453.447	3.026	30	40	JGEB	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(F)cc2)cc1OC	18199526	YQUPBYCAXJAGOB-XOBRGWDASA-N	463.465	3.178	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	19858548	QPMHNDBVAUWGJQ-OREJSRFESA-N	483.542	3.396	30	40	JGEB	
C=CCn1c(CCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)OCC	36644166	SLYMXSQYQJRJKE-UHFFFAOYSA-N	450.520	3.111	30	40	JGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101317235	VJBIWUZSARRDRH-RBAMQADWSA-N	495.667	3.328	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318424	PNPNEMAQYZHSCA-FZVFMAQTSA-N	464.996	3.188	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102533394	XNGYFZKVICOKIS-WOOAAIBNSA-N	459.568	3.151	30	40	JGEB	
Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@](O)(c3cccnc3F)C2(F)F)cc1	2362804689	IHZNNZWWBSMUDL-IIBYNOLFSA-N	488.484	3.334	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)c2C#N)C1	3284228	OKHAAXSKMFWNRN-NVXWUHKLSA-N	451.548	3.275	30	40	JGEB	
COc1cccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccccc4C#N)cc3)CC2)c1	9156543	LLRJBRXSVPWUPQ-UHFFFAOYSA-N	490.585	3.008	30	40	JGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Br)cc(C)cc1Br	9161340	DGVLPJHJMDWTBQ-FPYSRQLISA-N	482.219	3.141	30	40	JGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)c(OC)c1	14252015	OVFXPSOEAXGVMH-DFBJGRDBSA-N	454.523	3.029	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	20175820	CJRAROXHSWAHEL-VYALMSHHSA-N	485.533	3.187	30	40	JGEB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@@H]2c2ccc(C(=O)O)cc2)c1	62621096	YBQQKSUZOAPMFL-IBGZPJMESA-N	481.457	3.083	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	85412773	SKEUWMGUBBMTKC-XMSQKQJNSA-N	483.517	3.478	30	40	JGEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccco2)c2ccccc2S1(=O)=O	9206678	VYMYIZPZJBKMRJ-UHFFFAOYSA-N	481.482	3.256	30	40	JGEB	
Cc1c(/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	12465841	URUJKTHVCBGXKN-QPLCGJKRSA-N	488.573	3.050	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1	20150014	BZOZWYDQRJDCQW-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32503963	GQMYEGJWDDDTMU-SCQYRGFBSA-N	450.969	3.016	30	40	JGEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CCN(C)C)cc1	102924289	QRVMTNWLHBXLLC-MAVBTGMRSA-N	471.539	3.125	30	40	JGEB	
COc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCCN2CCOCC2)C1=O	103370623	MSFDNVPMFPPBPJ-VQAHOFKPSA-N	482.606	3.378	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	107638396	JEFDPMIJYCOZKE-AWEZNQCLSA-N	472.596	3.459	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)s1	225797002	SEIMOHLEGLOIIW-UHFFFAOYSA-N	452.627	3.305	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1	4766976	MZAWYRBJJLNWCF-NJDIQBRYSA-N	469.534	3.500	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	9068845	IRLARGRRQXVVNK-NPJIAGGLSA-N	492.572	3.404	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9272920	BQAKPYZIAZLLCR-DEOSSOPVSA-N	480.561	3.313	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1Cl	9283540	NSPPTWJJCZJMKW-UHFFFAOYSA-N	461.927	3.182	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)oc12	9339455	NYWAMTIMWJCHGZ-YDJIHCHBSA-N	465.462	3.333	30	40	JGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1	9545435	VLUNAFJDHIYVEW-UHFFFAOYSA-N	458.430	3.045	30	40	JGEB	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(O)cc1O	16136741	GWNNAZWCRNMTMP-MSPZFRCVSA-N	466.441	3.457	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20263752	DWLAMUIGTVSKGX-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
COc1ccc(Cn2c(=O)/c(=C\c3cccc(OC)c3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1	28750289	GLVDSQOYNHWBGW-HVXMNXMMSA-N	462.571	3.094	30	40	JGEB	
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)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	119081316	JWRMHDSINXPDHB-PDCLFIFISA-N	494.575	3.441	30	40	JGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCN(C)C)C2=O)c([N+](=O)[O-])c1	9490902	KMNYRWOZILRZCI-VCGVYRDQSA-N	471.539	3.125	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCOC)c2ccccc21	9557173	FOXUSVVURNIWOL-RUZDIDTESA-N	450.466	3.046	30	40	JGEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1	9631190	LXIQJLHNZXMMDO-UHFFFAOYSA-N	451.552	3.435	30	40	JGEB	
COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2OC)cc1	14358442	MBLSDHZDYLQMIH-UHFFFAOYSA-N	495.513	3.450	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	19833469	AJFVMCNJNBUCEW-UBXANZILSA-N	482.583	3.043	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	34857049	WSKWSQUJRUZILU-LPHOPBHVSA-N	457.600	3.190	30	40	JGEB	
COc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	35302462	XIXZFBOPPSXMMD-DNNAEVNTSA-N	477.608	3.057	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	409052410	HAQLSOBZOPMZCG-WJDWOHSUSA-N	470.459	3.171	30	40	JGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)s1	8897591	YWJNNQWIAVKEPR-SFHVURJKSA-N	461.971	3.324	30	40	JGEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(O)cc3O)c([N+](=O)[O-])c2)cc1	9140129	UDEUVHRGMFLKRQ-CIAFOILYSA-N	458.452	3.261	30	40	JGEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)cc1	9424376	HRRXOUBSJHWQKX-JFLMPSFJSA-N	468.517	3.090	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	33834234	UBYLLCXTICKNRO-YIILKADPSA-N	457.523	3.357	30	40	JGEB	
COc1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	409012078	ISESMRGHVFFJIK-YXIVJGLISA-N	456.476	3.479	30	40	JGEB	
Cc1cc(C)n(CCCNC(=O)c2csc(Nc3cc([C@@H]4CCCN(CC#N)C4)nc(C)n3)n2)n1	585294173	OXWBMTSVCBVJCX-LJQANCHMSA-N	493.641	3.322	30	40	JGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC)c1	3319243	FYRUGFAZWBTHTF-UHFFFAOYSA-N	457.335	3.278	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1F	4767205	SLGPQTUFHNJITN-YFZFPPMRSA-N	459.514	3.407	30	40	JGEB	
CCOC(=O)c1cc(C#N)c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc1C	11226634	MODPCBAIDAWRDY-UHFFFAOYSA-N	487.607	3.351	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	13719617	UOIMEWZENAJJAC-JOCHJYFZSA-N	454.571	3.354	30	40	JGEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC)Cc1nc2cc(Cl)ccc2c(=O)[nH]1	14244592	OCBHQQFWYZWRFO-UHFFFAOYSA-N	484.988	3.364	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20263729	FFAFIBHSYPIAMQ-XMMPIXPASA-N	492.528	3.361	30	40	JGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c1	59418561	PKTTYIRRDVBNRZ-ODFZLOHPSA-N	460.555	3.363	30	40	JGEB	
O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	102932165	OGHQQRUAHPERFH-SHHOIMCASA-N	461.543	3.315	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918767	VCFBNEFNDQSRKH-QLDAUJOWSA-N	488.650	3.185	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	409408155	IXYRXDXRRUSBRP-QLLGTGLDSA-N	487.468	3.363	30	40	JGEB	
C=C(COC(C)=O)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	2126554	PFNURIKAZGDCKX-OFAXGOBFSA-N	452.459	3.247	30	40	JGEB	biogenic
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C2=O)cc1	2620631	VIIFGKRSFKMMET-UHFFFAOYSA-N	470.485	3.010	30	40	JGEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc(Cl)cc1	12604481	HVTNNGVLTJVKMN-JOCHJYFZSA-N	498.008	3.252	30	40	JGEB	
CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCC(=O)O	23410722	NTOARWSMUYYLBT-NUGSKGIGSA-N	477.315	3.479	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639139	AZOSFQBVSQGTDY-JFOZHCFESA-N	454.932	3.160	30	40	JGEB	
C=CCn1c(S[C@@H](C(=O)N2CCN(c3ncccn3)CC2)C(C)C)nnc1-c1ccoc1C	78253970	NMKQXIGPCUYRRA-LJQANCHMSA-N	467.599	3.288	30	40	JGEB	
CSc1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95472248	ANJYHSDYNPRWHH-UHFFFAOYSA-N	479.650	3.007	30	40	JGEB	
CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(C#N)c1C	100944489	NQCAHUKPGPHYDD-YBEGLDIGSA-N	452.492	3.301	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c(C)c1	102487352	HTOCGJNOFHTDKU-MOBKVPTQSA-N	468.550	3.394	30	40	JGEB	
C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408564760	FUIGUSMMYMYHTB-AYEZKCMBSA-N	467.909	3.415	30	40	JGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1	408693518	YJHWZWACUXRRLL-UHFFFAOYSA-N	457.552	3.038	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OC	408728463	MSWFJVMTISMKJO-UJTXMJSPSA-N	480.302	3.230	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	8982191	LAQIXELGRVWSSH-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCc3ccccc32)cc1	10188425	UMXYGMXQKGHUHT-VWLOTQADSA-N	453.546	3.483	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	13576492	PJRIWWJTFYODAK-RTOPAQNCSA-N	457.552	3.105	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1	13843522	PSOKAEUBKTUWEE-COPMAWBXSA-N	475.592	3.295	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccccc1O	20310662	NZTTWDVAJTTXFC-NRFANRHFSA-N	456.926	3.346	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1OC	32507502	PCWQUWZOMQYVMQ-FQCZDGKXSA-N	498.985	3.340	30	40	JGEB	
COC(=O)/C(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OC)cc1)=C(\C)N	103072417	WSBCOZUYLVHDFS-HMMYKYKNSA-N	452.536	3.318	30	40	JGEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccccc3I)C(=O)NC2=S)cc1	408757093	ZRZMPMDHHHSDPV-RNDVCUHJSA-N	463.300	3.366	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	408803926	UVPMPTSDVPKQEZ-MHWRWJLKSA-N	485.290	3.145	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1cc(Cl)ccc1O	20309241	YBSQGHQNIMMFGT-LJQANCHMSA-N	462.955	3.408	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32502937	ASSYFXWPSHPIPA-NZEUXEMISA-N	450.969	3.193	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C	35376177	UCMAAUVDPFRGLQ-UHFFFAOYSA-N	465.579	3.484	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304828	CXGHTKMJWJWODN-OEUUXRTASA-N	474.560	3.335	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102864662	HTKKIMJHWVYYKI-BARGBQKOSA-N	451.475	3.083	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OC	408726874	CQOWSODJFOVNEO-CEVDWGBKSA-N	492.313	3.230	30	40	JGEB	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408732726	XWSWMTUBFAUEFL-QFIPXVFZSA-N	479.493	3.481	30	40	JGEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	408811798	WIQOXWPZCOGOJY-CPNJWEJPSA-N	450.447	3.103	30	40	JGEB	
Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409366137	ZMMPDQOIQRHMLB-UHFFFAOYSA-N	484.582	3.427	30	40	JGEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccco3)c2c1=O	9003931	FTYBRCINXMWKQV-AWEZNQCLSA-N	493.632	3.032	30	40	JGEB	
CN(C)c1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Br)cc3)S2)cc1	9088352	ACRUGPCFMDLAKU-QQZPLFJDSA-N	474.384	3.465	30	40	JGEB	
COc1cc(OC)c(OC)cc1/C=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9443228	LVSVYVQLEJADQI-LPYMAVHISA-N	454.932	3.137	30	40	JGEB	
C=CCOc1ccccc1CN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc2c(c1)OCO2	9495034	UEZJFRWYUYPRNY-UHFFFAOYSA-N	477.517	3.378	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccccc1	11859603	TVECOHMJDHFWSE-DJOYVXLESA-N	476.576	3.402	30	40	JGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1C	13624618	YAKQFILGFVVCIJ-UHFFFAOYSA-N	456.520	3.193	30	40	JGEB	
C=CCOc1ccc(C2=NO[C@](CC(=O)O)(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)C2)cc1	15972283	CIQPGJXHJXCLOH-JOCHJYFZSA-N	455.423	3.145	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)cc1	65575779	XFRDMMGQUGAJNX-UNJYKCMZSA-N	498.630	3.142	30	40	JGEB	
Cc1sc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(C#N)c1C	409201950	PCRKDXSUKFJAAB-UHFFFAOYSA-N	468.608	3.380	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1	409407994	OKBVNBUTDMWALV-SNHGZMDHSA-N	465.437	3.463	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCCCn3ccnc3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294646	SWTHNYWUQJKQAY-GOSISDBHSA-N	479.614	3.095	30	40	JGEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	1081801512	HVHFMHDZEZGVOE-PDEZOQIOSA-N	499.475	3.395	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3	3324845	BIZCJHUADNBQFX-UHFFFAOYSA-N	452.850	3.367	30	40	JGEB	
COc1ccc(/C=N/OC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1	8986577	BIWMFFQKZCCWPU-OEAKJJBVSA-N	466.943	3.335	30	40	JGEB	
COc1cccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC	18200558	VAMXKHRKNJUXNB-DIFFPNOSSA-N	451.504	3.100	30	40	JGEB	
CNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1	20220250	UIWAOSZMHWQNLD-RGVLZGJSSA-N	453.318	3.243	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1	32507269	VNNGPIFFTDKRHB-QVYPKILJSA-N	468.959	3.332	30	40	JGEB	
COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1	33772210	JDIPYXNHBPSGDV-VUUXHMSQSA-N	454.438	3.353	30	40	JGEB	
COc1ccc(Br)cc1/C=c1/sc(=C(C#N)C#N)n(-c2ccccc2C)c1=O	33787354	OGLYIMNFQDQUCU-VXLYETTFSA-N	452.333	3.005	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1	36452470	QDGRPTZKCCPFBL-KRWDZBQOSA-N	472.636	3.222	30	40	JGEB	
N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1	39791517	ZTSKAYLSNCHOHG-UHFFFAOYSA-N	459.594	3.377	30	40	JGEB	
O=c1c(/C=N\Nc2nc3ccccc3[nH]2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12	102943964	ZASBVIFGCVRSBJ-OYKKKHCWSA-N	480.517	3.144	30	40	JGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3cccc(I)c3)C(=O)NC2=S)cc1	408761112	HYPNNHLNICECRH-VYXQJKENSA-N	463.300	3.366	30	40	JGEB	
COC(=O)c1ccccc1/N=C\c1cc(I)c(OCC(=O)O)c(OC)c1	408904312	HTPBLXKYJFQLJK-UKWGHVSLSA-N	469.231	3.300	30	40	JGEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)SC1=NS(=O)(=O)c1ccccc1	2032918439	CXEWKALHUQRBRK-IBGZPJMESA-N	475.592	3.049	30	40	JGEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1	3363052	RVVAUORUXLSRNU-FQEVSTJZSA-N	466.519	3.114	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cccs1	6545344	IIALECWUDYOSHT-WLJFKGHSSA-N	488.594	3.338	30	40	JGEB	
COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	9630504	XIXZFBOPPSXMMD-QJTDOHDFSA-N	477.608	3.057	30	40	JGEB	
COc1cccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC	18200561	VAMXKHRKNJUXNB-GTNSWQLSSA-N	451.504	3.100	30	40	JGEB	
N#Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1	25390899	YIQGRTPYXLCMIX-YDZHTSKRSA-N	465.447	3.411	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506462	FZVWAWMJCWEKML-JFOZHCFESA-N	483.384	3.432	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304515	IWTOIHSVMBKWSR-PFXHXHRVSA-N	480.995	3.201	30	40	JGEB	
COC(=O)/C(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OC)cc1)=C(/C)N	103072414	WSBCOZUYLVHDFS-HKWRFOASSA-N	452.536	3.318	30	40	JGEB	
C[C@H]1CC[C@@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103556974	WANWSAWPRCZBGT-HCNNNWNNSA-N	468.594	3.058	30	40	JGEB	
C[C@H]1CC[C@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103556989	WANWSAWPRCZBGT-FVHWACDHSA-N	468.594	3.058	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCC(=O)O)C1=O	409055600	ZTEMPWVQSKQSJD-ATVHPVEESA-N	453.472	3.012	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2286346	XTTKFVAIKQJXMO-WLJFKGHSSA-N	496.610	3.352	30	40	JGEB	
CCOc1ccc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5[nH]4)=C3N)cc2)cc1	3307891	UKWWSPWVNYLHOJ-UHFFFAOYSA-N	489.557	3.479	30	40	JGEB	
N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)c1	4222880	MZBRKZUAKZQPKI-WJFTUGDTSA-N	476.411	3.482	30	40	JGEB	biogenic,in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	8837175	FXKCQKLJOOJKLI-HSZRJFAPSA-N	466.509	3.301	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	9374721	QRNSALVSMSAEKX-SZNDQCEHSA-N	451.475	3.021	30	40	JGEB	
Cc1cc(C)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	9579613	BNRSKNSQFJYJDD-UHFFFAOYSA-N	457.552	3.350	30	40	JGEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1Cl	9950504	ZVAWTGNDNVNOLE-UHFFFAOYSA-N	479.961	3.198	30	40	JGEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	20086002	GPOSEZUGPBIBGT-LFVRLGFBSA-N	478.505	3.434	30	40	JGEB	
COc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nc3ccccc3c2=O)cc1OC	21458997	RYAAQGNIQVOVNL-DEOSSOPVSA-N	464.547	3.303	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506458	FZVWAWMJCWEKML-XWGOGYMWSA-N	483.384	3.432	30	40	JGEB	
Cc1ccc(NC(=O)COc2cc(N(C)C)ccc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409341004	BSORJHWNEJNQAW-UHFFFAOYSA-N	471.517	3.376	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1	9339750	HIFAVEAAKGZBKC-CKNGIZQFSA-N	466.584	3.425	30	40	JGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S1	13143907	GHFDDNKKWIRHCB-JMJNUIHMSA-N	482.518	3.038	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1	14171403	ATCAYIYUYQXZGP-UHFFFAOYSA-N	488.780	3.430	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nnc(Cc3ccccc3)s2)CC1	14671080	SPYWCCHTDYTSPZ-UHFFFAOYSA-N	467.576	3.040	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	20595427	NEYCGFFNVFDSRL-POCHDABASA-N	484.593	3.335	30	40	JGEB	
Cc1sc2nc(CN3CCN(CC(=O)Nc4sc5c(c4C#N)CCCC5)CC3)[nH]c(=O)c2c1C	22786231	AFNAXKGCYUWOFN-UHFFFAOYSA-N	496.662	3.170	30	40	JGEB	
O=C(O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	408932059	SNTNMUZRTFQGRA-CIAFOILYSA-N	466.275	3.342	30	40	JGEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	9329156	NKZUSWOGQKHUJX-FSLHIAPTSA-N	473.529	3.327	30	40	JGEB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	9665899	XYQKDKGHYQRDMF-LJQANCHMSA-N	461.703	3.380	30	40	JGEB	
O=C(c1ccccc1N/N=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1)N1CCOCC1	13574706	WZIOIJCPOQYPRB-COOPMVRXSA-N	498.499	3.286	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2OCC(=O)O)cc1OC	18198017	YYSYDGSLQAEMGC-OYLFLEFRSA-N	476.489	3.174	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2CCCc2ccccc2)n(C)c1=O	96306610	DPFXABZBVOZTMF-MFKUBSTISA-N	495.381	3.275	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O	102535816	BLVGBIANYRCDCD-AYWGPLOBSA-N	468.550	3.481	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)c1	102537835	NTALZCKHIVHKBK-JBCNATCCSA-N	474.941	3.349	30	40	JGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408804956	HQFMJZIEWWFGRG-MHWRWJLKSA-N	470.235	3.036	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409353482	LUTYTDYFZFYMMN-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2358274	JILVWABDLFRJLN-YLJYHZDGSA-N	463.513	3.281	30	40	JGEB	
O=C1Nc2ccccc2/C1=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1	8427523	LTURAPJDQVOZJM-UHFFFAOYSA-N	459.470	3.282	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1C	9302152	BXVUGXNZBBELCF-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557153	MDNNAQIPQOVBJI-QUGAMOGWSA-N	464.493	3.412	30	40	JGEB	
N#Cc1ccsc1NC(=O)CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O	12779573	NKRVYXSFQBLINE-UHFFFAOYSA-N	452.442	3.332	30	40	JGEB	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O	101459042	ZKWRWQBBIRNGEC-HOJAQTOUSA-N	474.502	3.466	30	40	JGEB	
COC(=O)c1cccc(/N=C\c2cc(I)c(OCC(=O)O)c(OC)c2)c1	408904140	FKGITWACNZXFJW-UKWGHVSLSA-N	469.231	3.300	30	40	JGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CC(OC)OC)C2=O)c(OC)c1	8385846	UHPPDBHBPVJTHI-OAFDPHIXSA-N	473.551	3.283	30	40	JGEB	
CCCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21	9222375	HUEPUJPUWFGMOC-SZXQPVLSSA-N	456.462	3.360	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556784	JXUMFTYMOZGGTC-HFJWLAOPSA-N	464.493	3.494	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Br)cc1	13041538	XYVKHSJRPUFYAB-VXAPJYQHSA-N	451.367	3.364	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310292	QIAJWGIUDMMKJZ-QHCPKHFHSA-N	466.534	3.496	30	40	JGEB	
C[C@H](O)[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	59485611	BUWAVRAWKGFIAX-ABEYKCLESA-N	476.614	3.023	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	95483306	YZCUGBPDTFLHIR-JOCHJYFZSA-N	463.465	3.462	30	40	JGEB	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	101388109	PYWKBQPXEZYRDD-OUJBWJOFSA-N	482.299	3.377	30	40	JGEB	
CN1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4F)n3)c2C#N)C1	408582687	OXKJNJUFDNWHIM-UHFFFAOYSA-N	458.544	3.175	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	8816188	TUJKKDMJDZOFHU-DEOSSOPVSA-N	463.578	3.362	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9660451	XUFYPHIRRQIBBS-PEBXRYMYSA-N	463.494	3.123	30	40	JGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1OCc1ccc(Br)cc1	12463394	RTVWIGDCHGSSQE-MMXTWKRJSA-N	492.351	3.433	30	40	JGEB	
CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CCN([C@H]3CCc4cc(C#N)ccc4C3)CC1)O2	13489963	NIYGLRKUBPNXQS-JTHBVZDNSA-N	467.591	3.138	30	40	JGEB	in-vivo
CCOC(=O)COc1ccc(/C=C/C(=O)C(=O)/C=C/c2ccc(OCC(=O)OCC)cc2)cc1	27825301	KXHHZIZWIFZVLC-KAVGSWPWSA-N	466.486	3.435	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2OC)cc1	32504886	XMIZXVFYNWZTPP-PFXHXHRVSA-N	480.995	3.201	30	40	JGEB	
COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2cccc(C#N)c2)CC1	33170200	UQGGGFKNXBQTDV-UHFFFAOYSA-N	460.563	3.414	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	35898302	YLTGYIUETPWPMK-XWRIVVANSA-N	459.514	3.409	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102859166	ILZBAJPTJQEATO-XTNNDJGYSA-N	450.535	3.392	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2276948	UNWZRQMAYPRWKL-CVGPFBNFSA-N	494.544	3.121	30	40	JGEB	
C=CCNc1nnc(SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)s1	9335742	HGGHDMRFBASNAW-UHFFFAOYSA-N	456.391	3.054	30	40	JGEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(OC)cc1	12803681	QEHRXAXVQMXBEY-UHFFFAOYSA-N	481.578	3.338	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C#N)C1	35500484	SUHQRPLRUNNERO-OAHLLOKOSA-N	493.054	3.343	30	40	JGEB	
Ic1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	59502978	PQPYBAXWIOLSCD-DEDYPNTBSA-N	463.327	3.123	30	40	JGEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2ccc(COc3ccccc3F)o2)c1	72278805	AFYVAKVSSZXBSQ-UHFFFAOYSA-N	462.477	3.485	30	40	JGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	223204093	KGNCNPXTPRATSP-JTQLQIEISA-N	463.006	3.271	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)o1	408720786	DDCOHNLQXFALOD-MYKKPKGFSA-N	490.411	3.362	30	40	JGEB	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408732500	VWIPCCIOAWFIRT-NRFANRHFSA-N	465.466	3.090	30	40	JGEB	
COC(=O)COc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409403910	JLHSBELUPHJRAR-UHFFFAOYSA-N	488.456	3.414	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1832065	CQZYCMNDSNQYSG-WLGHQHAYSA-N	488.565	3.198	30	40	JGEB	
O=S(=O)(O)CCCn1/c(=N/N=C/c2cc(Br)ccc2O)sc2ccccc21	3102834	IJJRXLJPSOGMCD-QPCLUCCGSA-N	470.370	3.384	30	40	JGEB	
N#CC(C#N)=c1s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1	3286196	OWRUZZRYKPZFQN-CFRMEGHHSA-N	490.523	3.312	30	40	JGEB	
CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC#N	3348807	JLYXBNDOGUFDEO-QGZVFWFLSA-N	479.352	3.030	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	8441614	KPNHESHFHRADPU-GAJHUEQPSA-N	481.501	3.232	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	8896932	OVPUXIKEGQVZDD-HSZRJFAPSA-N	498.963	3.412	30	40	JGEB	
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccccc3)n(-c3ccccc3)c2=O)cc1	8951688	LVLOEWKQNHZNOL-LTARVJGMSA-N	481.577	3.117	30	40	JGEB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3C#N)ccc2OC)cc1	9130231	DGSMULVYBWXWDJ-UHFFFAOYSA-N	467.503	3.394	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9425247	UIAWYHVCJNGOJT-QHCPKHFHSA-N	486.480	3.418	30	40	JGEB	
Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	11336297	CMEWOGKRFWKUNV-KRWDZBQOSA-N	455.536	3.225	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N	11614278	SUDLZWMQKNVLRB-LHMUZUIKSA-N	474.652	3.426	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2CC)cc1	13843528	NIDDXWDFYBKOTJ-COPMAWBXSA-N	475.592	3.295	30	40	JGEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC=C(c2ccccc2)CC1	67342010	HNRWRMFTRNZMEI-VXKWHMMOSA-N	467.616	3.035	30	40	JGEB	
N#Cc1cccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(F)cc3)cc2)c1	77353600	TXLCAERLQMCZPR-ILBGXUMGSA-N	459.477	3.411	30	40	JGEB	biogenic,in-vitro
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)cc1OC	102009368	UVUNANGHXYAUIT-ZTHZXAOBSA-N	487.549	3.277	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102878277	KQZRORIAIMJNAU-WOOAAIBNSA-N	459.568	3.151	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)O	409356689	HCNQYKBRKSHMOG-UHFFFAOYSA-N	496.701	3.262	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	8835844	LHSUXBUDFOZBEH-NRFANRHFSA-N	466.563	3.005	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c1	9121162	ZBDZZIUDURCWSW-UHFFFAOYSA-N	450.948	3.301	30	40	JGEB	
N#Cc1c(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)sc2c1CCC2	9644006	LGUIKGNAMLJOGV-UHFFFAOYSA-N	484.582	3.396	30	40	JGEB	
COc1cccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1	13070116	ZKYMPHMOULYFGE-UHFFFAOYSA-N	458.584	3.017	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	20175572	CFWYNVXCYPBIRV-OAQYLSRUSA-N	485.537	3.162	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20219703	CHZJUOFJYHRARG-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	26979208	AUDPKCCPWYXNEV-XTLNBZDDSA-N	478.557	3.070	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	33729051	JJOBZQJBQLUDJB-RFVSGWPVSA-N	459.514	3.409	30	40	JGEB	
COc1cc(/C=c2/sc(=C(C#N)C#N)n(-c3ccc(C)cc3C)c2=O)cc(Br)c1O	35131976	WOQCQZMPZGZNQT-DJKKODMXSA-N	482.359	3.019	30	40	JGEB	
C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)[C@@H]1C	59489838	DYEWIURUKITHER-ZIAGYGMSSA-N	457.512	3.172	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304511	IWTOIHSVMBKWSR-PPFPCCQSSA-N	480.995	3.201	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102714614	WLMKTVXANSWENJ-JBCNATCCSA-N	472.513	3.225	30	40	JGEB	
CC(=O)Nc1ccc(/C(C)=N/N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)cc1	408720969	HOCUFCCAFFWEED-KBKYJPHKSA-N	481.314	3.157	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O	409053175	YIBIVLKHDYIMQB-BOPFTXTBSA-N	454.460	3.470	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409352537	WLRKFMHYNBXXPP-LBPRGKRZSA-N	490.310	3.086	30	40	JGEB	
C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089051	FITFJYXJRDHVFM-QONKUUECSA-N	494.632	3.365	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1C	8988168	GCFCDOHFRXXSKX-FQEVSTJZSA-N	457.527	3.240	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C	9070728	XWWRQXYFDNSLPK-LJQANCHMSA-N	459.930	3.211	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	13127249	ZSFNZWLBWIWGQV-QFIPXVFZSA-N	454.523	3.330	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCCC2	36447022	CLAFYTODAQJIOI-UHFFFAOYSA-N	478.665	3.285	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(C)cc1	96306022	PIEOWIZSAUQJDB-WIYYLYMNSA-N	459.531	3.460	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	102557811	NQJFZVVIOZDKDO-UPKQVVFYSA-N	471.550	3.276	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1	102701717	NTMSZQHUHVDLNW-HOGKFDNTSA-N	452.507	3.186	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102707364	JSPPRNMABOMJOR-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
CCCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3ccccc3nc21	102920492	YKWICLLNJIVYBJ-MEFGMAGPSA-N	456.462	3.360	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1	409407840	IKYWYANFFOPLFW-UKHKZRGMSA-N	487.468	3.363	30	40	JGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8895695	LLWAQFVZIDQXHA-HSZRJFAPSA-N	484.549	3.378	30	40	JGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(Cl)c(Cl)c1	9139112	CLFLRQIRPYFHAE-RGVLZGJSSA-N	459.311	3.369	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCN1CCOCC1	20171525	HPZWIVDSEROZRV-ZOGNMOHXSA-N	462.546	3.395	30	40	JGEB	
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)cc1OC	20714214	PMEZLCPUPCMGHF-YDZHTSKRSA-N	466.534	3.113	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Br)cc2)cc1	102888797	BFQIJWIHJVCHIN-YDJIHCHBSA-N	490.350	3.278	30	40	JGEB	
COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(N)=O	409403951	NWPQZRAUYKGUIB-UHFFFAOYSA-N	462.893	3.472	30	40	JGEB	
C[C@H](OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)C(=O)NCc1ccc2c(c1)OCO2	2643886	SJIHAFXWFLJDBU-XEHSLEBBSA-N	464.396	3.334	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc3c(c2)OCO3)C1=O	9296146	NFGIQCPIAFETMV-WQRHYEAKSA-N	453.472	3.285	30	40	JGEB	
CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(O)c1	9310251	RERSIOGCQNLQOZ-KOEQRZSOSA-N	462.558	3.450	30	40	JGEB	
COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCCc2[nH]nc(N)c2C#N)cc1	9319500	HCXUDDIABDXTCV-UHFFFAOYSA-N	455.522	3.147	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)c(OC)cc2OC)c([N+](=O)[O-])c1	9442993	KIAZSJFKSMYFLQ-FYJGNVAPSA-N	466.516	3.097	30	40	JGEB	
CCOc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1	9851153	KYQAOHPPBULUJQ-LFVJCYFKSA-N	456.568	3.175	30	40	JGEB	
O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	12930763	FACBTSKEHXBGMS-UHFFFAOYSA-N	454.555	3.114	30	40	JGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc12	17419139	IXFGOZFADMXDQJ-DAAAGMOKSA-N	496.633	3.248	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	18198490	RKHKEEDXXZFWEG-DMZKTXOQSA-N	493.476	3.333	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)o1	20219718	AZELFTLTHYIUDI-HXUWFJFHSA-N	457.527	3.240	30	40	JGEB	
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O	43226805	SHBAKEKBTCPUFI-QLBRKBSLSA-N	481.634	3.469	30	40	JGEB	
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101312048	PXSBQWQWNNWJJA-UGJKGHESSA-N	450.969	3.329	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313415	ORHDPBGILKOXNK-ZHHPLPSFSA-N	466.509	3.144	30	40	JGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408742870	TVJNUXOXGLZMCG-UMXKZIAQSA-N	461.297	3.432	30	40	JGEB	
CCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409405196	NEYGZIPYDAOOEQ-MWDDYTRKSA-N	481.730	3.185	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	8836413	HSUNNXMGTBVHBK-COUQNMRISA-N	462.550	3.415	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	9042806	FBBMJTIUHPEHJZ-NXLSWJSLSA-N	478.545	3.014	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	20292213	KIEYXXMQBYHFQB-QFIPXVFZSA-N	452.507	3.084	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32501577	XCYNEGNMODDMNF-HPTAAFKRSA-N	466.987	3.361	30	40	JGEB	
N#CC(C#N)=c1s/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(Cl)cc1	33688166	KCQOUUUMLWNXPE-LPYMAVHISA-N	491.960	3.478	30	40	JGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102595129	AZRNGYMLGLJAFM-GHNGSUTGSA-N	480.458	3.152	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)c1	102745364	IVGYDEZXEPHJJA-NHFXJNLRSA-N	482.562	3.486	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	103622658	AFYZOVZYJVVPEL-MRJHHRETSA-N	471.506	3.179	30	40	JGEB	
N#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cc1	3398582	GCORJPPRDFCPOV-MRXNPFEDSA-N	493.570	3.465	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)o3)oc12	9270779	UBAFJUNXTKCUHP-JBCNATCCSA-N	466.490	3.097	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc2c1=O	12884629	XYKHRFMATAOUOM-UHFFFAOYSA-N	484.603	3.098	30	40	JGEB	
COc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc([N+](=O)[O-])c1O	13286281	FRAATUKJYPYANY-CUNLUVCHSA-N	470.507	3.379	30	40	JGEB	
Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12	13593229	CEQXJYZNRGDEGL-LGJNPRDNSA-N	467.961	3.232	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC	20219333	TUPHQQMJMNZALJ-HSZRJFAPSA-N	482.533	3.005	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1C	20219702	NTXHKZVNPXYPGC-NRFANRHFSA-N	453.539	3.257	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)c1OC	20309176	PQFZOFWWQSBEOX-LJQANCHMSA-N	460.914	3.203	30	40	JGEB	
COc1ccc(-c2nc(SCC(=O)NCCSc3ccccc3)[nH]c(=O)c2C#N)cc1	30587758	TVODDJBLBPLHRV-UHFFFAOYSA-N	452.561	3.318	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc([N+](=O)[O-])c2)cc1	97840658	WBFGHIVMPJTOSK-ZNTNEXAZSA-N	464.503	3.452	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313416	UTBUZTPTUSCHSW-QNWGQDPCSA-N	466.968	3.029	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1	102491735	XSVVSDIMYJEWQF-ASBZNUFUSA-N	483.366	3.389	30	40	JGEB	
O=C(O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)O)C(F)(F)F)C(F)(F)F	1848350210	PRGULHYRXKBQII-ZXZARUISSA-N	472.081	3.466	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	9192283	AUIVSIKIBKWSSB-XMMPIXPASA-N	480.561	3.480	30	40	JGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)cc1	9303546	VEXGJSYAJJQFMP-SVOCCOSCSA-N	495.560	3.136	30	40	JGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557201	YWUVKJKHZYSDGP-XRHLQHRESA-N	476.529	3.282	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	17162442	CMHYTBKQNWLRGG-JOCHJYFZSA-N	454.498	3.053	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102857917	ZXNIIEKYCMLKEY-PJAZINMSSA-N	453.491	3.400	30	40	JGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	1431785	MUJXGMWARSVMMC-GTQRCTGISA-N	469.490	3.099	30	40	JGEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	2245278	YFKUGIMDIUQROB-ZHZULCJRSA-N	485.679	3.241	30	40	JGEB	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cnn(C)c2C)C2=C(CCCC2=O)N1	8450331	UKSDYXCDGNPVQT-IBGZPJMESA-N	456.344	3.493	30	40	JGEB	
N#Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1	8776146	NSAURBGCEZEBBC-UHFFFAOYSA-N	468.517	3.033	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1cc2ccccc2o1	8835272	MEHMVWLWEMQYEL-QFIPXVFZSA-N	450.466	3.482	30	40	JGEB	
C/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C(\C)c1cccc(OCC(=O)O)c1	9493109	PHCAJXYJFFIRIV-UGWZGHHPSA-N	490.488	3.111	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(Cc2cccs2)c1C	13121444	LXALILSWNILLKL-UHFFFAOYSA-N	460.563	3.393	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12	13149646	GTHCGJPFMXDVKE-UHFFFAOYSA-N	487.541	3.109	30	40	JGEB	
Cc1cc(C)cc(OCCN(C)C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	16175363	FJVPYCSKLMSOMZ-UHFFFAOYSA-N	455.580	3.113	30	40	JGEB	
N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1	33047985	IUAPGOBLDMTHFI-UHFFFAOYSA-N	454.777	3.481	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cccc(OC)c21	100909974	MICPUYOBRFLYLH-VHXPQNKSSA-N	469.588	3.260	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102857103	LSXHRAKOEKIUKL-AYWGPLOBSA-N	460.534	3.173	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	102863878	DINJRNYYNKIYGX-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(OC)c1	1531275598	RLDZEIDZXBBUGF-BTIIEKFUSA-N	487.354	3.427	30	40	JGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(I)cc2)ccc1OCC#N	3283488	JWRVUFRKEGJPHU-YCRREMRBSA-N	492.269	3.397	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c2C#N)C1	3376366	ZPVFWMYIXXBYOG-HNNXBMFYSA-N	487.603	3.325	30	40	JGEB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1N=[N+]=[N-]	5080745	BGFLXDJWUSEZOP-HQZQWKOLSA-N	461.496	3.233	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)c1OC	9271686	USQKTDYYJHZYML-NRFANRHFSA-N	478.549	3.108	30	40	JGEB	
COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(C)cc3)c(=O)n2-c2ccccc2)cc1	9909734	RQBAISTYVBEXHN-QCKPYFJXSA-N	467.550	3.358	30	40	JGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1cccc(I)c1	12935701	IHGMSKJLEFKSKU-UHFFFAOYSA-N	469.304	3.014	30	40	JGEB	
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	13041532	IGYDGGFRFQEQOF-NMQZXRHPSA-N	481.393	3.373	30	40	JGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(OC)c3)S2)ccc1OC	15944918	MHEDAWDLVXDVBH-QMFLXTPQSA-N	456.524	3.053	30	40	JGEB	
Cc1ccc(S(=O)(=O)NC2=C(n3cc[n+](CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1	17145593	YCGPEXYEZIEOKG-UHFFFAOYSA-O	464.567	3.356	30	40	JGEB	
CCOC(=O)COc1cc(Br)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408749591	HXHKRLNHXYOXCV-ZBKNUEDVSA-N	453.249	3.149	30	40	JGEB	
COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O	408995369	BUPNLGREEXHLQX-MQXJPVLKSA-N	494.519	3.377	30	40	JGEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	409181341	BCHDYARFDCIZRH-ZCOIRKDISA-N	482.448	3.270	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	409408810	LRRANZCWPINYJR-PCNTZYQVSA-N	474.469	3.174	30	40	JGEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC	8917547	XONXSJFGDHSNEK-HXOBKFHXSA-N	495.553	3.489	30	40	JGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	9312517	MFXRYHDSTPFYNW-AYWGPLOBSA-N	464.518	3.006	30	40	JGEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccc(Br)cc12	9428594	WAUYHDCKRKPFQI-NRFANRHFSA-N	461.312	3.190	30	40	JGEB	
COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC(F)F	12870973	OWCWBFCPNDILEX-KRXBUXKQSA-N	453.463	3.214	30	40	JGEB	
O=C(NCC#Cc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	14169871	NOZJYEIHVIIXLB-UHFFFAOYSA-N	450.482	3.274	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	18203694	HSYLKWOGXFYBKR-HSZRJFAPSA-N	482.533	3.005	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1	20569523	MZAWYRBJJLNWCF-JYYJXNPCSA-N	469.534	3.500	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)o1	102609837	ARBHAHDGRDGWPH-MOBKVPTQSA-N	472.513	3.268	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108041821	IOIOTCXWCORXCX-OAQYLSRUSA-N	495.605	3.284	30	40	JGEB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	708064	DLWHSWMQKUVFPL-VIOUFKKBSA-N	451.478	3.397	30	40	JGEB	
COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc(C#N)c(C#N)nc32)cc1	1907191	HTJVMRFLWBUXTM-UHFFFAOYSA-N	478.921	3.300	30	40	JGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NC)ccc1Cl	3320012	UGDPKARKLSHGRC-UHFFFAOYSA-N	457.335	3.278	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3scc(C4CC4)c3C(=O)OCC)cc2C1=O	8883287	MFRIKLPKLQPXEX-UHFFFAOYSA-N	482.514	3.380	30	40	JGEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cc1	12693663	ZUELIZDLOQDXPC-UHFFFAOYSA-N	460.987	3.280	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13451965	YZDJTORJSMQTQU-HSZRJFAPSA-N	478.545	3.082	30	40	JGEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	20609737	WANWSAWPRCZBGT-CYBUKMJSSA-N	468.594	3.058	30	40	JGEB	biogenic
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408567665	HCENIYDQHAQLEM-JYRDAUFZSA-N	486.322	3.038	30	40	JGEB	
CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409289866	IOGRIOZHMYQEHC-UHFFFAOYSA-N	487.354	3.358	30	40	JGEB	
CC(C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409405532	OGMQZIPELARLPH-MGBSGCIJSA-N	450.276	3.219	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCOCCO)cc1	8438676	AJPXDZKMAXGHRB-IBGZPJMESA-N	460.324	3.345	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCCCC)c2ccccc21	9461634	RLWNTTAAYLDUIV-VWLOTQADSA-N	454.523	3.226	30	40	JGEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nnc1C1CCCCC1	9492393	PQXFYVNYLFOANB-QHCPKHFHSA-N	468.583	3.102	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	20100932	YIKAYMXQBQLPHA-HXUWFJFHSA-N	468.466	3.423	30	40	JGEB	
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	57061419	MSKCOSNECMKNJB-IBGZPJMESA-N	471.517	3.017	30	40	JGEB	aggregator
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1C	102882635	UXXRMRXZLJZMTM-JBCNATCCSA-N	456.564	3.209	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O	409407327	MFVXZQURODEOJN-ZGAQPHEGSA-N	497.729	3.104	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	8926897	HTGHXARVOTZRQZ-QHCPKHFHSA-N	450.535	3.304	30	40	JGEB	
C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nnc1[C@H]1COc2ccccc2O1	9253354	OXORFVBXXXQJER-MRXNPFEDSA-N	468.564	3.296	30	40	JGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	9281991	BALAFBDXPWTGEF-QHCPKHFHSA-N	465.550	3.027	30	40	JGEB	
CS(=O)(=O)Nc1ccc2c(c1)[C@@H](O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2	13489964	NIYGLRKUBPNXQS-GGAORHGYSA-N	467.591	3.138	30	40	JGEB	in-vivo
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32507293	XBYGCJWZGNTZMZ-RLKXQLGISA-N	468.959	3.332	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2ccc3c(c2)OCO3)cc1OC	85413432	OAZVMTODXGIVPA-HSZRJFAPSA-N	480.517	3.107	30	40	JGEB	
CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1	3168530	VCBSCHVKIUGERP-NJNXFGOHSA-N	454.939	3.388	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1	3405345	XTWVUYKPPJATJE-UHFFFAOYSA-N	468.760	3.121	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9041600	AWXYJQIWXNKKRB-JOCHJYFZSA-N	462.550	3.490	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9375082	JIUNKSJKJMAUEH-QFIPXVFZSA-N	463.465	3.462	30	40	JGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@@H](C)C[C@H](C)C1	20416485	LSOFEFTWRUJROZ-IRXDYDNUSA-N	495.646	3.166	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1	34881880	FWFZAMPMFGHKIA-UHFFFAOYSA-N	455.971	3.456	30	40	JGEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(C#N)cc1)CC2	1549166747	HLJVSKBBGCBJFZ-QHCPKHFHSA-N	458.562	3.269	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	8996739	XHVVHORJPFUBJO-HOGKFDNTSA-N	484.549	3.094	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OC)c(CN3CCOCC3)c2)cc1	20606222	OZDMVNUVNWBXTR-XMMPIXPASA-N	478.545	3.277	30	40	JGEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1	25921718	FDWRSQXZSPFFNK-UHFFFAOYSA-N	450.539	3.239	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32507713	VEZLXMOCRLVHOQ-JFHYSVCESA-N	480.995	3.201	30	40	JGEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	58160540	RTGFUIZKTNOZFA-AWEZNQCLSA-N	467.378	3.199	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316329	JJROGJFBWKAVPK-VLWKVARASA-N	468.959	3.332	30	40	JGEB	
CN1C(=O)[C@@H]2[C@H](N=C(Oc3cccc(/C=N/c4sc5c(c4C#N)CCCC5)c3)N2C)N(C)C1=O	409336673	PEMMXNQEWRFJRQ-GSZJZDTNSA-N	476.562	3.148	30	40	JGEB	
Cc1ccc(NC(=O)COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])cc1	409404482	DASFMEWQPSWIDZ-WWLNLUSPSA-N	474.473	3.062	30	40	JGEB	
CCOC(=O)c1ccc(NC2=C([n+]3ccccc3)C(=O)N(Cc3ccc(OC)cc3)C2=O)cc1	2388179	NIYPUONYNVAMTP-UHFFFAOYSA-O	458.494	3.009	30	40	JGEB	
CCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1OC	4156851	WMQJEAXNORJDPA-MFKUBSTISA-N	467.505	3.444	30	40	JGEB	
N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)c1	5398440	HZVWZGALUDPJPK-RAUXBKROSA-N	464.576	3.010	30	40	JGEB	biogenic,in-vitro
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	9129218	QBKPGLZQFPEGTG-QNGOZBTKSA-N	454.548	3.350	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	20134040	VXASEKTUPOKLSY-JOCHJYFZSA-N	484.549	3.251	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20218903	YUUHGOOEBBHKMI-NJFIGMEYSA-N	496.560	3.387	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507538	TWBGUYOKHVYKET-ACDXOUECSA-N	470.494	3.429	30	40	JGEB	
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@]23C=C(C(C)=O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3	104073724	MKWCGNQXTDICNG-UAXNQTBCSA-N	460.567	3.496	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O	409405970	JBKHYWUWEIIRGP-RJVLYZLMSA-N	470.117	3.067	30	40	JGEB	
N#Cc1cn(CCNC(=O)NCc2cccc(Oc3cccc4ccccc34)c2)c(=O)nc1O	1682238127	PRILMGSIVRUJOG-UHFFFAOYSA-N	455.474	3.265	30	40	JGEB	
COc1cc(/C=C/C(=O)N(CCC#N)CCC#N)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3305084	ZWZFKOTYXSRDQJ-MDZDMXLPSA-N	494.573	3.124	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)NC/C(=N/Nc2nncc3ccccc23)c2ccccc2)cc1	12349748	YGHJBZZWKDMHHI-NFFVHWSESA-N	474.546	3.383	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)cc1	12599389	KKAJYXQXHCRLLA-UHFFFAOYSA-N	475.599	3.403	30	40	JGEB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1	16638861	NQCPBNSRZGCHLC-UHFFFAOYSA-N	475.596	3.089	30	40	JGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc(N)nn32)cc(OC)c1OC	18200850	ANBIIXJZQXLVTF-WYRIXSBYSA-N	453.524	3.363	30	40	JGEB	
CC(C)C(=O)N[C@@H](Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1)C(Cl)(Cl)Cl	26967436	HEGJFKGZKMCAKQ-DXTYMXQBSA-N	455.791	3.140	30	40	JGEB	
COc1cccc([C@@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)N(C)C)c1	28840867	QDFMGUHPUCGMDE-OAQYLSRUSA-N	463.538	3.450	30	40	JGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OCC	408882003	MTQHWMSVQUGTGN-XDHOZWIPSA-N	474.320	3.401	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N	409285759	XEWAIUWQTCHDPV-UHFFFAOYSA-N	457.284	3.269	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ccc(O)c(O)c3)C[C@H]1C)C2=O	604405091	WFXUVBWWHZRUNY-YYUOZPCZSA-N	473.909	3.407	30	40	JGEB	biogenic
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]23C=C(C(C)=O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1CC3	4974672	MKWCGNQXTDICNG-WDOJLOSGSA-N	460.567	3.496	30	40	JGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1	8741863	MEKCQGVWBWLOML-XYHOIZSOSA-N	461.341	3.408	30	40	JGEB	
C=CCN1C[C@@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	11592907	KORNTPPJEAJQIU-XKCSPQBFSA-N	451.615	3.194	30	40	JGEB	in-vitro
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@H]2CCCC[C@@H]2C)cc(C#N)c1=O	13074266	KFCWCZGJUJTFGM-JTSKRJEESA-N	483.540	3.200	30	40	JGEB	
COc1cc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)ccc1O	18198115	USNOOYSCJIIBEN-PSLXWICFSA-N	478.505	3.434	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20029290	MOYNTYBUTTWQDK-QFIPXVFZSA-N	484.524	3.144	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O	409076385	AUHGWGAQOPJFPU-QPEQYQDCSA-N	456.314	3.121	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)c(OC)c1	4787705	CTIRFMRWNXVNFA-DYHNYNMBSA-N	487.549	3.277	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c1C	9178389	ZYENTYVYEBVMOK-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c1C	9963664	LWAHRWQVCGPZPS-LXXRFIIISA-N	479.986	3.248	30	40	JGEB	
CCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S	33383929	OQXLFJZEZUQEIS-DEDYPNTBSA-N	497.621	3.252	30	40	JGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	409143511	CHFMEYCLQMALDN-CQSZACIVSA-N	490.329	3.261	30	40	JGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409359150	WEWVIJOBAFIAGI-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
O=C(/C(=C\N1CCOCC1)c1nnnn1-c1ccc(Br)cc1)C(Cl)(Cl)Cl	8445446	WMHRPDFEJQYMAP-FMIVXFBMSA-N	481.565	3.037	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCCCC4)CCCCC3)CC2)cc1	9752446	SBNJXDQSFGUZKW-UHFFFAOYSA-N	472.655	3.264	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C)n(-c2ccccc2)c1C	21527103	GEAZGZFMVHCKFJ-UHFFFAOYSA-N	483.528	3.327	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	35877322	IILJPGZHKBFMEV-XFPJRNFQSA-N	465.502	3.278	30	40	JGEB	
COc1ccccc1N1CCN(C/C(O)=N/c2nc3ccc(S(C)(=O)=O)cc3s2)CC1	36646462	IYFGQCUTOMAAPP-UHFFFAOYSA-N	460.581	3.119	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318756	QMJZLOULHKSYNP-LNQCCUSDSA-N	450.969	3.193	30	40	JGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)c(C)n1	102752487	FSTKFOHUWYYSAR-MOBKVPTQSA-N	452.555	3.254	30	40	JGEB	
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S	2705465	OQXLFJZEZUQEIS-MOSHPQCFSA-N	497.621	3.252	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1	4763609	DVQVKZAYPXBBLE-QPJICYPMSA-N	471.550	3.276	30	40	JGEB	
N#CCCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21	5981455	WJGDYZZYXLZCTE-GOSISDBHSA-N	460.625	3.390	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)oc12	8834972	PZOHKWWXHJQMIO-JOCHJYFZSA-N	480.492	3.491	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1)c1ccccc1	8951695	HTYBYJLQQVNQKF-YPSOSYAVSA-N	496.548	3.188	30	40	JGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2)OCO3)C1	9042509	PUHLJWSHZZYPOK-CMDGGOBGSA-N	454.499	3.004	30	40	JGEB	
C=CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O	11148383	RNBYFFMAFLOFML-MRXNPFEDSA-N	483.681	3.025	30	40	JGEB	
C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)s1	12745358	RQZNFAMOZZOEEI-UHFFFAOYSA-N	460.647	3.445	30	40	JGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1	12757816	HLGOVJVEJJFIKB-FQEVSTJZSA-N	487.350	3.360	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	20265376	RAHWQBJFQCOZOU-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
CCCCn1c(N)c(N(CCC)CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c(=O)[nH]c1=O	24903167	VYASGOCRMZCTCR-HMMYKYKNSA-N	453.587	3.016	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	33744883	WIDOICNHYXLUJD-UHFFFAOYSA-N	479.562	3.302	30	40	JGEB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)cc(OC)c1OC	34838786	BCHWBLZCQCZYDC-XDHOZWIPSA-N	467.503	3.050	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102368850	FBXDSLNWCYHJJU-ZHHPLPSFSA-N	495.532	3.136	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC	102725051	OAJYHXJCKQLMIH-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408537731	WVJZRWDIXYJXMX-INIZCTEOSA-N	458.268	3.227	30	40	JGEB	
N#CCc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1	854567	KPENTTJLXBKVSG-UHFFFAOYSA-N	450.476	3.495	30	40	JGEB	
CCOC(=O)[C@H](C#N)C(c1cc(Br)cc(Br)c1O)[C@@H](C#N)C(=O)OCC	6547707	WGQYGTKKJRKZCG-VXGBXAGGSA-N	488.132	3.407	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	8441623	KPNHESHFHRADPU-HXOBKFHXSA-N	481.501	3.232	30	40	JGEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OCC	8917548	XONXSJFGDHSNEK-GAJHUEQPSA-N	495.553	3.489	30	40	JGEB	
CC1(C)Cc2c(sc(NC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2C#N)CO1	9306279	WWTOMYWEMYDNPW-UHFFFAOYSA-N	460.581	3.009	30	40	JGEB	
Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	9350012	AKISZUHEAZIOKR-XYRMDKOISA-N	482.521	3.257	30	40	JGEB	
C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21	9872043	JLKGUQCBUVSHLT-DEOSSOPVSA-N	464.547	3.262	30	40	JGEB	
Oc1ccc(Br)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	15228190	RCBHZKFHAKNNCR-ZVHZXABRSA-N	484.358	3.234	30	40	JGEB	
CN(C)c1ccc([C+](c2cnc(N3CCOCC3)s2)c2cnc(N3CCOCC3)s2)s1	16186589	GDXBGWZNWGMGTH-UHFFFAOYSA-N	476.673	3.419	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	20264275	HSTSKGVDEBDQHM-QFIPXVFZSA-N	452.507	3.063	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	20562119	YHMWXTIQPNOAHL-ONTRVFCTSA-N	459.514	3.409	30	40	JGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	102745663	VPJHPRILCXMWJE-NHFXJNLRSA-N	452.898	3.452	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1	102882316	KBIFUXCUDNPLRI-ZHHPLPSFSA-N	492.601	3.386	30	40	JGEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(/C#N)C(=O)N1CCCC1	105754768	NZGAOJMWUAWTRB-ZJTSRVKDSA-N	494.414	3.095	30	40	JGEB	
C#CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408565531	CECVZVFIZKOVOE-ZHUQFMPJSA-N	456.296	3.029	30	40	JGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c(I)c2)S1	409089491	JHHCAERBLBSJSV-LCYFTJDESA-N	487.315	3.345	30	40	JGEB	
O=S(=O)(N/N=C/c1ccccc1I)c1ccc(Br)cc1	2737495	NNMWBWOCAWIPOQ-CXUHLZMHSA-N	465.110	3.366	30	40	JGEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1	8871168	AUSBWWPJNASMSR-HXUWFJFHSA-N	455.971	3.464	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	9849883	AGIJNPKUPKUXJZ-PTCVCPFRSA-N	468.487	3.412	30	40	JGEB	
CCOC(=O)[C@@H]1SC(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)=NC1=O	12752613	VZTUMSFJDKBBQW-GOSISDBHSA-N	488.566	3.397	30	40	JGEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	13426855	FGIVFEKNMXPTAU-QHCPKHFHSA-N	499.633	3.200	30	40	JGEB	
CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nnc1C1CC1	17769260	NOJJNRPXERJWKJ-UHFFFAOYSA-N	476.628	3.157	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20101748	QSXBWMJLKKCRDW-FQEVSTJZSA-N	468.466	3.423	30	40	JGEB	
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	20175727	HVTWHMATUFAYLQ-LSHDLFTRSA-N	465.329	3.398	30	40	JGEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20265226	HQFFNTIWVSDLII-QHCPKHFHSA-N	450.535	3.384	30	40	JGEB	
CCn1c(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)nnc1-c1ccco1	21181425	PXJUHRIAEDEUOL-UHFFFAOYSA-N	457.487	3.279	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc(Br)cc1	101062550	RFAQKUWMGPNDNG-SELCWUDQSA-N	477.380	3.265	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313499	HBBQBBRNMIKENU-NPJIAGGLSA-N	492.572	3.404	30	40	JGEB	
O=C1CSC(N/N=C2\S[C@@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)=N1	102844986	JTPSSJDOXUQZLL-HGFVNXKRSA-N	482.587	3.365	30	40	JGEB	
N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	3312943	RBYNHMVUTQXFOX-QFIPXVFZSA-N	475.526	3.084	30	40	JGEB	
COc1cc(/C=N/n2c(O)nc3c([nH]c4ccc(Br)cc43)c2=O)cc(OC)c1OC	9066622	UUBKRMXHKGJTDG-LSFURLLWSA-N	473.283	3.254	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)c1	9275564	AZDFXIPFTYHFRM-HOGKFDNTSA-N	480.517	3.442	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	9286706	DHVHMBBVSZVEFN-BSKLEVBYSA-N	486.484	3.088	30	40	JGEB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	9466738	FGHZSKQFTGQEAF-HXUWFJFHSA-N	464.547	3.209	30	40	JGEB	
COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)[C@H](C#N)c1nc(C)cs1	9595279	XJCRODNHSNZUMG-IBGZPJMESA-N	489.509	3.290	30	40	JGEB	
Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(Cl)ccc21	11726378	KPQLLWMCQKNYIO-NJNXFGOHSA-N	487.994	3.452	30	40	JGEB	
CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nnc1-c1cccs1	13134115	LIUKENYRLYUASG-UHFFFAOYSA-N	490.636	3.228	30	40	JGEB	
COc1cc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3)S2)cc(OC)c1OC	13893980	OOXVIYFJERNVKK-HPMPDSITSA-N	476.942	3.316	30	40	JGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)ccc1O	18198110	USNOOYSCJIIBEN-QKFKETGDSA-N	478.505	3.434	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1	97965282	JMCUFVQSFDJRBM-GFMRDNFCSA-N	472.339	3.383	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972839	BPLHDEXVVIPNBK-QKDOTCOFSA-N	496.408	3.487	30	40	JGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1	141130852	GZGKPPLAHWQKSP-INIZCTEOSA-N	486.366	3.430	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(O[C@H](C)CC)cc2Br)C(=O)NC1=S	408902058	KDIONKQRBDVKGL-KAQJVSAMSA-N	453.358	3.448	30	40	JGEB	
Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1	3298592	NIMPMSXIDAZUNQ-UHFFFAOYSA-N	471.469	3.341	30	40	JGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1	3420306	AMRYKORPMMSFDR-UHFFFAOYSA-N	450.463	3.403	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4786900	OTXOXUMYXPLRDN-LVWPNOBMSA-N	471.550	3.278	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150137	UGUUKWMVOROWDA-NRFANRHFSA-N	485.606	3.459	30	40	JGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1	24725836	GQNNKDDMPFIDOS-LLVKDONJSA-N	458.323	3.037	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304825	CXGHTKMJWJWODN-WEIAAZMQSA-N	474.560	3.335	30	40	JGEB	
C/C(=N\O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2	101852055	VNCAVRVHPCEEBJ-RPCRKUJJSA-N	474.510	3.345	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)cc1OC	102483920	CUEKLJMHAXUHAI-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
CN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	102616890	ULMGSMRIAVEZSK-VJYQCJRXSA-N	458.470	3.164	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	408902055	KCYQAZXLEZZOKD-UKTHLTGXSA-N	498.342	3.067	30	40	JGEB	
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O	2421309	DXJNWNZYLARQAK-NUOVBGLQSA-N	495.604	3.160	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)nnc12	3294506	HDIAYOMRTJKXLJ-CQSZACIVSA-N	462.535	3.308	30	40	JGEB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sc(C)c(C)c2C#N)C(C)C)c1	3377676	KRRALICKZIEKKL-FQEVSTJZSA-N	473.551	3.190	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1	8779682	MTOYCNYCDMJTHW-QHCPKHFHSA-N	466.534	3.090	30	40	JGEB	
CCOc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9510277	XETVWVMHGRSZHQ-UHFFFAOYSA-N	473.551	3.132	30	40	JGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)n(C[C@@H]2CCCO2)c1C	9729891	DQNYRKNSQWXGOP-KRWDZBQOSA-N	484.358	3.210	30	40	JGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)CC1	32809555	DQBQFTUNCDDXBI-UHFFFAOYSA-N	457.830	3.095	30	40	JGEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cn(CCC#N)c2ccccc12	57378500	FLZONVBIESOKKN-LJQANCHMSA-N	467.595	3.043	30	40	JGEB	
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)[C@H](C)C1	59489859	NKISKKAEVSXVPX-CPRDUDROSA-N	471.539	3.197	30	40	JGEB	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191475	UXXGXHHPTXTXNG-UHFFFAOYSA-N	469.498	3.213	30	40	JGEB	
C#CCN(CC(=O)Nc1cc(-c2ccc3c(c2)CCC3)nn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	78752227	KOTHNQGAUMYRGB-DEOSSOPVSA-N	488.613	3.089	30	40	JGEB	
Cc1cccc(Cn2c(N/N=C/c3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1	96306655	RRKBZIADPQRFCV-OPEKNORGSA-N	454.893	3.029	30	40	JGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218174146	UOCOPFVSQSFKGJ-MZKRTTBSSA-N	459.520	3.126	30	40	JGEB	
COc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc(I)c1OCC(=O)O	408904352	IEZAEFWMFGAIQJ-CNHKJKLMSA-N	472.191	3.128	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409347078	NXMYEBAWEYCSLO-UHFFFAOYSA-N	485.953	3.477	30	40	JGEB	
CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	2658660	RQKQZMSFNKFWML-HNHDZATFSA-N	489.619	3.371	30	40	JGEB	
CCCOc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC	3646274	RYWAJFLNJRNWEW-LJQANCHMSA-N	459.502	3.046	30	40	JGEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc(C(F)(F)F)cc5)CO[C@H]34)n2)c1	8299955	XKOAGFBTYPFWQG-FNAHDJPLSA-N	495.461	3.411	30	40	JGEB	biogenic,in-vitro
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	8744099	VZDPTKWDMRLUSL-JBCNATCCSA-N	454.523	3.086	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(C[C@H]2CCCO2)c1C	14190174	LSMPYGHRYYVOAC-QGZVFWFLSA-N	451.556	3.077	30	40	JGEB	
COCC/N=c1\scc(-c2ccc(OC)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	15910371	BQTRLBQEDHAFCU-CUKKBAJXSA-N	456.480	3.291	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2C)n(-c2ccccc2)c1=O	16779034	GTTKCVRTYZJLDP-DKFKOEPCSA-N	467.550	3.358	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)CC2)cc1	23967938	AKRYZDOTWZMHKU-UHFFFAOYSA-N	487.560	3.480	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316331	JJROGJFBWKAVPK-UECIEQQWSA-N	468.959	3.332	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	102368874	QFBDWHLMKDSUPV-SBXHHDGASA-N	480.561	3.323	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC	409071655	KUQCVWXYSVYSEG-RSYJBZMQSA-N	454.298	3.068	30	40	JGEB	
CN=C(NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NC)NC)cc3)cc2)cc1	1684446	NUXFXNYHCMLJNG-UHFFFAOYSA-N	456.550	3.383	30	40	JGEB	
COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cccc(F)c2)cc(C#N)c1=O	3281153	ZTXLXXVVEQHYAB-UHFFFAOYSA-N	463.465	3.144	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1C	102860669	MAWLCUZSDFTLCI-PGVNHDJNSA-N	480.496	3.266	30	40	JGEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	102962249	TZQDLUGBLUJWIA-MONKAWABSA-N	497.577	3.277	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)ccc1O	408989208	HGVRQLZHAAWIDN-JDCXBEBJSA-N	460.555	3.232	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C(C(=O)OC)=C1C	409185555	MKTVKUUISNELNA-BKUYFWCQSA-N	477.517	3.010	30	40	JGEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1	9127377	LZZIIYSQYAERAX-UHFFFAOYSA-N	483.468	3.301	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1F	10041362	RUCKZLRQPLYCTE-UHFFFAOYSA-N	485.541	3.281	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12477822	BKULYGKWNYMZML-KFZDWXQXSA-N	490.597	3.117	30	40	JGEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	13758778	DBHUXQDZLPEWEV-UDHMRXHWSA-N	471.969	3.372	30	40	JGEB	
COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c1	18199019	YMCHKTXKJLNIOD-FATZIPQQSA-N	477.521	3.310	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504007	UBVBBSKDIYRQOH-PKBLUPHSSA-N	452.960	3.319	30	40	JGEB	
C=CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(N)(=O)=O)ccc21	100874611	VAJMQKPTZNXQRN-JZJYNLBNSA-N	452.355	3.040	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	100918807	NKJIOUYWSSXEBU-IKRFMFEDSA-N	453.542	3.091	30	40	JGEB	
CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[C@@H](C1=C(O)COC1=O)C1=C(O)OCC1=O	101368616	GRZQCUNXXLMZEI-IBGZPJMESA-N	452.419	3.053	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	102547025	ZSUXDWAZGNCJKB-NXLSWJSLSA-N	479.577	3.405	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC	409037430	CIKXVJPTNUOESW-LCYFTJDESA-N	458.321	3.284	30	40	JGEB	
Cc1nn(C)c(C)c1CCNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1	585293696	KFBWBGHCQOAFAH-SFHVURJKSA-N	478.626	3.308	30	40	JGEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O	1796767	OXHAYXGMEREAEC-MSGYXIIISA-N	462.871	3.223	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCC(=O)O)C1=O	409007282	OXJCVIYOQLHIAN-PDGQHHTCSA-N	467.499	3.320	30	40	JGEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc3C2=O)cc(OC)c1OC	8791238	IJNIUMQEZPROCG-UKZWNIFTSA-N	499.516	3.323	30	40	JGEB	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1	8926653	UZJBZMIOTLMEQO-QHCPKHFHSA-N	468.525	3.443	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cnn1-c1ccccc1	8934778	SNBOXQUNLIZNHS-QHCPKHFHSA-N	476.533	3.074	30	40	JGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1	9579814	QYIYVLLMNGJNEG-FQEVSTJZSA-N	457.534	3.333	30	40	JGEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1Cl	15011523	AWNKAWVYJAOAPU-LPYMAVHISA-N	454.878	3.459	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(C(=O)OC)cc1	20310570	VPNHAZOKQQSTRR-QFIPXVFZSA-N	466.534	3.407	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	33834274	ZIHPUMJJFHGKEO-ORPRQENYSA-N	457.523	3.270	30	40	JGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1)OCO3	35288634	VSZOIABIBGSDDX-UHFFFAOYSA-N	450.495	3.415	30	40	JGEB	
COc1c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc2c(c1OC)OCO2	96335799	FDKPTVKJABCJEM-SFHVURJKSA-N	497.529	3.359	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C(=O)NC1=S	108281975	RSAYUDBRQILKBD-MOSHPQCFSA-N	459.527	3.289	30	40	JGEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	408935341	CZXJALAIVAQOBT-OQLLNIDSSA-N	457.826	3.488	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1O	409228446	YWTNWHNSRRUYPP-LDADJPATSA-N	451.479	3.059	30	40	JGEB	
CC(C)OP(=O)(OC(C)C)/C(=N\OC(=O)c1cccc(I)c1)C(N)=O	4486326	FMCBMPRGWHWDCJ-JXAWBTAJSA-N	482.211	3.290	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1	20219706	LCOYCISDPORLDN-OAQYLSRUSA-N	498.536	3.246	30	40	JGEB	
O=[N+]([O-])c1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1Oc1ccccc1Cl	20823738	LNMZGGITEYUSAN-OEAKJJBVSA-N	463.947	3.171	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)nc2ccccc2c1=O	21992197	AMNNKBYVFHFURR-UHFFFAOYSA-N	469.588	3.270	30	40	JGEB	
Cc1c(N/N=C(\C(=O)Nc2cccnc2)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	100838885	KMGGIQJGEIEBKB-IADYIPOJSA-N	454.490	3.169	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)OCC	408774360	VIMGREVCSCPJEW-DEDYPNTBSA-N	478.501	3.340	30	40	JGEB	
COCCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=Nc1ccc(OC)cc1	409385094	JCCQOWPPOLXLGB-AFKZWVQSSA-N	464.547	3.386	30	40	JGEB	
Cc1ccc(COCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1	1857775623	OZXXDVRHUONTAY-UHFFFAOYSA-N	496.622	3.292	30	40	JGEB	
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1	720554	XQVRCRYOVZTNII-HXUWFJFHSA-N	467.547	3.389	30	40	JGEB	
C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(OCCC)cc3)nn2c1=O	2372928	ILZLNUZDJMUQAV-JWGURIENSA-N	461.543	3.003	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccncc1	20310596	BDLDIDMBKAPVHJ-GOSISDBHSA-N	460.328	3.080	30	40	JGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639612	ZSSUJJDTUPJPGO-YKHTYXQRSA-N	492.404	3.329	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(C)cc1	96306020	PIEOWIZSAUQJDB-GHTZIAJQSA-N	459.531	3.460	30	40	JGEB	
C=C1C(=O)[C@]23[C@H]4[C@@H](OC(C)=O)C[C@]1(O)[C@@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C	100359587	BJSFYXGNTILBOB-AXDISSLBSA-N	490.593	3.092	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102878764	ADJDLNYOWYULNR-AYWGPLOBSA-N	495.532	3.056	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC	102888904	YKODINDEQMLVMA-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
O=S(=O)(N/N=C\c1ccc(O)c(I)c1)c1ccc2ccccc2c1	408962150	GYYJUMZZODVOTB-ODLFYWEKSA-N	452.273	3.462	30	40	JGEB	
CC[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2	1062007	HMFWEKHDQWFNSJ-KRWDZBQOSA-N	451.504	3.055	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	9357463	KNXMWRHBGDVMBR-JOCHJYFZSA-N	461.474	3.029	30	40	JGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1[C@@H]1COc2ccccc2O1	9795910	SGBJYSPBKHWTFS-FQEVSTJZSA-N	464.503	3.283	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)sc2c1CCCCC2	23817137	GZRGAVIIBQLXFC-UHFFFAOYSA-N	490.626	3.363	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)nnc1-c1ccco1	29550583	AHRGRVSESRPEJH-UHFFFAOYSA-N	487.607	3.046	30	40	JGEB	
COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cccc(C#N)c4)cc3)[C@H]2CO)cc1	72321353	CYYJIVVLOBALDK-AOYPEHQESA-N	471.513	3.280	30	40	JGEB	biogenic,in-vitro
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100883332	WFTRFWSEDHVVOE-QAYQYMSWSA-N	496.010	3.394	30	40	JGEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314645	GCOPHAUJQJXMEB-QVYPKILJSA-N	468.959	3.468	30	40	JGEB	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408732501	VWIPCCIOAWFIRT-OAQYLSRUSA-N	465.466	3.090	30	40	JGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)c1ccc2c(c1)OCO2	3252748	KIZYNSMQUBGKMC-UHFFFAOYSA-N	454.895	3.049	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O	4766250	HIMZSKCPZKZFHI-WHIIXXIBSA-N	465.502	3.358	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c1C	9275531	MEOGQSNSBXCEAZ-OAQYLSRUSA-N	453.539	3.257	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(N(C)C)cc1	20569658	ZJRYYEYHYBXSAF-YROCYRMSSA-N	484.593	3.334	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc3c(c2)OCO3)cc1OC	85413333	XNQJEHMLZHQYJP-HSZRJFAPSA-N	491.500	3.298	30	40	JGEB	
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F	101388123	QADQQXJZXAPJIY-FEUHOPSXSA-N	464.309	3.079	30	40	JGEB	
COCc1cc(C)nc(N/N=C/c2cc(OC)c(OCC(=O)OC)cc2Br)c1C#N	9113626	ABWPPBZLXBMUDK-NUGSKGIGSA-N	477.315	3.177	30	40	JGEB	
C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21	10157843	UWDRLHBAIXCHQX-QFIPXVFZSA-N	465.560	3.161	30	40	JGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851618	IWOKUXFDEZXLQM-NKWDDMGQSA-N	461.565	3.041	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20265364	NCZYCLPFJQANDM-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(C(N)=O)cc2)=N1	57401590	OZRPMJURPNERRF-UHFFFAOYSA-N	457.943	3.361	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)O	59302635	WLPKBRGLOIMEDJ-YBFXNURJSA-N	480.542	3.335	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1Cl	102522213	XQXUJYHAKQIELN-YDJIHCHBSA-N	452.898	3.452	30	40	JGEB	
CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)[C@@]23C(=O)N(CC)c2ccccc23)cc1	102560427	FNLMFGXJYJRUJX-MCQUKTMOSA-N	478.545	3.454	30	40	JGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218185763	IWFVQXWWBOOCAM-CNNODRBYSA-N	479.938	3.471	30	40	JGEB	
CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)sc2c1CCCC2	408538035	YOJBHYQMDOSPMH-INIZCTEOSA-N	469.519	3.414	30	40	JGEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)o1	408725275	DTPQHFKWZSUDLY-LFVJCYFKSA-N	478.513	3.313	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	409007820	SGBQRDANZWRXJT-UYRXBGFRSA-N	481.526	3.408	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OC	409410123	ZDWKRIQTYXFYIZ-WTTBSCSTSA-N	484.144	3.370	30	40	JGEB	
CCOc1ccccc1[C@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3CCCOC)c1ccccc1C2=O	3646409	RUUKEBDAZYJHHO-IBGZPJMESA-N	459.502	3.137	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1	8859919	URQUJRCYKDRSLB-JOCHJYFZSA-N	454.498	3.135	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@@H]1COc2ccccc2O1	12750704	UOEMKNOOWBUUHM-LIRRHRJNSA-N	465.535	3.195	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)/C=C/C=C/C)=C(O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	14294932	VATYWOIGKMMCMM-OXGNLDDNSA-N	496.556	3.254	30	40	JGEB	in-vitro
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	19938537	PWACFSPSOQTAKR-DEOSSOPVSA-N	496.560	3.013	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	20219545	AHTITCOJLRXJKF-QFIPXVFZSA-N	462.550	3.490	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1	20219710	JBIOJJBUQLNBSJ-OAQYLSRUSA-N	498.536	3.246	30	40	JGEB	
Cc1cc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)ccc1Br	23845905	KYOANXGHAYLTQF-LJQANCHMSA-N	452.349	3.468	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)c(C)s1	72191646	LZDXRTCTRZWQEO-UHFFFAOYSA-N	472.596	3.207	30	40	JGEB	
CCCCc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	95474423	UAKGAIXFKBWOMS-UHFFFAOYSA-N	453.631	3.282	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccccc1	101104080	PHQLTOXYABSMHE-VFAFWLKOSA-N	451.367	3.364	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC#N	408985001	KBYCFDCRBYZZAQ-NTEUORMPSA-N	472.320	3.191	30	40	JGEB	
C=CCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)c2cc(I)ccc21	1087678	ABHOKEADUAJCGH-SEYXRHQNSA-N	456.330	3.415	30	40	JGEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)cc1	2423521	DLGXDMQSLUEKPE-VULFUBBASA-N	458.503	3.285	30	40	JGEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)cc1OC	9579806	UXVUVMCJEMRKHY-CMKODMSKSA-N	489.576	3.227	30	40	JGEB	
C/C(=N\OCC(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2	9959051	DPOWMSGLSKDCPE-QPDIMOPTSA-N	454.266	3.428	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11851638	QOYIOIRHQXXIPV-HLGQQVFSSA-N	481.983	3.386	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCCn3ccc4ccccc43)nnc12	12607535	KTFOCUZZGBHXPC-UHFFFAOYSA-N	472.574	3.484	30	40	JGEB	
Cc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)CC2)c1C	13038309	ZNEYLHVABFGRQI-UHFFFAOYSA-N	497.665	3.315	30	40	JGEB	
COc1cc(/C=C/C(=O)c2ccc(NC(=O)C[C@@H]3SC(=N)NC3=O)cc2)cc(OC)c1OC	13578930	QCOCTZWNGTUYCN-QFXLTXBMSA-N	469.519	3.103	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	17180560	QNRATWNBNFUAQD-QFIPXVFZSA-N	454.523	3.161	30	40	JGEB	biogenic
C=CCSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	223969275	BMUJSYJFAUFIRP-UHFFFAOYSA-N	471.586	3.218	30	40	JGEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)cc1	408992921	VABCIHAYNGAKMV-ZDLGFXPLSA-N	457.464	3.437	30	40	JGEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	2093019	WVFNIYRPVXJFKC-ORMFSKTFSA-N	469.457	3.466	30	40	JGEB	biogenic
CCOc1cc(/C=C2\S/C(=N\C(C)=O)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	9056881	YFMXHWMMJHHOPJ-UNOMPAQXSA-N	460.533	3.268	30	40	JGEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	9329157	NKZUSWOGQKHUJX-OAWJJLAXSA-N	473.529	3.327	30	40	JGEB	
C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(F)ccc21	12354777	REWALUIPJQTUBH-JJTBQNNYSA-N	483.999	3.471	30	40	JGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c2ccccc21	17167297	FCXAHKJGOQUZIQ-QHYAIYAISA-N	480.362	3.365	30	40	JGEB	
C=CCNC(=O)N(CCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1	17212672	MNSIYGIZHFFCKM-XMMPIXPASA-N	450.583	3.376	30	40	JGEB	
COc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc(Cl)c1OCC#N	59104321	JVBXZYVQVXIFGS-AWNIVKPZSA-N	455.810	3.486	30	40	JGEB	
C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	89420148	YDSIMPAIFAOESX-MRXNPFEDSA-N	495.432	3.266	30	40	JGEB	
O=C(NCCO)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	95671218	PCFDASAFTUYCRQ-BYPYZUCNSA-N	473.132	3.401	30	40	JGEB	
CCO[C@H]1C(=O)NC2=C(C1=O)[C@@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2	100351076	KEHPFDMFFATBEF-FOIQADDNSA-N	482.286	3.395	30	40	JGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	8789069	RDTYFNDRVBLKAX-MWKCMWLHSA-N	488.577	3.494	30	40	JGEB	biogenic
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9041871	CKJVEMIXVCEVGT-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN(C)C)c1	9043073	VMQYILFEJFRERR-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
CC(C)OCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9222385	URVOCIUXKIKUBW-QUPMIFSKSA-N	459.481	3.216	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1)c1ccccc1	13807211	BUMMZJFSLDCUEG-AJRCKTBTSA-N	496.548	3.188	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	20234198	ZTFXIBKLBBMKOE-NRFANRHFSA-N	454.548	3.223	30	40	JGEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)c1	20310452	PHKCIXYCHLNUMC-DEOSSOPVSA-N	480.561	3.398	30	40	JGEB	
CCc1cccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4C[C@@H](C)O[C@H](C)C4)c(C#N)c32)c1	25702789	SSBBTYVFKDQCLY-ZIAGYGMSSA-N	457.538	3.063	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(OC)c1	1531099911	GOTUCYCHVHFMDY-FOKLQQMPSA-N	474.311	3.466	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1	5397128	CZEVNHIPMSPFHB-PZJWPPBQSA-N	488.569	3.153	30	40	JGEB	biogenic,in-vitro
O=C(O)C1CCN(S(=O)(=O)c2ccc(N/N=C/C=C/c3ccccc3)c([N+](=O)[O-])c2)CC1	8762087	FLNVQOKPYOEIBP-XJLPLWBLSA-N	458.496	3.191	30	40	JGEB	
Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1	9985336	HZVJKUSFBLVJRB-QFIPXVFZSA-N	461.515	3.146	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(O)=NC1=S	17180642	MXFRNFOGDDGKHB-PDGQHHTCSA-N	461.499	3.144	30	40	JGEB	
N#Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1	67219017	YOUJCTHZWUKBLI-UHFFFAOYSA-N	471.864	3.377	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313479	MPZZBTVBDVENAD-LNQCCUSDSA-N	450.969	3.193	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102718895	VAGWLOMKRGCMPO-AYWGPLOBSA-N	498.576	3.485	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	102883718	PPMLLFUCLFEJSG-AYWGPLOBSA-N	450.535	3.229	30	40	JGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)[C@H]1C=C[C@H]2CC1	408727282	YGDDPNAOGDDATN-HZRUAIMKSA-N	454.118	3.448	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC#N	409353698	PTVLKFADMYUWTB-UHFFFAOYSA-N	463.675	3.311	30	40	JGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c2C#N)C1	9120600	WOZNQHBHBIELGS-GFCCVEGCSA-N	496.010	3.444	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1OC	9185066	OHTMGUPELNQSSG-SFHVURJKSA-N	459.568	3.307	30	40	JGEB	
Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc1	9222334	RERWUBKUUTZBRH-RMWQGCJTSA-N	453.502	3.058	30	40	JGEB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O	16685334	WUMNDVVSDMKULC-QHCPKHFHSA-N	492.586	3.498	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	20191793	OMRQFLAWMZWCSZ-NRFANRHFSA-N	469.494	3.142	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302739	MSUZHYJLTAYIIE-FDYMNBFWSA-N	479.023	3.231	30	40	JGEB	
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101312046	PXSBQWQWNNWJJA-LNQCCUSDSA-N	450.969	3.329	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OC	409064629	IICIILKRLHBQNQ-WOJGMQOQSA-N	451.435	3.397	30	40	JGEB	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/C3C(=O)NC(=O)NC3=O)c2C(=O)NCc2ccco2)C1	409077775	FVURWYJJGJUSQR-BTQGWNRHSA-N	470.551	3.107	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC	409358425	SZAWNNZIHUYVMP-INIZCTEOSA-N	465.506	3.442	30	40	JGEB	
C[C@@H](O)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	2130880	PFYUSWKCIDXZRV-QASWWFGESA-N	489.609	3.161	30	40	JGEB	biogenic
C=CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C	3426191	IFFSBKHMXVYINF-UHFFFAOYSA-N	485.635	3.196	30	40	JGEB	
COc1ccc(Nc2nc3nonc3nc2N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	6136727	RALWYVHCORXTGP-SSDVNMTOSA-N	451.443	3.237	30	40	JGEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)C1	9561981	CTFYBQQYSGGXAV-WOJBJXKFSA-N	483.590	3.457	30	40	JGEB	
C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1ccc(C#N)cc1	14094409	XDMATXPDXFVBTL-HNNXBMFYSA-N	466.519	3.223	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)c1	16558622	ORUBAWCGDBRHQW-UHFFFAOYSA-N	469.544	3.096	30	40	JGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cccnc1	20310586	DVYYZMKRVZLNBG-SFHVURJKSA-N	460.328	3.080	30	40	JGEB	
C=CCNc1nc(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c(C(=O)OCC)s1	36614683	ZCVXPWABIPQGEF-UHFFFAOYSA-N	454.487	3.001	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	4038494	KNSHKDZDVFSWJR-HJPURHCSSA-N	466.509	3.060	30	40	JGEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1	12389910	NRZXEDJQCUOYIU-HXUWFJFHSA-N	455.518	3.430	30	40	JGEB	
NS(=O)(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccc(Cl)s2)c2ccccc2)cc1	34870059	NWCXILRXDKNXTD-UHFFFAOYSA-N	455.970	3.297	30	40	JGEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/C=C3/NCCc4cc5c(cc43)OCO5)cc2)C1	101396635	JUSATBXHHLBKAL-CBCLUANDSA-N	468.575	3.451	30	40	JGEB	
O=C(Nc1ccc(Cl)cc1)/C(Cc1cccc[n+]1[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104294828	ONFWMCBNWALUMX-HKOYGPOVSA-N	470.829	3.439	30	40	JGEB	
C/C(=N\NC(N)=S)[C@@H](CN1CCOCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	104295633	QSKCLVDZQVNOJR-NKVDDYJBSA-N	466.607	3.289	30	40	JGEB	
C=CCc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	224385310	XRTPEANCTIXFCM-UHFFFAOYSA-N	458.580	3.407	30	40	JGEB	
COC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408743647	WNCOGNFADGHRDK-LKKXKRCMSA-N	460.309	3.002	30	40	JGEB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	409181343	BCHDYARFDCIZRH-ZOVQAKDCSA-N	482.448	3.270	30	40	JGEB	
CC(=O)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409404439	LKMALBBJFDMDLQ-LWWSYDQCSA-N	482.128	3.278	30	40	JGEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1cccc(Cl)c1	1655564	GRZPERYMPNHTIV-PXLXIMEGSA-N	489.015	3.158	30	40	JGEB	
CCCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222194	BCLLLWYUTGLCNF-BYNJWEBRSA-N	471.517	3.388	30	40	JGEB	
C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12877089	BUWAVRAWKGFIAX-YDTGEEPMSA-N	476.614	3.023	30	40	JGEB	
Cc1cc(=O)c(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)nn1-c1ccccc1Cl	12986652	LYLNNQATPQYYSV-UHFFFAOYSA-N	461.953	3.414	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)n(Cc2ccccc2)c1C	13121517	BBRMVOLLCWUISJ-UHFFFAOYSA-N	497.646	3.031	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c2ccccc21	20676985	SAKPTKMHZXXZPL-PVPMGCCUSA-N	462.502	3.438	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505567	SVDIZXNHQBFSEB-LHUFXSHWSA-N	456.923	3.462	30	40	JGEB	
COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1	67896675	OJIONRCVCGPABN-ZEQKJWHPSA-N	471.513	3.280	30	40	JGEB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1ccc(OC)cc1OC	96398891	HCDKWQKFIQFCFH-STZFKDTASA-N	450.517	3.479	30	40	JGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1OC	102856599	FJRHSJYGOQTIQS-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O	224588027	YHIDNVONNMLKFD-UHFFFAOYSA-N	476.526	3.105	30	40	JGEB	
CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	3435364	XPBGZMNDQRMWNS-VHXPQNKSSA-N	487.603	3.177	30	40	JGEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1S[C@@H](C(=O)NC(=O)NC)c1ccccc1	9508612	FQLABISBCIUMKX-HXUWFJFHSA-N	467.551	3.341	30	40	JGEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9766001	DFKRBPUWHUBUBV-UHFFFAOYSA-N	489.553	3.143	30	40	JGEB	
C=CCNC(=O)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1	13575021	BUGNGNLBGNHCPI-SDXDJHTJSA-N	457.577	3.062	30	40	JGEB	
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN(C)C	16741935	ITBZLMPZJKFFQU-HSZRJFAPSA-N	466.534	3.387	30	40	JGEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c2cc(OC)ccc21	28182826	DOPSJBDLIUICJE-QFEZKATASA-N	477.561	3.102	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	408814741	SCEBQYJNZRNEPA-MHWRWJLKSA-N	469.291	3.445	30	40	JGEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(N)=O)c(Br)c3)C2=O)s1	409334719	IFSRLCBNUNEURH-KTCPQKKBSA-N	467.370	3.145	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	2806186	BPKRQVIVOCMHJV-YIILKADPSA-N	489.590	3.310	30	40	JGEB	
COC(=O)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1	9335159	DGLCMLDWXOZDEA-YDZHTSKRSA-N	498.473	3.326	30	40	JGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2ccc(C)cc2)c1=O	9692717	AAJPCBLLZNKAIN-UHFFFAOYSA-N	483.524	3.365	30	40	JGEB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCc3ccccc32)cc1	10188424	UMXYGMXQKGHUHT-RUZDIDTESA-N	453.546	3.483	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NCCc3ccc(OC)cc3)nnc12	12585652	ZLYSVOORJSMDHK-MRXNPFEDSA-N	463.563	3.078	30	40	JGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1	13985059	YRWNUGBTVCPMIJ-BGVYSJOJSA-N	461.580	3.156	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC(=O)O	59678394	DGZGSRMQBBAAMQ-YBFXNURJSA-N	480.542	3.335	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1	102538547	WBHCHDRRDIJTOA-PGVNHDJNSA-N	453.539	3.182	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1	102690131	IDUJOACUZBDJMM-MOBKVPTQSA-N	495.532	3.093	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc(Br)ccc1O	408534541	SWWZZFGCLWBYBJ-UHFFFAOYSA-N	467.374	3.490	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	409311908	CRRHDXHQZGXSJP-ZDUSSCGKSA-N	457.328	3.419	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(F)cc2)n(-c2ccccc2)c1=O	2216997	BQCBCILHDZHFQK-OVPFCUNLSA-N	471.513	3.188	30	40	JGEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1	8752003	RGGLUZAZDWMMCI-UHFFFAOYSA-N	493.545	3.367	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1OC	9241418	XKWZYKRVJXQWRO-HOGKFDNTSA-N	484.549	3.094	30	40	JGEB	
CCCCNS(=O)(=O)c1ccc2nc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c2c1	14094743	RVINZEZENJVGHZ-HNNXBMFYSA-N	463.629	3.465	30	40	JGEB	
CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22931191	SAEZEAAUKBLMMT-XMMPIXPASA-N	473.581	3.326	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973134	KFVSXOSWPCRUQV-HZDTVXMRSA-N	457.986	3.439	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408813917	FWKBDNCHYCCTQD-FBHQFGEZSA-N	493.972	3.354	30	40	JGEB	
COCc1cc(C)nc(N/N=C/c2cc(I)c(OC)c(OC)c2)c1C#N	8672963	NPDVYQKMJCKIFQ-ZVBGSRNCSA-N	466.279	3.476	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309612	HAAMYANTTHNPRJ-VMILVBLOSA-N	484.905	3.215	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)c1	13127285	UDFDLDVDZBWNIA-HSZRJFAPSA-N	478.549	3.190	30	40	JGEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1	19299329	KUCFJSYWOLVYFE-UHFFFAOYSA-N	499.980	3.239	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cc(Cl)ccc1O	20309023	VBRHFFVYKREIJO-OAQYLSRUSA-N	474.916	3.485	30	40	JGEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(N)=O)CC2)c1	26535502	XTXSIHNSBOBZON-UHFFFAOYSA-N	495.523	3.424	30	40	JGEB	
C=CCn1c(=O)/c(=C/c2ccccc2F)s/c1=C(C#N)/C(O)=N/c1ccc(C(=O)OCC)cc1	33636533	HEXIJZLQKJZMLI-YIHBBQGESA-N	477.517	3.203	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	35465701	JNZBACSLMIGXCA-AUPICQEQSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35898335	WFYVXASYNUSJTP-RQPRICHHSA-N	457.523	3.356	30	40	JGEB	
COc1cc([C@@H](C#N)NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC	58223558	ISRPWHTVWRQBPT-HXUWFJFHSA-N	470.485	3.406	30	40	JGEB	
CN(C)c1ccc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9110508	REUCCDNDBCVTDQ-FJEPGKNPSA-N	475.589	3.453	30	40	JGEB	
COCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222262	KKFIRXZZHOKOBP-SGWCAAJKSA-N	461.909	3.260	30	40	JGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1Cl	9410402	LLSXWHGHLRPKKY-UHFFFAOYSA-N	490.965	3.216	30	40	JGEB	
N#Cc1ccc(COC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)cc1	9444373	RYWWVVSUYKAMGA-UHFFFAOYSA-N	453.432	3.330	30	40	JGEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)cc2)C1	13592317	JUSATBXHHLBKAL-JUFXSQMOSA-N	468.575	3.451	30	40	JGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2	13721130	XMVSIMHGKXEUII-AJUXNKABSA-N	468.915	3.123	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	18153632	HSYLKWOGXFYBKR-QHCPKHFHSA-N	482.533	3.005	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102877451	KPVARJLRJSAOPA-HOGKFDNTSA-N	463.465	3.305	30	40	JGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	408824507	HXUOYHQOJYFJFI-OQLLNIDSSA-N	470.865	3.044	30	40	JGEB	
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(Br)c(O)c(Br)c1	1529292926	YOXXVHHPQYLVPN-YIZUKWPDSA-N	466.129	3.304	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(N(C)C)cc1	4761107	ZJRYYEYHYBXSAF-POCHDABASA-N	484.593	3.334	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789245	XWTLPRSYBCVQIV-UGFXQQJHSA-N	456.583	3.275	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557023	VXYPDRYWYIZGOX-AREMUKBSSA-N	464.518	3.221	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(OCc2cscn2)cc1	14126080	ROHKIRBLGUFTDD-UHFFFAOYSA-N	456.549	3.445	30	40	JGEB	
N#Cc1c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)sc2c1CCCCC2	15979399	GMYYMJHNQJVWBC-IBGZPJMESA-N	461.547	3.472	30	40	JGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)c(OC)c1	18199010	JHYZKIBPYLUEMI-QKFKETGDSA-N	477.521	3.310	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc(OC)c1	20193194	RQNVOHKLMWUPAU-QFIPXVFZSA-N	452.507	3.344	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@@H]1c1ccc(C(=O)OC)cc1	20218954	KCSGLKNJPSHZCH-GNNUASRNSA-N	452.507	3.386	30	40	JGEB	
Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)c(C)c(C)c2C#N)cc1S(=O)(=O)N1CCOCC1	23078360	GTGOYLIRMSHXRO-SFHVURJKSA-N	488.635	3.327	30	40	JGEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	49590103	OPZPMKJEKPYPNL-VWLOTQADSA-N	496.633	3.283	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975489	PVSZVLMROZUVKH-LRWZUSMTSA-N	481.983	3.386	30	40	JGEB	
C/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C(\C)c1cccc(OCC(=O)O)c1	101166913	PHCAJXYJFFIRIV-FRBUMGRKSA-N	490.488	3.111	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1	102576900	TZQJUVRMKLXJQW-MOBKVPTQSA-N	483.521	3.376	30	40	JGEB	
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2s1	104282905	MIHIQMDEYPMKMM-VSTYNWQHSA-N	492.369	3.018	30	40	JGEB	
CCC1(CC)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	120695451	NSZFBGIRFCHKOE-IGZVWYBXSA-N	462.558	3.199	30	40	JGEB	
C=CCOc1c(I)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OC	409092783	WRRWRFAGBJZDSH-LCYFTJDESA-N	458.321	3.332	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc(OCC)c1O	409094020	CKQZQXFFTOSYTN-GZTJUZNOSA-N	468.531	3.368	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccncc1)C2=O	524729580	ZJCDSXMYTHTRCI-BRHMAQAHSA-N	468.893	3.233	30	40	JGEB	biogenic
COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406265	ZSSOMPVWDZRFMK-MLPWYGTASA-N	460.486	3.384	30	40	JGEB	biogenic
N#CC(C#N)=c1s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccccc1F	3280201	GEVCDNQEDQXYDZ-CFRMEGHHSA-N	490.523	3.312	30	40	JGEB	
O=C1CSC(N/N=C2/S[C@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	9914791	QPOOAEYGVPNFGD-DPFXTCQJSA-N	462.940	3.140	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851620	HPBIRFUWDIIYGP-GLEDVZQVSA-N	461.565	3.041	30	40	JGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NC(=O)NCC)c1	15224945	FREXDKYOACOMCB-HNNXBMFYSA-N	493.969	3.112	30	40	JGEB	
CN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1	17918495	KRGQDLIGDQISKX-VSMSAFETSA-N	454.552	3.187	30	40	JGEB	
COc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1	20151440	MOGWDYXRKFQPLL-UHFFFAOYSA-N	450.495	3.373	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32508116	AKOOENCEJDPMFO-RQIDFLJBSA-N	450.969	3.193	30	40	JGEB	
CCOc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	32797500	MENSOZPWROQKRD-UHFFFAOYSA-N	473.551	3.132	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)c1C	102512865	LHUYMDCOHPJLFA-HFEWCJDKSA-N	492.532	3.135	30	40	JGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(C)n1	102752491	FSTKFOHUWYYSAR-HOGKFDNTSA-N	452.555	3.254	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C	9302162	NFKFBAGGZYZAJN-IBGZPJMESA-N	459.930	3.211	30	40	JGEB	
N#Cc1cc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1Cl	12877104	NOWOKRDQRAFCNO-UHFFFAOYSA-N	468.966	3.310	30	40	JGEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219406	SUVOXUFKBWLBBB-DEOSSOPVSA-N	474.561	3.252	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OCC	106743863	ZILIDNOPVIOWQR-ZROIWOOFSA-N	454.298	3.069	30	40	JGEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222719608	SGUVIXJLQZTKFK-OAQYLSRUSA-N	483.634	3.123	30	40	JGEB	
COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O	408995370	BUPNLGREEXHLQX-QPHMKDBKSA-N	494.519	3.377	30	40	JGEB	
CN(N=C1C(=O)Nc2ccc(Br)cc21)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	409220280	WCQKCAVNJRYIRA-UHFFFAOYSA-N	499.417	3.407	30	40	JGEB	
COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409284058	KNPRRAQZFQHKQG-UHFFFAOYSA-N	487.354	3.211	30	40	JGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	409317715	RLDZEIDZXBBUGF-ZDUSSCGKSA-N	487.354	3.427	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409353307	IWOOGHKUQJEICX-LBPRGKRZSA-N	490.310	3.086	30	40	JGEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1	2246241	SHGXYUKMPABQRM-UETRGQPKSA-N	458.522	3.356	30	40	JGEB	
Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1	9192209	BJNZPWPWGOITRV-XYRMDKOISA-N	482.521	3.257	30	40	JGEB	
CCN1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)CC1	20573435	PLWHCUXRALEPFK-NDENLUEZSA-N	468.550	3.480	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	35898292	WODLHXOBZNBHGL-PDXHDDNESA-N	471.550	3.278	30	40	JGEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2Cl)OCO3)C[C@@H](C)O1	59523003	WJSBDTXTGCZEIA-ZMUSJTIXSA-N	496.929	3.221	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102926176	GQHBUSPQQSXXTN-WOOAAIBNSA-N	452.536	3.477	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC	408820409	VYXULCKZBADRLD-XNTDXEJSSA-N	471.332	3.301	30	40	JGEB	
CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409135522	YWZMVGMZPLSCCG-OAHLLOKOSA-N	452.301	3.321	30	40	JGEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1cccc(F)c1	409358106	JXGIKOBMFNHKBK-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1	4763600	DVQVKZAYPXBBLE-ZAOYMGCJSA-N	471.550	3.276	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)c(OC)c1	4787686	CTIRFMRWNXVNFA-WHIIXXIBSA-N	487.549	3.277	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1	9044874	YTUYGNCVYYGGPX-JBCNATCCSA-N	454.523	3.086	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC	9065185	MHGSGMHKLKTTLD-AYWGPLOBSA-N	468.550	3.476	30	40	JGEB	
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1	10137679	NNBFNUWCQFTVPN-UHFFFAOYSA-N	474.517	3.276	30	40	JGEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4ccccc4F)n3CC(C)C)CC2)o1	31528905	CFHVSWZMVROZOY-UHFFFAOYSA-N	483.573	3.349	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972559	DQKFTXXEEYZJDX-JQBIEYAESA-N	461.540	3.338	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100972986	WFIBEHZLKXDXGR-XMVGPFMNSA-N	487.603	3.461	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1	102880357	BPGMDUOVNNGOIU-HOGKFDNTSA-N	454.523	3.212	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(O)cc1	102888335	JPUHGPARXYZASL-ZHHPLPSFSA-N	466.534	3.317	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCn1ccnc1	102930501	HASAYMQEPUQDHJ-ZHHPLPSFSA-N	475.501	3.175	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	118934108	PDHOCZMPAGFXIP-QALMBLMOSA-N	488.625	3.477	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)/C=C/C=C/SC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	585139774	LFBSCRUKYUQCGX-RYQRXBFOSA-N	463.563	3.116	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1	8968534	WOWZTBZRKXRMJR-LJQANCHMSA-N	465.487	3.409	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)cc1	9292376	IKJKRKUAFJBSHH-SVOCCOSCSA-N	467.550	3.358	30	40	JGEB	
CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	17843003	XICUQDKVAILPIB-HSZRJFAPSA-N	450.608	3.063	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)o1	20291118	XOKIMHRZXKHTPF-GAJHUEQPSA-N	466.534	3.212	30	40	JGEB	
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)Nc1ccc2c(c1)OCCO2	24345046	GUMLRMUUKITZHK-UHFFFAOYSA-N	461.503	3.290	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100972992	JJPBQUUIIDMQKQ-XMVGPFMNSA-N	487.603	3.461	30	40	JGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)s1	102879510	LCLWQJJGDWXACZ-WOOAAIBNSA-N	459.543	3.043	30	40	JGEB	
COc1ccc(Br)cc1/C=c1\sc(=C(C#N)C#N)n(-c2ccc(C)cc2C)c1=O	3362029	IIDABSUPJKTTSJ-JMIUGGIZSA-N	466.360	3.314	30	40	JGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3646544	GMQFAXFZVQFAPM-OAQYLSRUSA-N	491.503	3.468	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9123703	VBKGBXNRCYXFBI-SBXHHDGASA-N	498.551	3.377	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9185505	KUNJMJRQMUHPGF-BGABXYSRSA-N	485.544	3.396	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	20332282	WOQDJOGNQKGEIN-QHCPKHFHSA-N	494.544	3.165	30	40	JGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	20561372	QCNZUIHJFRXXQC-ONTRVFCTSA-N	486.521	3.178	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1	22919979	OHLXSUNGCLHRSI-AQNXPRMDSA-N	485.698	3.338	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	101287938	FAUUSPOFKRQHOJ-SBXHHDGASA-N	462.546	3.395	30	40	JGEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC	409020445	PKPBQPZKBLYOOO-WYMPLXKRSA-N	451.439	3.471	30	40	JGEB	
COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409303546	HSVOVSLISMNVNP-LLVKDONJSA-N	489.282	3.198	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	409359191	WNSPQFVFMUAIAQ-HNNXBMFYSA-N	465.535	3.384	30	40	JGEB	
N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1	504539387	CVZUPFBDGNQBPJ-FQEVSTJZSA-N	493.571	3.184	30	40	JGEB	
C=CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CC[C@H](CC)C2	3382644	AYZGWEKAEBRZTO-GOEBONIOSA-N	480.681	3.103	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O	4766252	HIMZSKCPZKZFHI-DRWCTHJISA-N	465.502	3.358	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20263749	DWLAMUIGTVSKGX-DEOSSOPVSA-N	480.561	3.395	30	40	JGEB	
C=CCc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(OC)c1OCC(=O)O	59249404	RQWGCBAJIOTLAF-JAIQZWGSSA-N	450.516	3.274	30	40	JGEB	
CCCCCn1/c(=N\C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3ccccc3nc21	102756310	MVQPGUHBSNTFDJ-SLMZUGIISA-N	455.474	3.181	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	102867186	VZOPLGAKBGRQEC-NXLSWJSLSA-N	479.577	3.287	30	40	JGEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1	225838883	KCSMCZYTRMJNBQ-UHFFFAOYSA-N	452.505	3.240	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C(=O)NC1=S	409376595	ZYJAHJIPUSHZMK-UVTDQMKNSA-N	473.913	3.309	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	2680767	BRAGSDCARISJDU-JDCXBEBJSA-N	488.565	3.059	30	40	JGEB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)cc1OC	3669786	XIBBXTXJXDDXSQ-XPCGLTFESA-N	478.570	3.240	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309609	HAAMYANTTHNPRJ-UUMGSVMRSA-N	484.905	3.215	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCn1ccnc1	9312624	FUWDHGUTKLFIAW-HSZRJFAPSA-N	475.501	3.332	30	40	JGEB	
COCCCn1cc(C(=O)c2ccccc2OCC(=O)N2CCCc3ccccc32)cc(C#N)c1=O	9578523	CJVGKGBJXWGMRU-UHFFFAOYSA-N	485.540	3.346	30	40	JGEB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n(C2CCCC2)c1C	9595156	VSCVTXANWWDMBQ-UHFFFAOYSA-N	487.651	3.112	30	40	JGEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(C2CCCCC2)N=C1C	33908604	ICCVOWWVCUWLPL-AIMKKSDKSA-N	496.658	3.114	30	40	JGEB	
O=[N+]([O-])c1ccc(S(=O)(=O)OCc2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	1728587	DSZAMMRYKBTGCB-UHFFFAOYSA-N	494.459	3.176	30	40	JGEB	biogenic
O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)N[C@@H](Cc1ccccc1)C(=O)O	8791310	KMSZAKXJAWDHMK-QMFCMINHSA-N	487.464	3.222	30	40	JGEB	biogenic
C=CCn1c(SCc2nn3c(=O)cc(C)nc3s2)nnc1[C@@H]1COc2ccccc2O1	12748644	DQTUXTPVDNOGAF-HNNXBMFYSA-N	454.537	3.042	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504058	WYVSPVJANSXTQW-FYSZDROOSA-N	464.996	3.188	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1OC	32507298	DBQWAPZYKRQMHR-FQCZDGKXSA-N	498.985	3.340	30	40	JGEB	
COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc(C#N)cc2)CC1	33170201	GCCGBJTWPUSBFD-UHFFFAOYSA-N	460.563	3.414	30	40	JGEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc(OC(F)(F)F)cc1	71285680	FJQFQZNAKRZRSP-BYXSLANXSA-N	453.808	3.045	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cnn1-c1ccccc1	102498517	YOXWKXGJWAEECT-NPJIAGGLSA-N	486.572	3.325	30	40	JGEB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409402316	DUXKDOOWALASQN-KMNSEVKQSA-N	451.306	3.465	30	40	JGEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1	409403737	BBKAZYVFTPTWIA-YKTUVVHCSA-N	494.891	3.407	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	9186777	ZASUOJUXGVCOPD-HOGKFDNTSA-N	484.549	3.094	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12C(=O)N(CC)c1ccccc12	9926766	TWHVZDGRZICPDK-CBZJRKILSA-N	458.514	3.455	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@]12C(=O)N(CC)c1ccccc12	9926777	TXIFPNXSCNIPEV-UULLZXFKSA-N	488.540	3.464	30	40	JGEB	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	12657727	QJQTUBVOEIHWIT-ACQMMYONSA-N	459.583	3.437	30	40	JGEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c4c(nc5ccccc35)CCCC4)CC2)cc1	16260098	XDTQYORTNHKRNN-UHFFFAOYSA-N	460.559	3.132	30	40	JGEB	
CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1Br	27551953	HSXWCSBANTXOMN-MJRCGYGRSA-N	479.150	3.007	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504006	UBVBBSKDIYRQOH-QVYPKILJSA-N	452.960	3.319	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1	32504962	CURLUDBXXJGKAP-UGJKGHESSA-N	495.420	3.302	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(-c2cccc(F)c2)c1C	36451052	OBXMTMKEVYFDKB-UHFFFAOYSA-N	458.497	3.412	30	40	JGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	59418499	SRRFRHLWXYGFQW-FOOJEKODSA-N	490.581	3.372	30	40	JGEB	
CS[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716381	VURLXVSCBXYNAA-BFUOFWGJSA-N	454.342	3.113	30	40	JGEB	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NC[C@@H]1CCCN1)c1ccnc2ccc(OC)cc12	98177494	ZYFYXPKCTGTGLB-YCFGBBTASA-N	465.667	3.397	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972574	BLQUWHTVWLPVCA-OVJLLXBISA-N	465.503	3.168	30	40	JGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102894386	LMDVNXCMBZATGO-MOBKVPTQSA-N	490.472	3.075	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1	409410070	YMKWEWQGXSWJTN-PCNTZYQVSA-N	493.491	3.001	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc([N+](=O)[O-])c4)n(Cc4ccco4)c3nc12	9222273	WZDUITFDCMLPGZ-XAYXJRQQSA-N	480.440	3.120	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9459498	AYWWZYLNISMOQU-QFIPXVFZSA-N	451.475	3.247	30	40	JGEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	13881120	PIYRCUVUUHLZNK-JXTBGEAFSA-N	456.476	3.479	30	40	JGEB	
CC(C)=C1SC(=O)N/C1=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1	16779022	IRMUJGQYEKWFAF-LLVKDONJSA-N	482.385	3.429	30	40	JGEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20102594	KOVBDAOOSQYOGT-OAQYLSRUSA-N	455.580	3.115	30	40	JGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)oc2c1	20623278	SKSCGVBEFUXIEP-UHFFFAOYSA-N	461.562	3.381	30	40	JGEB	
C[C@H](C(=O)N/C(O)=N/C12CC3CC(CC(C3)C1)C2)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	27104436	XDJPCRATPPAEJF-KRGUIMPISA-N	492.580	3.316	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102731979	DWSQWSPEVLJKGP-SBXHHDGASA-N	480.561	3.236	30	40	JGEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1[N+](=O)[O-]	409181339	BCHDYARFDCIZRH-PGAZUGQPSA-N	482.448	3.270	30	40	JGEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc3C2=O)c(OC)c1	8876299	MBIFWXUTZPFGMX-SKFLCBSZSA-N	469.490	3.314	30	40	JGEB	biogenic
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	9282198	OPWHUERUJTYVMK-XMMPIXPASA-N	480.561	3.338	30	40	JGEB	
N#CCCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)OCCO2	12577931	KFUOSYHTRBAIGL-UHFFFAOYSA-N	462.535	3.485	30	40	JGEB	
Oc1c(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1Br	12590878	BPMJQFRJUKSNRC-IFRROFPPSA-N	475.116	3.129	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(C)c2ccccc23)cc1	13127324	XZRLASJTJIYONC-SANMLTNESA-N	464.518	3.221	30	40	JGEB	
COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)c1	13810796	XWGUYKSZEUQFBF-BGABXYSRSA-N	485.544	3.394	30	40	JGEB	
CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(I)cc1	16162996	YINXSICVTSIPQW-JXMROGBWSA-N	486.528	3.109	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33782084	UWTIQJVTASEKJC-NRFANRHFSA-N	495.605	3.284	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	101288227	NALDDJULAGAMHQ-JBCNATCCSA-N	454.548	3.067	30	40	JGEB	
COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409303548	HSVOVSLISMNVNP-NSHDSACASA-N	489.282	3.198	30	40	JGEB	
CCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	8788799	PRPXCRUSCCGVNS-FEEFRVHUSA-N	462.558	3.247	30	40	JGEB	biogenic
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	12412940	MUJXGMWARSVMMC-KIMHZCHSSA-N	469.490	3.099	30	40	JGEB	
COc1ccc(N2CCN(c3nccnc3SCC(=O)Nc3ccc(C#N)cc3)CC2)cc1	33292932	UZXBCSCZKJLMFB-UHFFFAOYSA-N	460.563	3.414	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	101306972	DGWXZZVVQNXIGL-ZRFXMRQPSA-N	450.969	3.193	30	40	JGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1	102009988	LSQLDXAFCUIEAR-JLBUNGTFSA-N	492.366	3.252	30	40	JGEB	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O	118918629	ZNZHLTOTLDWWGW-YYAUSRQZSA-N	490.641	3.271	30	40	JGEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	408553112	XMBCLGVQKLYBPX-HMMYKYKNSA-N	454.548	3.485	30	40	JGEB	
Cc1cc(I)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	408976709	SKVOZNJPGFPBKI-CIAFOILYSA-N	493.353	3.137	30	40	JGEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O	409283860	SFRQBEOLRKPNEH-UHFFFAOYSA-N	474.311	3.466	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S	2257227	LSYMPFPQFWCZLI-PDGQHHTCSA-N	460.625	3.039	30	40	JGEB	
CC/N=C1\S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1/N=C/c1ccc2c(c1)OCO2	3322341	AUBSCMBPWUVQJS-FFIXKFIDSA-N	499.505	3.015	30	40	JGEB	
CCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222945	KSDVJALEBFMGIZ-SZXQPVLSSA-N	456.462	3.197	30	40	JGEB	
Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc(I)o3)S2)cc1	12436440	AJURUBWOPAWHHI-WQLSENKSSA-N	474.301	3.141	30	40	JGEB	
Cc1c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc(C#N)n1C	12566198	QJZITQSXINYOGR-QFIPXVFZSA-N	483.572	3.315	30	40	JGEB	
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1	14067790	KCWPDUXGEKSYTN-QHCPKHFHSA-N	490.585	3.137	30	40	JGEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnc(N)s2)NCCc2c[nH]c3ccc(F)cc23)n1	18077298	SEJMGTZPJXNVCE-UHFFFAOYSA-N	499.601	3.067	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2OCC(=O)O)cc1OC	18198021	YYSYDGSLQAEMGC-MYYSRTQBSA-N	476.489	3.174	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20219554	BVACJDMXTCZMLF-NRFANRHFSA-N	469.538	3.028	30	40	JGEB	
N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1	23956834	JVIKYJGWMGTHTR-UHFFFAOYSA-N	472.571	3.080	30	40	JGEB	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O	35898170	YCVXBBKFPLJMEB-RQJABVFESA-N	487.324	3.500	30	40	JGEB	
CC(C)N(C[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1)C(=O)OC(C)(C)C	40152727	BOVFNWFFVBHDIY-IBGZPJMESA-N	492.642	3.376	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1OC	102536045	SKNJMVRUSLVDRL-SBXHHDGASA-N	490.560	3.181	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	103926503	UPLMJIXLIALZCW-HOGKFDNTSA-N	454.523	3.004	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1	409408859	RWZGLHZOERMBJG-LATRNWQMSA-N	462.418	3.223	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	6545784	LMYRMERUWOGLNI-OAQYLSRUSA-N	461.312	3.046	30	40	JGEB	
COc1cc2c(cc1/C=C1/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	8396350	XYQPVLFYJWVXRH-ZTYBVADTSA-N	453.520	3.494	30	40	JGEB	
COc1cc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)ccc1OC(C)=O	8434965	ACOJDTAAGBSQFO-CVKSISIWSA-N	491.552	3.449	30	40	JGEB	
CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cccs1	14369170	YUWPBPKVNSWRIE-SFHVURJKSA-N	462.597	3.205	30	40	JGEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCOCC1	23107664	DUAQRTUUIBQHBD-QHCPKHFHSA-N	462.937	3.493	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccco1	104179145	KUWRDOVYNANERP-GHNGSUTGSA-N	451.306	3.340	30	40	JGEB	
CCn1/c(=N/N=c2\sc3cc(S(=O)(=O)ON)ccc3n2CC)sc2cc(C)ccc21	390822376	PLEAUJOBDDFPBC-FRRVGIRPSA-N	463.610	3.063	30	40	JGEB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2)cc1	408887013	LDQFUFJCLXQJFH-WSDLNYQXSA-N	455.452	3.162	30	40	JGEB	
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N2CCOCC2)cc1	408966280	ZGIOAKMXMKQWBV-POLMPROESA-N	466.563	3.011	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1	409356502	HIBMLKALXHWBMU-UHFFFAOYSA-N	461.390	3.380	30	40	JGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3646541	GMQFAXFZVQFAPM-NRFANRHFSA-N	491.503	3.468	30	40	JGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc12	8980766	BDQXWHKSSYGJMZ-NHFXJNLRSA-N	465.462	3.333	30	40	JGEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9088053	CYUYSWZOTAZEQX-AYWGPLOBSA-N	467.541	3.036	30	40	JGEB	
N#Cc1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)c1	9315548	CQMXCVAAVKAQAH-UHFFFAOYSA-N	499.570	3.172	30	40	JGEB	
N#CCCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	12691971	QCGBGJZSZOOYRF-UHFFFAOYSA-N	461.613	3.477	30	40	JGEB	
N#CCn1c(CSc2nnnn2-c2cccc(F)c2)nc2sc3c(c2c1=O)CCCC3	13109933	LFFKSYQWTLLYRH-UHFFFAOYSA-N	453.528	3.267	30	40	JGEB	
C/C(=C\S(=O)(=O)c1ccc(C)cc1)N1CCN(/C(C)=N/S(=O)(=O)c2ccc(C)cc2)CC1	19900249	LGMYXAUCSNZYRR-ULAJWHHBSA-N	475.636	3.363	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c2ccccc21	20676981	SAKPTKMHZXXZPL-WZQKQDCOSA-N	462.502	3.438	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)CCCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	33028350	HLZRILODTXVSKS-UHFFFAOYSA-N	476.602	3.114	30	40	JGEB	
N#CCn1c(COC(=O)CO/N=C2\c3ccccc3[C@H]3C=CC=C[C@H]23)nc2ccccc2c1=O	35044725	SUQLKNMEQWEKRQ-OSHAWZOESA-N	452.470	3.224	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1	102771343	CEGNKASTATTZLW-KZVIGXRYSA-N	459.502	3.424	30	40	JGEB	
Cc1ccc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2298292	ALPTZLICCQPIFA-UHFFFAOYSA-O	484.351	3.271	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(F)cc1	4767093	MVSMPYLKZFYAQY-ZKYUUJBMSA-N	459.514	3.407	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(F)c1	4767482	DWXGLRQTENJLJN-UQIDSAAFSA-N	459.514	3.407	30	40	JGEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)c([N+](=O)[O-])c1	8824903	ZMQUTPVOERDBID-LKUDQCMESA-N	485.909	3.259	30	40	JGEB	
C=CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	9633820	DBKVRDXJAYHXED-UHFFFAOYSA-N	483.619	3.113	30	40	JGEB	
O=[N+]([O-])c1ccc(NN=C2c3ccccc3-c3ccccc32)c(S(=O)(=O)N2CCOCC2)c1	12562671	AWKDVUTZAPQWLD-UHFFFAOYSA-N	464.503	3.461	30	40	JGEB	
Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)o1	14067493	KMXOGVHOCUXGOD-UHFFFAOYSA-N	490.545	3.078	30	40	JGEB	
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	16525939	HIVPAHZQZVXVKU-UHFFFAOYSA-N	492.932	3.237	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310201	VFELLOXCGWUSJP-QFIPXVFZSA-N	454.523	3.330	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1	22748780	ISXQVOGJKGMCOL-FOOJEKODSA-N	490.581	3.372	30	40	JGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409244276	ANWOLOANQHAMSV-SFQUDFHCSA-N	484.306	3.001	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)cc1	2189685	MGQPVISLQQWJLU-FOOJEKODSA-N	490.581	3.372	30	40	JGEB	
CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c(C#N)c1C	2782543	LKPKRYKRZVANHT-UHFFFAOYSA-N	456.484	3.409	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	9436966	JOCLVDHCWALXCQ-ZHHPLPSFSA-N	494.544	3.008	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(CC)c2ccccc23)cc1C	9557614	KJVWNGHCXCEGTH-HHHXNRCGSA-N	476.529	3.305	30	40	JGEB	
COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2)cc1	9662305	MWINDRYPKXFGKP-ZMOGYAJESA-N	484.490	3.054	30	40	JGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713330	BFLABEUHQCHICK-UHFFFAOYSA-N	457.490	3.009	30	40	JGEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)n2)n[nH]c1=S	23041884	MBPVHXGXVBOLQO-UHFFFAOYSA-N	490.636	3.138	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	102527481	ZTFJJHYTCQNLQR-MRJHHRETSA-N	453.495	3.285	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	409365757	OEAISHMUWHGLLN-UHFFFAOYSA-N	479.562	3.302	30	40	JGEB	
NC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409401562	BHFMCSTWRZMQBJ-UHFFFAOYSA-N	477.864	3.371	30	40	JGEB	
COC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409403902	JKJDILRDLFNHHR-UHFFFAOYSA-N	458.430	3.406	30	40	JGEB	
COc1ccc(/C=C/C(=O)Oc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])cc1	409409065	MKZCQDMXGCAAIQ-OZPQHWFCSA-N	487.468	3.363	30	40	JGEB	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@@H]1[C@@H](C#N)C(=O)OCC	1082654	HQAYJNIDSLXRNC-ZYHUDNBSSA-N	488.132	3.124	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)o1	8996459	ALLDVSMSRKVSHT-MOBKVPTQSA-N	454.523	3.129	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1	9186816	JSYONGGTTDKCII-JOCHJYFZSA-N	475.505	3.229	30	40	JGEB	
CC1CCN(CC(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)CC1	9418796	QAPUQRQXWHGACV-UHFFFAOYSA-N	453.631	3.308	30	40	JGEB	
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1	16472468	JRBBMDVQKNRITE-UHFFFAOYSA-N	468.579	3.212	30	40	JGEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	33608022	BRYXWAWGKQPSBX-UHFFFAOYSA-N	454.508	3.481	30	40	JGEB	
N#CCn1c(COC(=O)CO/N=C2\c3ccccc3[C@@H]3C=CC=C[C@H]23)nc2ccccc2c1=O	35044727	SUQLKNMEQWEKRQ-PUOADBHXSA-N	452.470	3.224	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	100885269	IGYDGGFRFQEQOF-JROKQLJMSA-N	481.393	3.373	30	40	JGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311289	CQEPHVYUIWDDNW-XUAZZVRSSA-N	491.429	3.258	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1	102897722	NUKZPWSODUXKFR-CJJGVWJISA-N	499.567	3.415	30	40	JGEB	
CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)NC1=S	408910115	JEWDIVBQCHCPNU-CXUHLZMHSA-N	456.321	3.156	30	40	JGEB	
CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409135521	YWZMVGMZPLSCCG-HNNXBMFYSA-N	452.301	3.321	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N	409278194	DBMDFQHFWBVZHN-UHFFFAOYSA-N	456.256	3.414	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	4764103	KFQROEKXKTVJNZ-YIILKADPSA-N	457.523	3.356	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1	9186472	VZGKLMQFLKAYJW-HOGKFDNTSA-N	454.523	3.086	30	40	JGEB	
O=C(CCN(/N=C/c1ccccc1F)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	13897462	GYPBUTCKYJKLLN-PCLIKHOPSA-N	456.543	3.450	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1	20219723	RBLALUABROLTOK-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(O)c1	20309391	HDSUYHWLNMAONU-QFIPXVFZSA-N	486.952	3.355	30	40	JGEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)nc(-c2ccccc2)c2c1CCC2	20650320	SDZFQUQOVMUCBX-UHFFFAOYSA-N	479.584	3.116	30	40	JGEB	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	21704485	MEFXWJXGHKCRTO-UHFFFAOYSA-N	477.999	3.453	30	40	JGEB	
CCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	239403108	RMZJQKWFKJLFSQ-UWNMQHKVSA-N	529.627	3.107	30	40	JGEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)cc1OC	4763882	UVUNANGHXYAUIT-NJDIQBRYSA-N	487.549	3.277	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3)oc12	8816779	SWHCSXQEUKYUJD-QFIPXVFZSA-N	462.502	3.352	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1[C@@H]1COc2ccccc2O1	9217824	LBSQADIBQRDRDM-INIZCTEOSA-N	497.602	3.357	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9301991	PXHUAZYDLNFMSR-SBXHHDGASA-N	492.528	3.204	30	40	JGEB	
N#C/C(=N\Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9349234	KPJFKDBWGCEKKV-VFCFBJKWSA-N	481.921	3.149	30	40	JGEB	
CCc1c(C)sc2nc(SCC(=O)N[C@@](C)(C#N)C3CC3)n(C[C@H]3CCCO3)c(=O)c12	11772883	XRDCXBTVCVYADP-QRQCRPRQSA-N	460.625	3.408	30	40	JGEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Br)c(O)cc2O)n1	16186624	WCWSXDTXOZZTMF-SSDVNMTOSA-N	458.320	3.169	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	24081157	ICBIENGJFXIIHS-XMMPIXPASA-N	480.561	3.313	30	40	JGEB	
CC(C)N(C[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1)C(=O)OC(C)(C)C	40152726	BOVFNWFFVBHDIY-LJQANCHMSA-N	492.642	3.376	30	40	JGEB	
COc1ccc(/C=N/N(CCOC(=O)c2cccc(OC)c2)C2=NS(=O)(=O)c3ccccc32)cc1	59488053	DPZADWPVENEHGC-YZSQISJMSA-N	493.541	3.346	30	40	JGEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C)c(/N=C4\N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1	67240882	DAHDDIMTSLHTOL-JTHBVZDNSA-N	498.674	3.064	30	40	JGEB	
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	84795649	ZDTWQJZUODUUTI-XMMPIXPASA-N	492.513	3.462	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)cc1OC	96335849	MBVYQVLSNZXCBF-KSFYIVLOSA-N	467.474	3.190	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318730	OLXXKRDPYWYTBY-SCQYRGFBSA-N	466.968	3.029	30	40	JGEB	
COc1cccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)c2cccc(Cl)c2)c1	102613344	SZWRBYLJOQIWSR-FYCHNGQMSA-N	473.941	3.342	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	205765523	QHJOXQZRVVKFQZ-OQLLNIDSSA-N	468.325	3.458	30	40	JGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N	408984974	JTBVIYFJEQCTOJ-OQLLNIDSSA-N	470.279	3.335	30	40	JGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3Br)cc2)C1	409138353	ALRQZUXVUVXNIE-MRXNPFEDSA-N	486.366	3.430	30	40	JGEB	
N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	3530218	LAOKXTAUMGSXOZ-UHFFFAOYSA-N	455.319	3.243	30	40	JGEB	
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccc(F)cc4)s3)c(=O)n2c1	8611532	FXNMUBHTGAVRCS-UHFFFAOYSA-N	476.518	3.462	30	40	JGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C#N)C1	9391485	GHQVATMXDPVLCC-UHFFFAOYSA-N	490.607	3.417	30	40	JGEB	
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)c(O)c1	12490974	GONGNQXRFXCXTO-ZRDIBKRKSA-N	494.544	3.346	30	40	JGEB	
COc1cc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc(C#N)n2)ccc1OC(F)F	14143648	ILCUDUCPXJICKV-AWEZNQCLSA-N	458.450	3.199	30	40	JGEB	
C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccc(OC)cc1	23554340	YRMZZCAYBHIFEN-UHFFFAOYSA-N	463.519	3.455	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cnc3c(c2)c(C)nn3C)n(Cc2ccccc2)c1C	40040301	OEJZJLAZEBWZFQ-UHFFFAOYSA-N	456.506	3.411	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccccc1C	96306051	XPHFRWCFIVRJBR-UWJYYQICSA-N	459.531	3.460	30	40	JGEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312404	ZTLQHPKOPDAJSI-LNQCCUSDSA-N	450.969	3.329	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	102697277	JIDOZDHDSBKOLR-SBXHHDGASA-N	477.605	3.320	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102705377	CGYKFHODXRHXJK-AYWGPLOBSA-N	480.561	3.156	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409358672	NATSFKYMEVLOKL-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(N)=O	1531337286	UPOZIPGWOQPHBP-DDFZXGMKSA-N	457.328	3.419	30	40	JGEB	
COc1ccc(CCN2C(=O)[C@](NC(C)=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	2242475	MZKCFJJTTGYQQY-QFIPXVFZSA-N	468.472	3.169	30	40	JGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1	8996796	JWNRBMJBXHCRLQ-LFVOPCPISA-N	459.340	3.441	30	40	JGEB	
CCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222256	JHNWVZBRYGHCFN-SZXQPVLSSA-N	456.462	3.279	30	40	JGEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(/N=C(\O)CN2CCN(C)CC2)c1	22787041	UGFGXHXYBDXYAP-UHFFFAOYSA-N	450.992	3.391	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1	32502585	PMXUGTGTGCSBGZ-LNQCCUSDSA-N	450.969	3.193	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32634637	WFPVJNDJARIEFR-ACDXOUECSA-N	470.494	3.386	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC	85412841	IOQKCPZHNVDIGF-OPAMFIHVSA-N	497.500	3.198	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316815	ADNAZPXWGTZKGN-NVOQOCLGSA-N	484.905	3.215	30	40	JGEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	101972103	VPHMQQBATLSRQU-MRJHHRETSA-N	454.479	3.149	30	40	JGEB	
O=C(COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1)N1CCOCC1	409401946	FUAUHDDDOVCYGA-UHFFFAOYSA-N	468.513	3.183	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1OC	9045949	IRIJCSWOFMQUSP-MOBKVPTQSA-N	454.523	3.086	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9222392	ZPGCITURJNHGKQ-BYNJWEBRSA-N	455.518	3.305	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c1OC	9270722	JPEKRPZFFWUSGZ-JBCNATCCSA-N	450.491	3.433	30	40	JGEB	
COc1cc(/C=C2\Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)cc(OC)c1OC	11866185	OUAFKWBYAUJXIJ-WQRHYEAKSA-N	455.463	3.468	30	40	JGEB	biogenic
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1	12650111	XNDGXEDSVVNSSP-YDZHTSKRSA-N	472.445	3.471	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1	13811209	NLSARUHIFPAKQO-PXCYAORCSA-N	453.523	3.049	30	40	JGEB	
Cc1csc([C@@H](C#N)C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)n1	23106591	GJZQSLGFTZADKL-INIZCTEOSA-N	450.611	3.380	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1OC	32508119	FSKITYOXUMFIKM-JITNXMJGSA-N	480.995	3.201	30	40	JGEB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	35898171	YCVXBBKFPLJMEB-RFGFWPKPSA-N	487.324	3.500	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c3c(c2)OCO3)c1	85413422	CCBZEQKZWHAXIY-QFIPXVFZSA-N	491.500	3.298	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102486705	SBMSFAXVPVECGG-MRJHHRETSA-N	455.507	3.479	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1	102870482	OJSKKJJLXLGSCB-HOGKFDNTSA-N	454.523	3.173	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102884374	GVKQSKGVHNVJFU-JBCNATCCSA-N	453.495	3.367	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409346455	OEELTXGCFCBONT-GFCCVEGCSA-N	490.310	3.086	30	40	JGEB	
CC(=O)Nc1ccc(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1	2716147	CYNOAYUTMKJZBF-HXUWFJFHSA-N	479.558	3.222	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1	4019569	GLMBDLGBVUWOSA-RCDICMHDSA-N	453.491	3.252	30	40	JGEB	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222312	SYLWSONJWFATTJ-BTMGPYGNSA-N	487.666	3.217	30	40	JGEB	biogenic,in-vitro
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3Cl)n2Cc2ccccc2)n(C)c1=O	8996639	WNDHMGWFTQXRCV-BHGWPJFGSA-N	457.321	3.235	30	40	JGEB	
Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1	9985344	HZVJKUSFBLVJRB-JOCHJYFZSA-N	461.515	3.146	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	20289188	QBWRRWOKRUXQFB-QFIPXVFZSA-N	484.936	3.022	30	40	JGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cnnn1-c1ccccc1Cl	62569706	PUWVEGBDPJYEBU-UHFFFAOYSA-N	472.958	3.424	30	40	JGEB	
CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)sc2c1CCCC2	408536323	QWHBNHVWOOMWKW-AWEZNQCLSA-N	469.519	3.414	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2286344	XTTKFVAIKQJXMO-VLOXRPPESA-N	496.610	3.352	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9271648	SWZWOLNAJAVRSK-SBXHHDGASA-N	480.561	3.156	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1	9272811	RGJPHCYUQQUJDO-FQEVSTJZSA-N	458.898	3.072	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nnc12	9665949	CKYTVMBPODTJSE-UHFFFAOYSA-N	450.911	3.486	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504009	UBVBBSKDIYRQOH-DZNXQGIDSA-N	452.960	3.319	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1	32508095	BFVFOJWQPXCROU-LNQCCUSDSA-N	450.969	3.193	30	40	JGEB	
CSc1nc(N2CCN(CC(=O)N(C)c3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95478996	UWUVKHZULHAGKS-UHFFFAOYSA-N	465.623	3.311	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc2c1OCO2	96335844	UCJIMAAXBRNNIQ-IBGZPJMESA-N	467.503	3.351	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	102537361	WABLODKKRBYMJW-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
Cc1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1I	408739944	GXIISLWHWAFKON-DGURAOSJSA-N	463.300	3.366	30	40	JGEB	
C=CCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)ccc1OCC	3373453	WLLMTIJIFFCMFD-GOSISDBHSA-N	479.396	3.266	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557538	RVABEXCSNZTDNQ-OQRWROFFSA-N	476.529	3.146	30	40	JGEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	11690855	MCSMOKOWIKCWTI-QUPMIFSKSA-N	459.481	3.216	30	40	JGEB	
C/C(=N/OCc1nc2c3c(C)c(C)n(CCCN4CCOCC4)c3ncn2n1)c1ccccc1	20591157	RCBGJKJOQDVAIF-CEUNXORHSA-N	461.570	3.359	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	33834318	IKVKCCJSKVHMFR-YIILKADPSA-N	487.549	3.279	30	40	JGEB	
COc1ccc(OC)c([C@@H]2[C@@H](Oc3cccc(C#N)c3)C(=O)N2CC(C)(C)N2CCOCC2)c1	48299765	PWTKCYIYDNBQQK-DNQXCXABSA-N	465.550	3.017	30	40	JGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(I)o2)cc1	59105071	AXWQVPCCKREWEC-VIZOYTHASA-N	469.098	3.268	30	40	JGEB	
COCCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102473448	KKFIRXZZHOKOBP-HFTWOUSFSA-N	461.909	3.260	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	102718688	FDLFGQFRIUHSQM-ZHHPLPSFSA-N	475.501	3.175	30	40	JGEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1OC	226010798	CSDSEGDVMUNRAS-UHFFFAOYSA-N	465.531	3.405	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C	408591290	SQVOWHTYKGANQE-ZPOAWCRHSA-N	460.490	3.398	30	40	JGEB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1C#N	409192001	SDAQZWBQQWIHEE-LZYBPNLTSA-N	489.269	3.273	30	40	JGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OCC	409358467	UPIXKDILOJMXGK-HNNXBMFYSA-N	451.479	3.052	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC	4767419	UGLSUCKRRFVCHF-YHBQJITHSA-N	457.523	3.268	30	40	JGEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9186485	LUTMAOKWNGEXLJ-HOGKFDNTSA-N	454.523	3.211	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1	9420065	KVHMVNQFJRRMMF-YPEPJUIGSA-N	464.952	3.026	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	9435327	XSEJVZKIMLWGMU-GOSISDBHSA-N	481.288	3.489	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1	9557090	ZPBACDTUQSPUEJ-UZTOHYMASA-N	474.513	3.139	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1	12631753	ANOSHSJRBHCNOK-UHFFFAOYSA-N	474.586	3.098	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	100446548	QQHWEGIBBABYAI-RPUIFAKWSA-N	489.528	3.433	30	40	JGEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	409281711	NXKDCFICPCFOEB-GFCCVEGCSA-N	474.311	3.299	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1	2189725	CBMRAXJIBWUENH-PHJXOXRPSA-N	466.584	3.425	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8996305	IHVRELPJJRMOBY-ZHHPLPSFSA-N	450.535	3.148	30	40	JGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	9244299	XVMODKPDUQNFEA-LEQIOXTRSA-N	450.535	3.392	30	40	JGEB	
C=CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1c(C)cc(C)cc1C	9469072	ANEQETGHLMXNOW-UHFFFAOYSA-N	457.596	3.264	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC(C)C)c2)c(O)c1	20309662	PEBHSZNOSRGHCE-QFIPXVFZSA-N	454.523	3.328	30	40	JGEB	
Cc1c(/C=N/c2ccc(C[C@@H](O)N3CCOCC3)cc2)c(O)n2c(nc3ccccc32)c1C#N	32099456	DMMPZNUAPGTSCK-SWOYFSSUSA-N	455.518	3.317	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102872808	MCWZVNUCXYDGKT-NXLSWJSLSA-N	488.496	3.492	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1	2189691	FYZRQQHVVCRSSA-FQWPPLDYSA-N	476.554	3.069	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	13043476	KHXNJYWXWCAGQW-RXKXMJEYSA-N	458.930	3.089	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC(C)C)c2)c(O)c1	20309660	PEBHSZNOSRGHCE-JOCHJYFZSA-N	454.523	3.328	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1	20395160	VLCWKRLMAWQNIY-HSZRJFAPSA-N	466.534	3.496	30	40	JGEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCCCC2	34864630	UXDWNTZJGARFKV-UHFFFAOYSA-N	493.054	3.487	30	40	JGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(N3CCCC3)n2)cc1	36020368	NTUUXHSNDKNABT-CIAFOILYSA-N	465.430	3.183	30	40	JGEB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)Nc2cccc(C#N)c2)CC1	49400454	JBHCTTWAENBULR-UHFFFAOYSA-N	498.996	3.017	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101299994	ZDEHHWYEPWDTSY-SJYAKKJOSA-N	480.011	3.086	30	40	JGEB	
O=[N+]([O-])c1ccc(N/N=C2/CCSc3ccc(F)cc32)c(S(=O)(=O)N2CCOCC2)c1	103385953	SMWHLCOXFBCREN-PGMHBOJBSA-N	466.516	3.067	30	40	JGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C1	6559753	GSOKVPFKIGGKDE-UHFFFAOYSA-N	488.591	3.171	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c1C	9178393	ZYENTYVYEBVMOK-JOCHJYFZSA-N	483.565	3.347	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)c([N+](=O)[O-])c1	18021076	QSKPBKCTDZXCHQ-YHJVDBJQSA-N	456.495	3.468	30	40	JGEB	
COc1ccc2c(c1)c(CC(=O)ON1C(=O)CCC1=O)c(C)n2C(=O)c1ccc(Cl)cc1	100078426	UBRFPULIXPNAAL-UHFFFAOYSA-N	454.866	3.450	30	40	JGEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102859885	XUMHXVKXVZAZKB-AYWGPLOBSA-N	450.535	3.012	30	40	JGEB	
COC(=O)COc1cc(Br)c(/C=N/n2c(S)nnc2-c2ccccc2)cc1OC	409061646	YXPLHNHYLSURLX-UFFVCSGVSA-N	477.340	3.439	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1	409279263	GOTUCYCHVHFMDY-UHFFFAOYSA-N	474.311	3.466	30	40	JGEB	
COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409408508	QYNSUPDLMXCZCI-GOAHMHIGSA-N	461.518	3.175	30	40	JGEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1	3318889	IWFQAPFTCMPXJV-UHFFFAOYSA-N	475.526	3.495	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9177724	DIPKDXCXKNXNNT-QFIPXVFZSA-N	490.560	3.268	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1C	9186589	PKSNCBYVSSPMFM-HXUWFJFHSA-N	457.502	3.087	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C	10002250	YJXBIPQAGRNEHY-UHFFFAOYSA-N	481.578	3.451	30	40	JGEB	
C[C@H]1[C@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)Nc2ccccc21	253563015	DYEWIURUKITHER-KGLIPLIRSA-N	457.512	3.172	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(Br)c2)C(=O)NC1=S	408902878	MTZLOIRHSXEPLJ-WEVVVXLNSA-N	460.147	3.033	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(C)c1ccc(Br)cc12	8748010	ZBRJHKLHPCNDJF-JOCHJYFZSA-N	475.339	3.070	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1	9057973	BAQBERRWARJGDZ-UHFFFAOYSA-N	471.542	3.044	30	40	JGEB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)cc2C1=O	9700509	DVXGHYVXFCDNBZ-UHFFFAOYSA-N	477.517	3.040	30	40	JGEB	
COCCOC(=O)c1c(NC(=O)CNc2cccc(C#Cc3ccccc3)c2)sc(C(N)=O)c1C	12634714	HKOIJOUQCBYKIV-UHFFFAOYSA-N	491.569	3.409	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1	20219705	LCOYCISDPORLDN-NRFANRHFSA-N	498.536	3.246	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	20309875	SBPNKFIEFWSXSY-QFIPXVFZSA-N	454.498	3.059	30	40	JGEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	67189964	GOAMLBBJSBOIOO-INIZCTEOSA-N	490.589	3.421	30	40	JGEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	9165520	TZQDLUGBLUJWIA-JXDROGBKSA-N	497.577	3.277	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	9409871	KMNKUFPYOBCYAJ-KLQLYEPUSA-N	466.968	3.272	30	40	JGEB	
N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	9540039	BVKKJZINDHHCRH-UHFFFAOYSA-N	469.567	3.213	30	40	JGEB	
COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1OC	20029573	FGLUAJUJKRQQPC-ZMFRSBBQSA-N	452.540	3.285	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(OC)ccc(OC)c3n2C)cc1	100823948	BXXXNNGCZWWRQZ-VHXPQNKSSA-N	487.603	3.361	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	102369137	KSBZPHDYIVZCOR-AYWGPLOBSA-N	465.550	3.013	30	40	JGEB	
COCCCn1/c(=N\C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102469996	JSOFHLWXABNFSF-QTPXRLDASA-N	453.502	3.007	30	40	JGEB	
CCOC(=O)/C=c1\s/c(=C\c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccc(C#N)cc1	3303670	BLEAPANMEGVXAN-YZLQMOBTSA-N	458.461	3.021	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8859462	KTOKLBAQMFVWPD-HXUWFJFHSA-N	471.579	3.069	30	40	JGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12581821	OGMWIQDKXIBKCT-QGZVFWFLSA-N	497.646	3.094	30	40	JGEB	
N#Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(Cc3ccco3)CC2)cc1	22931198	NADVWIPZDGDTQM-XMMPIXPASA-N	457.513	3.232	30	40	JGEB	
N#CCCN(C(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)c1ccccc1	40071829	SHKIYONSYSTQSR-INIZCTEOSA-N	470.323	3.292	30	40	JGEB	
CCn1cc(C(=O)Nc2ccc(C#N)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338272	QNGPAMCIBQXALT-UHFFFAOYSA-N	492.605	3.155	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102714616	WLMKTVXANSWENJ-MRJHHRETSA-N	472.513	3.225	30	40	JGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225641198	UOCOPFVSQSFKGJ-TXTKFYIRSA-N	459.520	3.126	30	40	JGEB	
CCOc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408536241	QQLDUZQVEISQBI-MRXNPFEDSA-N	477.258	3.291	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	408817452	UBFIOYFNHDLBJS-CXUHLZMHSA-N	469.837	3.325	30	40	JGEB	
Cc1ccc(C(=O)O)cc1/N=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409384118	BFIYOEBDZQDOQG-FMCGGJTJSA-N	461.312	3.444	30	40	JGEB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	9633943	KCAJYNJMWVCSQM-KVMVOAJRSA-N	462.535	3.220	30	40	JGEB	
Cc1ccc(CN2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)CC2=O)cc1	9714530	NWJQRYHETNHYIZ-FQEVSTJZSA-N	482.606	3.233	30	40	JGEB	
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1	12389911	NRZXEDJQCUOYIU-FQEVSTJZSA-N	455.518	3.430	30	40	JGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1	13147888	CEBKKGJAVDFIHF-KPKJPENVSA-N	453.447	3.020	30	40	JGEB	
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	13581753	RJXKNAUJSJAXEV-WQRHYEAKSA-N	478.555	3.423	30	40	JGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	30595854	HIHIWSBNZHQLOV-UHFFFAOYSA-N	452.414	3.336	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1OC	408728462	MSWFJVMTISMKJO-MBZGMTBISA-N	480.302	3.230	30	40	JGEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(I)c3)C2=O)cc1	408784834	VROBZXOWORUFJT-XNTDXEJSSA-N	487.253	3.168	30	40	JGEB	
O=C(/C=C/c1ccccc1)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409407734	HBMOKWDNHSHDKC-AUZNHGFYSA-N	457.442	3.355	30	40	JGEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	1531383762	AOSAZAQQVOYFRN-MZJWZYIUSA-N	487.472	3.117	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1C	8984974	IXRYBEXHHFSXOM-IBGZPJMESA-N	459.568	3.400	30	40	JGEB	
C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288081	JSARUXIPYIHRAD-HXUWFJFHSA-N	451.479	3.224	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1	9557092	ZPBACDTUQSPUEJ-XHCCPWGMSA-N	474.513	3.139	30	40	JGEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	33637063	JAOCRFUFWBSJCJ-LFTGDJOOSA-N	456.476	3.179	30	40	JGEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@H]21	35369318	SIKXUJGIMDPMLF-GHDARCQNSA-N	452.308	3.111	30	40	JGEB	
CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(I)c1OCC	59596894	ROXBPBHXOGBYAD-JYRVWZFOSA-N	460.293	3.195	30	40	JGEB	
CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C#N)cc1)C1CCCCC1	65734908	HLAZDRUUDUBAQU-LEWJYISDSA-N	454.571	3.249	30	40	JGEB	in-vitro
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)CC2)cc1	89638924	REBCXYRQGZVGSG-UHFFFAOYSA-N	475.570	3.446	30	40	JGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311288	CQEPHVYUIWDDNW-RYCSHZHPSA-N	491.429	3.258	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	102540912	JXENLSADPDYVBA-AYWGPLOBSA-N	477.517	3.421	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)N(Cc3ccccc3)[C@](C#N)(CO)C2)cc1	306145348	CERYWAAUUQJBTC-FTJBHMTQSA-N	461.587	3.498	30	40	JGEB	
CN(C)c1nc(=NCc2ccccc2)nc(N/N=C/c2ccc(-c3ccccc3C(=O)O)o2)[nH]1	408718431	NTBAKSDTAAZBMH-CVKSISIWSA-N	457.494	3.376	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)/C=C\C=C\SC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	1548391110	LFBSCRUKYUQCGX-FBARBASESA-N	463.563	3.116	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	8934664	JZCSZJKMIWQMSS-QFIPXVFZSA-N	486.590	3.456	30	40	JGEB	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	15609163	BUQFFZUVLIXCHQ-KRWDZBQOSA-N	468.579	3.126	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1	32502899	BWGDSAMLZBGTDF-QNWGQDPCSA-N	450.969	3.193	30	40	JGEB	
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccs2)C1	59488756	FRQQFPOGDRVCPB-SITPEIFSSA-N	493.611	3.371	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c(C)c1	102542046	IUDGAWJSKWMHFE-MOBKVPTQSA-N	454.523	3.004	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	102554980	CJRAROXHSWAHEL-IIYZAJTGSA-N	485.533	3.187	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	102562894	ZMXWEIFBEAYSDJ-AYWGPLOBSA-N	468.550	3.474	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC	102713850	MNGDHDJCNOSQLB-HOGKFDNTSA-N	455.507	3.479	30	40	JGEB	
CCOCc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1OC	2733142	MZNDEVPURLWSDE-UFFVCSGVSA-N	459.532	3.485	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1	10001431	FGCIVKCBKDHNNJ-UHFFFAOYSA-N	497.577	3.151	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	32502945	RRSRTKGOMUVLCG-PTOKGBLOSA-N	480.995	3.201	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506758	RJTGLWZWLXDOBU-JFOZHCFESA-N	483.384	3.432	30	40	JGEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1c(Br)cc(Br)cc1Br	100005846	UDPCNDGRWRJKOE-PXNMLYILSA-N	497.998	3.204	30	40	JGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225641228	UOCOPFVSQSFKGJ-ZRCGQRJVSA-N	459.520	3.126	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	408909333	GKWOOKFMNPOHQR-WOJGMQOQSA-N	467.503	3.167	30	40	JGEB	
C=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OCC)c(OC)c1	9553757	SRJZNOIDSRGDDX-UHFFFAOYSA-N	482.558	3.195	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1[C@H]1COc2ccccc2O1	10213370	SGOWEMRWJNJLBK-BFUOFWGJSA-N	478.534	3.266	30	40	JGEB	
C=CCSc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1	10676917	QSDLTEIZSWGIEA-UHFFFAOYSA-N	470.506	3.128	30	40	JGEB	
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392701	WDHVJOYHEDFWDL-OAQYLSRUSA-N	452.536	3.060	30	40	JGEB	
CCN(C/C(O)=N/c1ccc(Cl)c(C(F)(F)F)c1)C/C(O)=N/[C@H]1CCS(=O)(=O)C1	82060704	BWMLWSMIKYMVNY-LBPRGKRZSA-N	455.886	3.412	30	40	JGEB	
O=C(c1ccccc1N/N=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1)N1CCOCC1	101932128	WZIOIJCPOQYPRB-ZZIIXHQDSA-N	498.499	3.286	30	40	JGEB	
CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)sc2c1CCCC2	408533113	JKOOXCFHYFBTJO-WMHQRMGPSA-N	457.552	3.389	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	409364143	VKFWZRHUNDRRTR-UHFFFAOYSA-N	475.457	3.279	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)n(C[C@@H]2CCCO2)c1C	15026770	FDFOQPGKDOFDRW-UGKGYDQZSA-N	461.570	3.368	30	40	JGEB	
Cc1cc(NCc2ccccc2S(=O)(=O)N2CCOCC2)n2c(nc3ccccc32)c1C#N	25251953	JRPIDWPSWRHLEF-UHFFFAOYSA-N	461.547	3.301	30	40	JGEB	
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3F)cc2)cc1	67896502	WDFXISNRRFDPGV-ILBGXUMGSA-N	459.477	3.411	30	40	JGEB	biogenic,in-vitro
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)s1	102604432	GRMISORWWOQUKE-GHNGSUTGSA-N	453.451	3.383	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(I)c2)s1	225792822	PZKATPKIIPNBMV-UHFFFAOYSA-N	469.351	3.230	30	40	JGEB	
CN(C)c1nc(N/N=C/c2cc(Br)c(O)cc2O)nc(Nc2ccc(F)cc2)n1	408721044	IVLOZDGMIGOFRB-ZVBGSRNCSA-N	462.283	3.440	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409304406	LEBQPIUVUXTHTO-SNVBAGLBSA-N	475.255	3.110	30	40	JGEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=NS(=O)(=O)c1ccccc1	2032918441	DBIFNSVTNVVEES-IBGZPJMESA-N	475.592	3.049	30	40	JGEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	703244	FIZBSBSDEQNQPS-CJAUYULYSA-N	476.573	3.483	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	9067694	DUTKJJHOWGENBM-NXLSWJSLSA-N	478.545	3.014	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)o1	9123060	MPYGOUFLDHGJCW-MOBKVPTQSA-N	450.491	3.478	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	101287346	CNJIRADQYZCYKL-SBXHHDGASA-N	462.546	3.314	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102695313	KWEILDRTJVPWSP-MOBKVPTQSA-N	485.533	3.488	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118934129	BFZQLSPWJPPRJJ-AGPKWWGWSA-N	464.628	3.182	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(C)cc1	408548877	MPWYOBFHZKUXEJ-UDWIEESQSA-N	450.491	3.377	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409363324	VZCVDPDFXKKDIQ-UHFFFAOYSA-N	483.525	3.051	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1C	8921091	IXRYBEXHHFSXOM-LJQANCHMSA-N	459.568	3.400	30	40	JGEB	
CC(C)c1ccc(-c2noc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)n2)cc1	9255539	XFASIUCJESQTRJ-UHFFFAOYSA-N	454.508	3.409	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	9354201	GSKUFCLRKMLHHQ-SBXHHDGASA-N	478.545	3.396	30	40	JGEB	
N#CCCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21	9492524	WJGDYZZYXLZCTE-SFHVURJKSA-N	460.625	3.390	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(CCC)c2ccccc23)cc1	9557102	KPLRKHRBXLGUJR-MHZLTWQESA-N	476.529	3.387	30	40	JGEB	
CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccc(Br)cc12	9730669	HKIXVDRXUGHRAQ-QFIPXVFZSA-N	475.339	3.434	30	40	JGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc1	13029634	OMCCMWJLHWINNQ-BYNJWEBRSA-N	471.517	3.086	30	40	JGEB	
Cc1ccc(C)c(N2N=C(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)CCC2=O)c1	31118952	ZZYHQFZHNVZKPM-UHFFFAOYSA-N	487.539	3.314	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1OC	32507504	PCWQUWZOMQYVMQ-BFNGYNHWSA-N	498.985	3.340	30	40	JGEB	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccc(F)cc2)CC1	100428795	KAFOPVLMJQYCLX-UHFFFAOYSA-N	480.609	3.329	30	40	JGEB	
Cc1c(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cccc1[N+](=O)[O-]	102478121	XZHMPNMBPZDKPS-SLMZUGIISA-N	470.489	3.443	30	40	JGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735172	XSPWNSRWSILMQJ-WZLGSTDNSA-N	463.578	3.449	30	40	JGEB	
CCCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21	102867295	MVAAGKDYUFMJMU-FSLHIAPTSA-N	473.529	3.327	30	40	JGEB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)cc1OC	226011562	BGWOSYSTTQDYJU-UHFFFAOYSA-N	479.558	3.448	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC(C)C	409362466	UYPWKLRLYDRJGY-UHFFFAOYSA-N	459.886	3.367	30	40	JGEB	
COc1ccc(-c2nnn(Cc3c(Br)c(=O)n(-c4ccccc4)n3C)c2C#N)cc1	2571244	GUOWHEOIIUAEDR-UHFFFAOYSA-N	465.311	3.126	30	40	JGEB	
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)c1ccc(C#N)cc1	12531647	YAKDNQABCYGZOH-KCXKOMAXSA-N	455.599	3.167	30	40	JGEB	biogenic,in-vitro
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2c(c1)OCCO2	12767211	KXUKDKDKINPHQI-DEOSSOPVSA-N	483.590	3.244	30	40	JGEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1	12772261	JZOBJSGKRQFWFD-FQEVSTJZSA-N	455.536	3.017	30	40	JGEB	
C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	22133032	IPURPAKQHJQIJI-GNVFRLJNSA-N	461.609	3.408	30	40	JGEB	
O=C(CN1CCn2cccc2[C@@H]1c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	84525741	SIGKXXCZMHUXTN-VWLOTQADSA-N	477.590	3.002	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCCN(C)C	102497470	RCKDVCOZMOXFHF-IAMBOQNYSA-N	462.550	3.333	30	40	JGEB	
COc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1Cl	113564702	SEZSNCNFHKOYNS-MRXNPFEDSA-N	453.911	3.371	30	40	JGEB	
C#CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409292343	GHHKYYUVZHBLDK-UHFFFAOYSA-N	456.296	3.379	30	40	JGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O	1531385615	ZFCDKALHSXFDRY-VULFUBBASA-N	459.458	3.426	30	40	JGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)c1OC	8838204	LMSIXBBHWMTJHU-QFIPXVFZSA-N	478.549	3.190	30	40	JGEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1	9424169	CRVVQPRYHYDVMK-OAQYLSRUSA-N	468.506	3.480	30	40	JGEB	
COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)cc1	13660374	MXJIJVQOQUEMAJ-JBKZKCMPSA-N	483.549	3.058	30	40	JGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1C	20309853	WQXFYBHWEZVVFH-JOCHJYFZSA-N	454.498	3.059	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1	32503945	AGAGBUSQXBFVSP-YMYHBSLRSA-N	464.996	3.188	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634984	YRHIUZGYTNKGEN-FBILQTODSA-N	499.383	3.269	30	40	JGEB	
Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)[C@@](O)(c3cccnc3F)C2(F)F)cc1	2362804681	IHZNNZWWBSMUDL-HRAATJIYSA-N	488.484	3.334	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1[C@H]1COc2ccccc2O1	8898482	HSSRQFXCRSGIHM-HXUWFJFHSA-N	466.519	3.479	30	40	JGEB	
CCOC(=O)c1c(NC(=O)COC(=O)COc2ccc(C#N)cc2OC)sc2c1CC[C@H](C)C2	12568759	FYWZFQDWLCDFDV-AWEZNQCLSA-N	486.546	3.491	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	13811243	SHJQXFHYWDUKAI-UDNNWMAASA-N	451.551	3.279	30	40	JGEB	
O=C(C[C@@H]1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccc(Cl)cc1Cl	16524327	JOKXWIAASQWGHJ-AWEZNQCLSA-N	463.302	3.121	30	40	JGEB	
Cc1ccc(S(=O)(=O)N2CCN(C/C(O)=N/c3nnc(-c4cccc(C)c4)s3)CC2)cc1	21704743	NGIRLMYBBLHVFY-UHFFFAOYSA-N	471.608	3.416	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	85412828	ZLWGGCJRTAFDHT-HSZRJFAPSA-N	496.560	3.395	30	40	JGEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	100894583	CXEWKALHUQRBRK-COPMAWBXSA-N	475.592	3.049	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Cl)c1	102800454	MWZCOTJJWFKNDU-NHFXJNLRSA-N	492.981	3.049	30	40	JGEB	
Cc1cccc(C)c1-n1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)NC(C)C	103369894	IXPMKOSBNKUGPM-MJBHKSGXSA-N	483.540	3.145	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	169693400	NLTZKKWSLMIBDE-SKVLZSBVSA-N	487.549	3.364	30	40	JGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N	409360526	QQGFRKOYKXNONB-ODLFYWEKSA-N	453.432	3.425	30	40	JGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	6157743	WIZCNUYFXIYUMS-SJTPKYKMSA-N	496.364	3.273	30	40	JGEB	
CN(C)/C=N/c1nc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C#N)cc1C#N	8925779	OCKAGKUYFITDBN-KVSWJAHQSA-N	462.867	3.440	30	40	JGEB	
C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9513906	NOMVTRWMMSUZRT-CHWSQXEVSA-N	480.637	3.368	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556939	ZFHHAZHLIBECMC-DEOSSOPVSA-N	452.894	3.252	30	40	JGEB	
C[C@@H](/N=C1\SCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	12549359	WFMLPXCKHBZYDX-LBNMDVIHSA-N	459.593	3.014	30	40	JGEB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nc(C)c(C)c(C)c2C#N)c(=O)[nH]c1=O	12589325	UVZKRVJECAFHPL-UHFFFAOYSA-N	486.642	3.282	30	40	JGEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc(Cl)cc1	12603672	YDLASWIRVLXBKY-JOCHJYFZSA-N	498.008	3.252	30	40	JGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)c1	13127284	UDFDLDVDZBWNIA-QHCPKHFHSA-N	478.549	3.190	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2OC(F)(F)F)CC1	16725065	BVDBAZVRMLWICH-UHFFFAOYSA-N	453.442	3.496	30	40	JGEB	
C=CCn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1	17708509	JQXZGZFIHSNOSK-KRWDZBQOSA-N	467.016	3.055	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1	20191029	CVIXPQKHJPZSIR-OAQYLSRUSA-N	469.469	3.035	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	100885265	IGYDGGFRFQEQOF-SFEXGQDGSA-N	481.393	3.373	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9236680	YGBLOAFPYFZALH-MOBKVPTQSA-N	498.963	3.271	30	40	JGEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1	20309311	FACZRXFGCYMRET-QFIPXVFZSA-N	454.498	3.140	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c(O)c1	20309409	GQTHEZVBYZBJDL-JOCHJYFZSA-N	486.952	3.355	30	40	JGEB	
N#CCCN(C(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)c1ccccc1	40071828	SHKIYONSYSTQSR-MRXNPFEDSA-N	470.323	3.292	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccccc1	100913118	OYHNKXHMSHEFFH-RABLAQOOSA-N	461.521	3.293	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1OC	101318278	SRWFGPAXUFNGDE-CVGGIDTCSA-N	474.604	3.165	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102925133	QAGYGDTWJGPZGM-NHFXJNLRSA-N	482.562	3.486	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OC(C)C)cc2Br)C(=O)NC1=S	408903476	YJTVYTJHTPJNGW-MDWZMJQESA-N	453.358	3.448	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(I)cc3)o2)C(=O)NC1=S	408903689	WJZWRFSSDGPRDK-GXDHUFHOSA-N	464.284	3.364	30	40	JGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409358465	UOYGJAWVVCAQTP-UHFFFAOYSA-N	461.390	3.380	30	40	JGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	9159864	GPCCYYAGCBPAIB-QHCPKHFHSA-N	465.550	3.171	30	40	JGEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccc(F)cc3)CC2)cc1	13097095	RSFPHNHLPXXIEA-UHFFFAOYSA-N	472.586	3.202	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)ccc2O1	24146848	RYEFXAUORFLGBZ-UUOWRZLLSA-N	462.546	3.311	30	40	JGEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cc2c(cc1Br)OCCO2	24922176	HNHPENUPGXRDBF-UHFFFAOYSA-N	456.300	3.323	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101300046	CPOHNVIKXJRJGY-SJYAKKJOSA-N	464.012	3.250	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	102732535	CDTYMHFLDLLHFA-AYWGPLOBSA-N	465.550	3.014	30	40	JGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	102745666	VPJHPRILCXMWJE-YDJIHCHBSA-N	452.898	3.452	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	103892425	QYUSNRLXEYSTEO-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(Br)ccc1F)C1=C(N2)c2ccccc2C1=O	987315	CDHUJSNRSVLEDV-HNNXBMFYSA-N	468.282	3.151	30	40	JGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1	9231923	JVFYNMABYOQNSC-HNNXBMFYSA-N	461.440	3.378	30	40	JGEB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(F)c21	13043683	RQMRJBKRVAUOLS-ROMGYVFFSA-N	485.566	3.421	30	40	JGEB	
COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc(N)nn32)cc(OC)c1OC	18200854	ANBIIXJZQXLVTF-WLRWDXFRSA-N	453.524	3.363	30	40	JGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	20264624	SPGYOOOBHVGZBM-QHCPKHFHSA-N	484.549	3.296	30	40	JGEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)C)c2ccccc2S1(=O)=O	21173529	AQTARBANTZCKNL-UHFFFAOYSA-N	457.504	3.005	30	40	JGEB	
COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccccc2C#N)CC1	33170199	ICLMJXYNDDIHTE-UHFFFAOYSA-N	460.563	3.414	30	40	JGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307800	IQHKSAABRCNMRD-JFOZHCFESA-N	483.384	3.432	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101928215	ZMLVUHQJOAEWGD-JBCNATCCSA-N	453.495	3.365	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1C	102516365	CWXSFRPUVDLBGG-ZMESVYRVSA-N	468.535	3.188	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102727135	HYYLCYJSVLFUAO-LFVOPCPISA-N	489.366	3.450	30	40	JGEB	
CCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919459	BCLLLWYUTGLCNF-FAJYDZGRSA-N	471.517	3.388	30	40	JGEB	
CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nc(N)c(C#N)cc2C#N)c2ccccc2)cc1	215762458	ZTRSPAVSSIRMPG-HXUWFJFHSA-N	492.586	3.177	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O	409085816	ZSSFUNPEPRKWRR-UVTDQMKNSA-N	465.325	3.309	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)cc1OC	8791047	XOQPAXCVLHSERS-BYINCCNUSA-N	487.530	3.021	30	40	JGEB	biogenic
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc(Cl)ccc3O)nc(N3CCOCC3)n2)c1	8872812	YLLKCPAIVUHNFN-WSDLNYQXSA-N	470.877	3.165	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	9462554	YEZOODKYOWUNQJ-QNGOZBTKSA-N	494.642	3.236	30	40	JGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@]12C(=O)N(CC)c1ccccc12	9926776	TXIFPNXSCNIPEV-JYRCXFKTSA-N	488.540	3.464	30	40	JGEB	
CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2CC)c1C	96837552	WOFMVBNHQOUOIZ-NOYUCGDMSA-N	483.977	3.091	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	100549108	BVHFEGZKDGKGSM-YYDJUVGSSA-N	480.567	3.486	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C	102377715	QJKLJKAKZJQCOH-NXLSWJSLSA-N	480.561	3.242	30	40	JGEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1	408721115	KSKCRZULRXNSBS-MSXFZWOLSA-N	470.449	3.008	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccccc1	408932036	AYAMVISCMRPGLC-WBUAKJRLSA-N	455.536	3.200	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(=O)OCC)nnc12	3292014	ZLMBLHQBZOYAGR-UHFFFAOYSA-N	463.519	3.138	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8897886	WGBBEOBWEOXSTL-HOGKFDNTSA-N	486.952	3.111	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9275179	FWAIBZLWTSVTOF-IBGZPJMESA-N	489.594	3.316	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	13535230	MIGJXAWAHRAIQX-HSZRJFAPSA-N	466.534	3.004	30	40	JGEB	
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1)c1ccccc1	13811192	URLRWPSBCITEQC-MBENZMNMSA-N	457.580	3.341	30	40	JGEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20083620	HKFJXJBICOLFFI-JOCHJYFZSA-N	469.969	3.317	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1	21715939	WSIWRNZKWYHDSL-UHFFFAOYSA-N	459.593	3.211	30	40	JGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32504960	SGEJSZFXVSDYFN-OOADYSHXSA-N	465.394	3.293	30	40	JGEB	
COc1cccc(C(=O)[C@H]2[C@@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	33821873	DARMLEKYZGGPMD-UDFVPUEDSA-N	450.498	3.336	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	85412837	IOQKCPZHNVDIGF-AOMKIAJQSA-N	497.500	3.198	30	40	JGEB	
C=C1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1	98088072	BLYNQWCAFUPIDB-VMODYCNZSA-N	468.509	3.241	30	40	JGEB	
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302700	GPLPJGVHGGDULY-SFEJASTKSA-N	450.626	3.305	30	40	JGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313595	DPIFPDINQNSDQH-AYWGPLOBSA-N	466.534	3.297	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102926747	CENMRLDGGNKQQM-JBCNATCCSA-N	453.495	3.285	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCCN1CCOCC1	102932887	SRFMYRUKMCSFGQ-HOGKFDNTSA-N	470.953	3.493	30	40	JGEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	9409869	KMNKUFPYOBCYAJ-XMVKNADUSA-N	466.968	3.272	30	40	JGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1	9926811	SZEDOXCAFRATMQ-MRXNPFEDSA-N	459.340	3.048	30	40	JGEB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	12565409	AUZZUJKRBCGDMX-UHFFFAOYSA-N	494.485	3.087	30	40	JGEB	
CC(C)Cc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1COC(C)(C)C2	13608700	HRANUMMGYRDIFU-UHFFFAOYSA-N	468.627	3.220	30	40	JGEB	
COc1ccc2[nH]cc(CC/N=C(/c3ccc(F)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	16957051	DKHKBBBZSTZLRR-QLYXXIJNSA-N	450.470	3.014	30	40	JGEB	
CC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c2c1	32093294	QULZOPINBZWYNO-XMMPIXPASA-N	472.549	3.220	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1	35388406	GGLZHYONLZEWIB-XMMPIXPASA-N	478.549	3.384	30	40	JGEB	
C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2	35683085	GJMDINACLRNMOL-WJOKGBTCSA-N	458.927	3.183	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)cc1OC	96335850	MBVYQVLSNZXCBF-AOMKIAJQSA-N	467.474	3.190	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313485	XNOLVCAAKMVUML-SCQYRGFBSA-N	450.969	3.193	30	40	JGEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1	103009853	HGPKIIBWWLOVJD-UHFFFAOYSA-N	496.655	3.050	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409407892	VWRRTZDBCQPMIM-ZBERQUOHSA-N	460.914	3.210	30	40	JGEB	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	4764090	KFQROEKXKTVJNZ-LPLGYCIKSA-N	457.523	3.356	30	40	JGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	8384656	GGNXWZUILSIZFC-HSZRJFAPSA-N	466.534	3.090	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	9008736	OCBNOSKOTVYDNF-IUKMQXEJSA-N	492.572	3.404	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	12573728	UUJLULNKUIZMEM-VXLYETTFSA-N	471.879	3.339	30	40	JGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	13506282	PKDIUDZTSLXHFH-QFIPXVFZSA-N	455.580	3.301	30	40	JGEB	
COCCCn1c(=O)c2ccccc2n2c(SCCC(=O)Nc3ccc(C#N)cc3)nnc12	32903267	MJYTVGPEOZWBGV-UHFFFAOYSA-N	462.535	3.073	30	40	JGEB	
C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(CC)C(=S)N1c1ccccc1	33510271	RONPYILGBDKLBI-RSFSRFMPSA-N	498.699	3.243	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975497	QOYIOIRHQXXIPV-LRWZUSMTSA-N	481.983	3.386	30	40	JGEB	
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309065	MZOBUVUSWSXJJE-YMYHBSLRSA-N	480.995	3.419	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1	102533087	SSZMATPJBVERTN-NHFXJNLRSA-N	453.520	3.474	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1	102889084	PNTYRMMYEOGOEF-MOBKVPTQSA-N	475.453	3.459	30	40	JGEB	
C[C@H]1C[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)Nc2ccccc21	253564092	GDIIWILYFHGWSA-KGLIPLIRSA-N	457.512	3.172	30	40	JGEB	
Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccccc1	12524371	LTGSNLNDYFWXMP-UHFFFAOYSA-N	496.565	3.371	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3c(F)cccc3Cl)n2Cc2ccccc2Cl)n(C)c1=O	12531724	BQNRIZNKMIRJDY-KIBLKLHPSA-N	475.311	3.374	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13041527	QEVSHPPIKOTDGK-OVGZCAFISA-N	481.393	3.373	30	40	JGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C	15019802	UCSZRZQSZLHXDW-CALCHBBNSA-N	495.646	3.451	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147515	HBMQXAGSUVTHPZ-NDEPHWFRSA-N	489.572	3.302	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32502605	OGASRPBBXQQPGB-NZEUXEMISA-N	450.969	3.193	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1	36127436	HIFAVEAAKGZBKC-LUDQZLGDSA-N	466.584	3.425	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc2c1OCO2	96335843	UCJIMAAXBRNNIQ-LJQANCHMSA-N	467.503	3.351	30	40	JGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301217	QJPDWDBWLQLRDD-KDAGDKNYSA-N	457.621	3.377	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Cl)c1	102800456	MWZCOTJJWFKNDU-YDJIHCHBSA-N	492.981	3.049	30	40	JGEB	
CCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	504574830	DALKLAYLIPSCQL-AHEIZVLPSA-N	472.578	3.335	30	40	JGEB	
CCc1cccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4C[C@H](C)O[C@H](C)C4)c(C#N)c32)c1	12541259	SSBBTYVFKDQCLY-OKILXGFUSA-N	457.538	3.063	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc(OC)c1OC	13568671	YBHOOQNQKPTCKR-GDBMZVCRSA-N	451.475	3.445	30	40	JGEB	
CC(C)(C)C(=O)/C=c1/s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)Nc1cccc(C#N)c1	33695242	LJLGDMYPIRFHAN-WIYREJOOSA-N	497.979	3.437	30	40	JGEB	
CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)c2ccccc2)=C(C(=O)OCC)C1=O	409053623	NRDZACZUQCYYDN-RGEXLXHISA-N	481.526	3.490	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c([N+](=O)[O-])c1	409296763	IYYVTMPFNLGPGS-UHFFFAOYSA-N	486.282	3.423	30	40	JGEB	
COC(=O)c1cc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)cc(C(=O)OC)c1	3336199	OCCVXPWJSMSPGX-UHFFFAOYSA-N	481.530	3.412	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8744014	ATHYSRGKGPOSOY-MOBKVPTQSA-N	470.953	3.493	30	40	JGEB	
N#Cc1c(NC(=O)CCN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCC2	9618689	UJESQFGPFDRKLU-UHFFFAOYSA-N	490.626	3.363	30	40	JGEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9634057	HSDUGTKZYGUWPV-UHFFFAOYSA-N	479.470	3.171	30	40	JGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3Br)n2)n(C[C@@H]2CCCO2)c1C	9743462	WXBAPFOMPYENST-HNNXBMFYSA-N	484.358	3.210	30	40	JGEB	
COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C2CC2)cc1	12995271	QEHYAECFZUKMBR-UHFFFAOYSA-N	453.564	3.159	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccncc1	14069768	BXAWZSWMHCHOIH-GFCCVEGCSA-N	476.484	3.179	30	40	JGEB	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	16733069	QIGAAZWBKUFHGY-MRCUWXFGSA-N	463.584	3.150	30	40	JGEB	
COc1ccc(CN2CCN=C(O)[C@@H]2C/C(O)=N/CCc2nc(C)c3c(n2)CCC3)cc1C	82056122	LMJKSORPIKKTOC-NRFANRHFSA-N	451.571	3.321	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102574052	FLCDFQZGCPHLHY-NHFXJNLRSA-N	468.466	3.267	30	40	JGEB	
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F	103406688	QADQQXJZXAPJIY-WMFXKJRFSA-N	464.309	3.079	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	107577051	QIZRPQREWLPOFW-UHFFFAOYSA-N	479.562	3.220	30	40	JGEB	
CCOc1cc(Br)c([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409138962	KNKBSENRVURYCT-MRXNPFEDSA-N	452.301	3.321	30	40	JGEB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)cc1OC	1024748	XIBBXTXJXDDXSQ-MGSPXPDISA-N	478.570	3.240	30	40	JGEB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C#N)cc1	8451862	HDWQWKPWUCTZKB-UHFFFAOYSA-N	484.306	3.342	30	40	JGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCN(C)C	16945442	LZOPWGVBULFLJB-HSZRJFAPSA-N	460.534	3.329	30	40	JGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O	20569512	HIMZSKCPZKZFHI-LPLGYCIKSA-N	465.502	3.358	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32639199	RKZQHZHJAAJKGD-DULHLBTOSA-N	486.493	3.266	30	40	JGEB	
N#C/C(c1nc2ccccc2s1)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1C[C@@H]1CCCO1	33708543	UOGMDKZUACBWMQ-IREDCKQZSA-N	463.559	3.389	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102732690	GQOHSBSMKPBDDH-ZHHPLPSFSA-N	498.963	3.255	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118919061	ZORLAUXHJZVUJM-UJUZROSMSA-N	458.555	3.290	30	40	JGEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	409011662	HDJUAHNTMCZJEJ-MFKUBSTISA-N	483.546	3.342	30	40	JGEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	409070756	OVSGRCZSLPQLQC-UHFFFAOYSA-N	460.504	3.229	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	4396931	HEPSLTWGMMRBTN-NRFANRHFSA-N	456.926	3.346	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1Cl	8905099	KBIGUQIGPNHWDL-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN1CCOCC1	102891131	WIYZDPBGRISWMD-NXLSWJSLSA-N	480.561	3.236	30	40	JGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(F)cc1	408547843	AFICHAUQNCGZHQ-YBFXNURJSA-N	454.454	3.208	30	40	JGEB	
CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1	409199415	CMUYLHKVUWDIFW-RPPGKUMJSA-N	483.460	3.393	30	40	JGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	8827260	YCAYAXYXIZKHGE-HSZRJFAPSA-N	474.561	3.252	30	40	JGEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	70701102	UTEUPAXBGATIDW-DZRRUTPTSA-N	482.577	3.293	30	40	JGEB	biogenic
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)[C@@H]1c1cnn(C)c1C	101569762	SWRZOIVIYJFANO-VEYJHQLJSA-N	451.571	3.482	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc2c(c1)OCO2	409404504	DLQRFBKILROSPQ-YKTUVVHCSA-N	461.430	3.044	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1	2723459	FSYYRNKCTXEXCZ-UHFFFAOYSA-N	454.508	3.360	30	40	JGEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1	3263012	NGLBHGYTKOYSSG-UHFFFAOYSA-N	478.954	3.165	30	40	JGEB	
CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)CC1=O	12541939	QCDZVQXJZYTEQE-SFHVURJKSA-N	498.605	3.328	30	40	JGEB	
O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20190096	RHZOJQDQSUJMHP-TUHZNUCUSA-N	477.517	3.295	30	40	JGEB	
COC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20196457	GSYYRRYPYBWJNP-FOKLQQMPSA-N	467.316	3.150	30	40	JGEB	
Cc1cc(Cl)ccc1OCC(=O)NCCO/C(O)=N/S(=O)(=O)c1ccccc1Cl	26803404	PYRIRXLQMCUJEN-UHFFFAOYSA-N	461.323	3.116	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1nccnc1-c1nc2ccccc2s1	35355192	NRFUQCTVGYSMKP-UHFFFAOYSA-N	478.559	3.476	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	96335842	GVYXHCVXGVTVNG-ZHRRBRCNSA-N	497.500	3.198	30	40	JGEB	
CC(C)(C)OC(=O)/N=C(\NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C	98088373	BGOFOVHACSQSIE-CYBMUJFWSA-N	474.555	3.150	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	102605854	WRXPWTFDAXDIPE-WOOAAIBNSA-N	465.487	3.253	30	40	JGEB	
C=CCN(Cc1ccc(C(=O)NCCCN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	224482626	HENRDPZBDYDIEQ-UHFFFAOYSA-N	450.004	3.398	30	40	JGEB	
COC(=O)COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531383845	BYTOADYEXBVREP-AFUMVMLFSA-N	458.430	3.406	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCc3ccccc3)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	1300936	SOLHTUDQKBEHID-MHZLTWQESA-N	474.513	3.238	30	40	JGEB	
CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S	2254435	ZESAXJSJHITIRM-RGEXLXHISA-N	473.668	3.099	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	27538941	ZCTOWKJFWFWSPB-HTAPYJJXSA-N	494.617	3.200	30	40	JGEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)n1	35288686	NLIWFKLNSIIKMW-UHFFFAOYSA-N	456.505	3.128	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314190	DLICKNVPJCHVHI-QVYPKILJSA-N	468.959	3.155	30	40	JGEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc21	103660574	ZXRDPRZWDNMVAH-GFMRDNFCSA-N	470.503	3.062	30	40	JGEB	
COc1cc(N2CCOCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409304818	LDRFUBUPVKROKA-UHFFFAOYSA-N	457.328	3.195	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	8818124	NQZOGELNNKKVRL-NRFANRHFSA-N	462.462	3.469	30	40	JGEB	
COC(=O)c1sc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C	9142439	XATSNFOISOQBRL-UHFFFAOYSA-N	461.418	3.407	30	40	JGEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1	9348013	PWKRKWCPNVUDQB-NHCUHLMSSA-N	471.561	3.375	30	40	JGEB	
CCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)c2ccccc21	20676989	SAKPTKMHZXXZPL-HAWMADMCSA-N	462.502	3.438	30	40	JGEB	
CC1=NN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)/C1=N/Nc1cc([N+](=O)[O-])ccc1O	21548783	QQECEHZMCSYVEG-PXLXIMEGSA-N	452.305	3.418	30	40	JGEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	59139957	CMNAJJUDOQCZHF-UHFFFAOYSA-N	480.542	3.300	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1	102739776	DUGPHTMDQAAJBL-GHNGSUTGSA-N	451.354	3.327	30	40	JGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2)C1=O	408818163	PCDFKZIRVGFTSB-SFQUDFHCSA-N	471.332	3.301	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(OC)c(OC)c2)cc1	6529927	LSLMJSAVEPTQDS-OAQYLSRUSA-N	455.463	3.156	30	40	JGEB	
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859466	DWKJLGSMVXVRNO-HXUWFJFHSA-N	471.579	3.069	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	9275038	IKRZWTYMLJPAPT-BUANBSPESA-N	474.561	3.013	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9463219	FAADNRNGFYGWIK-QHCPKHFHSA-N	491.500	3.037	30	40	JGEB	
N#CCn1c(COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccccc2c1=O	9589298	OOUNWQHEZDRSBM-UHFFFAOYSA-N	464.437	3.078	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1	12581585	LJKVJJAFKJWIOO-UHFFFAOYSA-N	474.586	3.094	30	40	JGEB	
CCOC(=O)C1=C(CSc2nc(C(=O)OCC)ccc2C#N)NC(=O)N[C@H]1c1cccs1	62566632	DTZVAEPTRPAIBR-KRWDZBQOSA-N	472.548	3.155	30	40	JGEB	
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C2CCCCC2)c2ccccc21	100258552	PIBPSRZPQAVJCR-FLFQWRMESA-N	471.539	3.341	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312691	TUYODKAIGFZVFO-DGJSXLQFSA-N	480.995	3.201	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1C	102486271	HPGMZZRFEGPACG-HFEWCJDKSA-N	483.565	3.190	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102539019	ZIPOXAIABKLMBC-LFVOPCPISA-N	461.898	3.434	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735173	XSPWNSRWSILMQJ-VAGBDARLSA-N	463.578	3.449	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)c1	103953488	NXGHRNSPVDYNIT-ZHHPLPSFSA-N	468.550	3.394	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	107697267	HYGNOTMOTJPWRB-NRFANRHFSA-N	495.605	3.284	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc(F)c3)c(OC)c2)C(=O)NC1=S	111507805	GBGDDMBWBYUTCC-LICLKQGHSA-N	456.495	3.235	30	40	JGEB	
CCn1c(SCC(=O)NC2(C#N)CCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	9056550	NQPMQUBMLVOGAR-UHFFFAOYSA-N	475.640	3.275	30	40	JGEB	
CCc1cccc(-n2c(SCc3nc4ccccc4c(=O)n3CC#N)nnc2N2CCOCC2)c1	9208652	QNOKCZOZBOOFPC-UHFFFAOYSA-N	487.589	3.192	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4[N+](=O)[O-])n(Cc4ccco4)c3nc12	11690809	GSLVXHSAFKRGGR-XAYXJRQQSA-N	480.440	3.120	30	40	JGEB	
O=C(c1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1)N1CCOCC1	12376581	AUCNORVPIXAINW-COOPMVRXSA-N	453.502	3.378	30	40	JGEB	
N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(I)c1	19805014	WAPYYTNVDLAESG-OTWHNJEPSA-N	466.282	3.303	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)cc1OC	20309166	XQRHEGDCKBUTPO-HXUWFJFHSA-N	460.914	3.203	30	40	JGEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)cc1OC	32502133	PMEZLCPUPCMGHF-QRVIBDJDSA-N	466.534	3.113	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1	32503663	OQGYGDWVLWFJJB-RRQHQGNBSA-N	464.996	3.188	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507321	JZPAVKNICXWMDK-OLRZEJHZSA-N	452.960	3.319	30	40	JGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118930951	IXFGOZFADMXDQJ-GFSJTYNTSA-N	496.633	3.248	30	40	JGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)o1	409145150	PLRBGBWENVZYPC-RGEXLXHISA-N	475.548	3.070	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	409344026	IOKVDSQRBBYRQA-UHFFFAOYSA-N	484.513	3.481	30	40	JGEB	
CCOC(=O)c1sc2ncn(/N=C/c3ccc(OC(=O)c4cccnc4)cc3)c(=O)c2c1C	3206490	XHTJXGMWROVWKL-KBKYJPHKSA-N	462.487	3.440	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	8982868	YQYQOFYOHYDQAL-ZHHPLPSFSA-N	484.549	3.094	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1	9008377	DFYCAJRZKQIZOY-LJQANCHMSA-N	454.529	3.487	30	40	JGEB	
N#CCc1ccc([C@@H](C#N)/C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=N\NC(N)=S)cc1	17188808	OUZVIHFOWTXPSP-YADXCZPOSA-N	463.523	3.266	30	40	JGEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCCC2	20621617	KLEDZMPCXNTAQK-UHFFFAOYSA-N	473.621	3.038	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1	103612704	OCKLEYNXVOIFDH-WOOAAIBNSA-N	454.529	3.330	30	40	JGEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccccn2)s/c1=C(/C#N)c1nc2ccccc2n1C	105754580	SRJCJTNZUKBSCO-PNFCUBBESA-N	463.566	3.349	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409353306	IWOOGHKUQJEICX-GFCCVEGCSA-N	490.310	3.086	30	40	JGEB	
Cc1ccc(NC(=O)COc2cc(N(C)C)ccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409404013	BJRSBOHDNUADLG-AMIJONBRSA-N	472.545	3.220	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccccc1	716684	LSUQUVKJORGOFF-LJQANCHMSA-N	457.324	3.317	30	40	JGEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O	8763335	OXHAYXGMEREAEC-BCUFPXHISA-N	462.871	3.223	30	40	JGEB	
C=C(C)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	100162260	LJQKSAIRVJCXHL-PGTSUSQTSA-N	475.614	3.331	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1	102489757	AQKFYUGDMNALEK-AYWGPLOBSA-N	460.534	3.173	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(I)cc1	102877001	UTXGXYLBVKSMLP-SELCWUDQSA-N	493.297	3.368	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	102880692	JRUCDLOLFGEORF-HFEWCJDKSA-N	494.979	3.358	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Br)cc1	102928211	XUNZMFOALQCHBE-NHFXJNLRSA-N	489.341	3.342	30	40	JGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1O	409036298	VNTYTULOYATICV-FQWPPLDYSA-N	460.555	3.232	30	40	JGEB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccc(C#N)cc1)CC2	1549168166	UHNNXXQJDXHGCT-XMMPIXPASA-N	470.573	3.413	30	40	JGEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccccc2I)c2ccccc21	1889196	KIDCGXUTJZMLPN-ZCXUNETKSA-N	488.281	3.345	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	9045198	CLLUWXKGLOEXPU-OAQYLSRUSA-N	463.494	3.081	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9177731	DIPKDXCXKNXNNT-JOCHJYFZSA-N	490.560	3.268	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1	9414135	ZLZDTYOHNNOHHQ-ZHHPLPSFSA-N	466.534	3.339	30	40	JGEB	
COc1cc(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)cc(OC)c1OCC(N)=O	32289683	JRGWSPHBGVXQBB-UHFFFAOYSA-N	461.474	3.271	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cnn1-c1ccccc1	102506250	UOELWQRNOCMLDE-NXLSWJSLSA-N	490.535	3.074	30	40	JGEB	
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)N(CC(=O)OC)C2=S)cc1	409059627	RFOVAEZONRATAA-UYRXBGFRSA-N	465.531	3.308	30	40	JGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1	2059818	BKJVLZYRJLLFER-LHBRDVBXSA-N	460.555	3.363	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	8826920	MNKSGXUYEIZBBK-JOCHJYFZSA-N	480.952	3.207	30	40	JGEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cn(CCC#N)c2ccccc12	12516538	KWWHJHLFTBPSCS-LCCNJJIFSA-N	479.606	3.400	30	40	JGEB	
CNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2sc3c(c2c(=O)n1CC#N)CCCC3	12558651	AZNFTFYCHVRMNM-UHFFFAOYSA-N	453.480	3.167	30	40	JGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc(Br)c1O	13958881	ZEPOEKJCELTNPJ-CAOOACKPSA-N	464.135	3.238	30	40	JGEB	
Cc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@H]1CCCO1	101087570	YDGMEKIARXIXAN-VMTYSPQISA-N	453.502	3.058	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	101287528	NHKDVRSHUWMCMC-SBXHHDGASA-N	478.545	3.101	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	103962797	DPTPPOREDBLYLP-MOBKVPTQSA-N	484.549	3.013	30	40	JGEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1Br	408727128	XJMAJHLEUUUBMQ-UDWIEESQSA-N	461.324	3.189	30	40	JGEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1	409254422	XDVLQYRNTMPLTG-QNGOZBTKSA-N	451.548	3.378	30	40	JGEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1	409351840	WYNSGROHDOFROB-ODLFYWEKSA-N	451.460	3.035	30	40	JGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c1C#N	409369109	CQYXGHLNGRFSHJ-UHFFFAOYSA-N	454.708	3.238	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	1771462	YXGVIAUFWKBXEM-CNSVBDKNSA-N	466.584	3.343	30	40	JGEB	
COc1ccc(NC(=S)N/N=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1OC	3297878	HSHZXEKISFXCFH-KEBDBYFISA-N	473.540	3.212	30	40	JGEB	
CCOc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	6600661	YFMXHWMMJHHOPJ-XDHOZWIPSA-N	460.533	3.268	30	40	JGEB	
COC(=O)C1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)CC1	8818489	COZCZPPDOLIUGF-PLRJNAJWSA-N	488.949	3.478	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)cc1OC	9292353	UCPCHLJZBXZIRX-NIRKHDGLSA-N	497.576	3.366	30	40	JGEB	
Cc1nc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc2n1-c1ccccc1	9798666	AHJNEAFPWRDBRL-UHFFFAOYSA-N	485.569	3.352	30	40	JGEB	
COc1ccc(/C=C/C(=O)N[C@H](C#N)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1	13029173	MJWPEENPDMUBAY-VLUHHTHFSA-N	457.527	3.403	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O	16737393	LPZXDIOQJZCGRU-IBGZPJMESA-N	483.502	3.361	30	40	JGEB	
COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccc(C)cc1	32109581	HUGWYNNEBSLBTF-MUXKCCDJSA-N	494.527	3.233	30	40	JGEB	
N#Cc1c(COC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)cn2ccccc12	32895875	MPLFDSUSDOCEQQ-QGZVFWFLSA-N	473.938	3.279	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(F)c1	102487257	IIDXKYBGINNVFX-OBVHCKHUSA-N	471.529	3.321	30	40	JGEB	
N#CCC[Sn](I)(c1ccccc1)c1ccccc1	195778090	UUPZVYKTUTVCIY-UHFFFAOYSA-M	453.899	3.095	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O	409089600	JEEYNBCMPPVKOI-LCYFTJDESA-N	470.341	3.424	30	40	JGEB	
Cc1cc(C)c[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	2365457	RVLIGOZPTYPXBU-UHFFFAOYSA-O	453.927	3.471	30	40	JGEB	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1	8781007	QYHJMKXOUDAJFZ-HZHRSRAPSA-N	471.608	3.343	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1	9008552	OBQMSYVKASNZPM-SELCWUDQSA-N	458.540	3.432	30	40	JGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1	9069025	JEAPAEQZDRYMQJ-LJQANCHMSA-N	459.568	3.307	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9088970	CLNAKVFNEFNREB-DNXWWZNJSA-N	462.546	3.395	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1C	9210204	BYFORZSAYOXDLA-FQEVSTJZSA-N	466.494	3.185	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)n(C2CCCCC2)c1C	12567748	NRZKPJYDDWKRKZ-INIZCTEOSA-N	490.655	3.243	30	40	JGEB	
COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)ccc1O	21554896	NSBSUKAMQDPQES-NRFANRHFSA-N	466.490	3.296	30	40	JGEB	
COc1ccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)cc1S(=O)(=O)NC(C)C	36396749	GXTOXIHSCJJJMJ-UHFFFAOYSA-N	469.485	3.458	30	40	JGEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(OC)cc1	96306011	RJVMFWAUEKSXMG-WIYYLYMNSA-N	475.530	3.160	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C	101164215	TZJKGGSPRKIEMB-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102558432	FKHCWBJVRCIELF-AYWGPLOBSA-N	498.963	3.255	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102883153	YVUISTOILCUTRK-HFEWCJDKSA-N	490.560	3.111	30	40	JGEB	
N#C[C@H](c1nc2ccccc2nc1N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(Cl)cc1	2369941	XQUGKPIYOMZTIE-LJQANCHMSA-N	469.954	3.023	30	40	JGEB	
COc1ccc(-c2csc(C3=C(N)N(/N=C/c4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1	8990268	VIBLJHSSBRKHTF-KBKYJPHKSA-N	480.546	3.391	30	40	JGEB	
O=S(=O)(N1CCCCCC1)N1CCN(C/C(O)=N/c2nc(-c3ccc(F)cc3)cs2)CC1	23074442	BYLDWSMAKDPJHB-UHFFFAOYSA-N	481.619	3.276	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)OCc3c(C#N)c(C)nn3-c3ccccc3)C2)cc1	32893161	FJLXQANQBNRDIX-IBGZPJMESA-N	494.573	3.205	30	40	JGEB	
N#Cc1cccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3F)cc2)c1	77353597	LHESUQXALJAIMF-ILBGXUMGSA-N	459.477	3.411	30	40	JGEB	biogenic,in-vitro
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	102170142	XAIANSBALOMRHC-NXLSWJSLSA-N	479.577	3.260	30	40	JGEB	
COc1cc(OC)cc(C(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	102338645	OFUFARIMBPGZIO-NAJQJYEQSA-N	463.581	3.219	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	102486278	HPGMZZRFEGPACG-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@H]1C=C[C@H]2C12CC2	106701392	IMIUNJFJXDKFMJ-WBLQXAHLSA-N	466.129	3.448	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccccc1C	409409149	SZXLHJYZCUWPMX-BYIOMEFUSA-N	489.528	3.171	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)cc2C1=O	3569132	RTSGYBBGHFENJT-GOSISDBHSA-N	450.491	3.106	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1	9994426	QWORQHUWGGTCDD-VWLOTQADSA-N	492.572	3.479	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	14281267	SMIOMVHPIUNKMJ-UHFFFAOYSA-N	456.911	3.013	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20149691	IQYZWSUECFZTHK-XMMPIXPASA-N	480.561	3.395	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	85936828	RKGTTWCPKNBJOY-XWRIVVANSA-N	486.521	3.096	30	40	JGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1	100951323	FWNFDQGECQOHHV-QGZVFWFLSA-N	453.520	3.395	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1OC	101310774	HPVXNOHBTXBJOJ-KSWXUPCASA-N	474.604	3.165	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cc2ccccc2o1	102926483	KYJQFVHTCWZAAF-MOBKVPTQSA-N	477.473	3.095	30	40	JGEB	
COC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408741842	OCBSGBCDVWEKSS-LKKXKRCMSA-N	460.309	3.002	30	40	JGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	9374228	SBDOOCKTVURKQB-HOGKFDNTSA-N	454.523	3.091	30	40	JGEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1ccc(C)cc1	12566195	WAROZHACMHCDSD-HSZRJFAPSA-N	485.540	3.104	30	40	JGEB	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)c(C)c1C	13031681	GRQVYBNLGPPPFL-UHFFFAOYSA-N	482.650	3.482	30	40	JGEB	
CC(C)=C1SC(=O)N/C1=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1	16779024	IRMUJGQYEKWFAF-NSHDSACASA-N	482.385	3.429	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85412720	YBPQSJLXXQYGDW-UZLBHIALSA-N	497.500	3.198	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	101288224	NALDDJULAGAMHQ-MRJHHRETSA-N	454.548	3.067	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101300039	FLCSWXISKYBUEA-RRQHQGNBSA-N	464.012	3.250	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102873110	VZDYFKQEDMIKQM-PJAZINMSSA-N	453.491	3.313	30	40	JGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(I)cc3)C(=O)NC2=S)cc1	408751931	DURBTRDPZGDIBD-VYXQJKENSA-N	463.300	3.366	30	40	JGEB	
Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)c1	409235639	PLBACSYTKZGLJK-STZFKDTASA-N	451.548	3.433	30	40	JGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409405537	HQETUTMYNDZSIQ-WZBLMQSHSA-N	493.432	3.230	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cnn1-c1ccccc1	6499244	MMQBJRNNHVSVHT-QFIPXVFZSA-N	478.574	3.153	30	40	JGEB	
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccc(F)cc2)c1	8807141	BYBZKVJZAXBPQE-UHFFFAOYSA-N	466.918	3.319	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	9046600	MTQRNZHXJJCEER-NRFANRHFSA-N	453.495	3.442	30	40	JGEB	
O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCN2CCOCC2)/C(=N/c2ccccc2)S1	9763340	LXJRLJSAXBJMBC-HZYJKNPPSA-N	456.543	3.118	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1cc2ccccc2o1	102526734	WRTIWOBEQHPOML-MOBKVPTQSA-N	450.466	3.326	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102533398	XNGYFZKVICOKIS-LFVOPCPISA-N	459.568	3.151	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1	102539936	WHEHISHYJBDWHL-ZHHPLPSFSA-N	489.532	3.462	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1	102897720	NUKZPWSODUXKFR-CZNAVJSXSA-N	499.567	3.415	30	40	JGEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)ccc1O	2256745	DHDSBAGQNMPNHX-GOQVHDTASA-N	474.521	3.062	30	40	JGEB	
CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])CC1	9140667	YMWXIVMCCWSHOC-UHFFFAOYSA-N	491.526	3.424	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Br)s3)CC2)cc1	10502313	HLFJSOIPTDQWRH-UHFFFAOYSA-N	482.425	3.142	30	40	JGEB	
COc1ccc(/C=C/C(=O)N[C@@H](C#N)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1	13029170	MJWPEENPDMUBAY-YLZBSDIZSA-N	457.527	3.403	30	40	JGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	15229859	WIZCNUYFXIYUMS-VFAFWLKOSA-N	496.364	3.273	30	40	JGEB	
CCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)sc(C)c1-c1ccccc1	27787859	RMBCLZAHCPZMRT-UHFFFAOYSA-N	466.475	3.481	30	40	JGEB	
CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccc(OC)cc2)n1C	31839373	NOZGOQOGPKQXKT-PTGBLXJZSA-N	456.484	3.480	30	40	JGEB	
O=C(CSc1nnc(NC2CCCCC2)s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35351409	LLNJCJGRAXJQRQ-UHFFFAOYSA-N	494.668	3.484	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312685	GPODEMYBPBTXAZ-PPFPCCQSSA-N	480.995	3.201	30	40	JGEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102728317	PUDURMAARRCKAS-MOBKVPTQSA-N	473.441	3.383	30	40	JGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1OC	226074509	IJJKHBYMGBWGSZ-UHFFFAOYSA-N	469.563	3.298	30	40	JGEB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(OCC)c3)C2=O)c1	408852356	JWISIAGGUJKMKW-QGOAFFKASA-N	479.489	3.451	30	40	JGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	409312015	JGXRDUANTLDBDK-UHFFFAOYSA-N	457.328	3.248	30	40	JGEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F	8666754	YXWIINFMPNXYSU-QFIPXVFZSA-N	458.440	3.193	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	9186595	WZAICVOGFSLVFX-WOOAAIBNSA-N	459.886	3.240	30	40	JGEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC(=O)Cc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	9356864	ODYDFZNNDMVILC-QFIPXVFZSA-N	491.503	3.387	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(Br)cc2)cc1	9459132	XEIRRBJVFCBFAA-FQEVSTJZSA-N	490.350	3.435	30	40	JGEB	
C/C(=N\c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1cc2ccccc2oc1=O	16137279	JLAMMLNNJYBZKC-SSDVNMTOSA-N	489.483	3.286	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	34857050	WSKWSQUJRUZILU-VQIMIIECSA-N	457.600	3.190	30	40	JGEB	
Oc1ccc(/N=N/c2ccccc2)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	59392130	QERITGNIPFDTHM-NXRMSKKUSA-N	489.540	3.112	30	40	JGEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101306946	LDUASOYSMBTQEB-OAVRJRIGSA-N	450.969	3.193	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	102771248	JDFNQGCYCZTYEJ-FIMCBBJJSA-N	482.964	3.417	30	40	JGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cnn1-c1ccccc1	102882315	KBIFUXCUDNPLRI-AYWGPLOBSA-N	492.601	3.386	30	40	JGEB	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CC[C@@H](C3=O)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	104151169	XIMIIHWJGBEWPY-LRSLUSHPSA-N	478.588	3.256	30	40	JGEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	8789856	PDHOCZMPAGFXIP-UOUHGKPGSA-N	488.625	3.477	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1Cl	8826816	OHBIMQDSYDJRAC-OAQYLSRUSA-N	474.916	3.398	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20057895	GGKQUOIQFTUIJO-JOCHJYFZSA-N	486.952	3.355	30	40	JGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20265322	BTYPRNRSOPQKGD-JOCHJYFZSA-N	452.507	3.145	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OCC(C)C	102175573	AJPSIKMMBUXIQG-SBXHHDGASA-N	479.577	3.179	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1	102928995	LZMACBMLGUIZLP-JBCNATCCSA-N	456.564	3.209	30	40	JGEB	
CCOC[C@@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OS(=O)(=O)c1ccc(C)cc1	115023384	WMCXUSWTEMZABQ-NRFANRHFSA-O	482.644	3.391	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)s1	225815179	HZRWBMMICYGXTK-UHFFFAOYSA-N	454.584	3.029	30	40	JGEB	
O=C(O)c1ccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1	409358550	LUOYJYSJMICBDT-UHFFFAOYSA-N	460.402	3.170	30	40	JGEB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409402319	DUXKDOOWALASQN-ZMPPFODHSA-N	451.306	3.465	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nnn(C)n3)C[C@H]1C)C2=O	604404212	LLKUKQNDLGFFHA-YYUOZPCZSA-N	495.923	3.467	30	40	JGEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	4789364	AVOLXWSXHSTXCX-ZKYUUJBMSA-N	486.521	3.176	30	40	JGEB	
CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)[nH]c2c1	9200183	OABUWWHYWQJWJT-UHFFFAOYSA-N	473.580	3.163	30	40	JGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)o1	9271465	LWPRJZXNYQXNPR-NXLSWJSLSA-N	490.560	3.226	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9425246	UIAWYHVCJNGOJT-HSZRJFAPSA-N	486.480	3.418	30	40	JGEB	
O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	9659749	VIQSBJOMLQLAKC-ATJXCDBQSA-N	465.447	3.061	30	40	JGEB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N	12825495	RLKSEAQJOOFGRM-UHFFFAOYSA-N	492.536	3.116	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(O)c1	20309389	HDSUYHWLNMAONU-JOCHJYFZSA-N	486.952	3.355	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101307419	MYCSEJFUQIDZBZ-VLWKVARASA-N	468.959	3.332	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc3c(c2)OCO3)cc1	102701711	NTMSZQHUHVDLNW-MOBKVPTQSA-N	452.507	3.186	30	40	JGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	102889517	ATPCFVPTAAUXRO-AYWGPLOBSA-N	465.550	3.014	30	40	JGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1	4019568	GLMBDLGBVUWOSA-JLCFBVMHSA-N	453.491	3.252	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8837941	PELSJPICBHZYFW-ZHHPLPSFSA-N	462.502	3.195	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	9019920	OTZFIRFRTQQBIM-HSZRJFAPSA-N	450.535	3.223	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15837125	CHFYSDSENHMCQP-IQGLISFBSA-N	492.572	3.319	30	40	JGEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2ccccc2NCCO)n(Cc2ccc(F)cc2)c1C	16620575	ATBUDYCNTRQVQM-UHFFFAOYSA-N	464.497	3.364	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1	20219877	PVNWDVVPKLTOPS-NRFANRHFSA-N	478.501	3.368	30	40	JGEB	biogenic
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nnc1C1CC1	21667889	WQEAEXWNDXZZCQ-LBPRGKRZSA-N	470.020	3.365	30	40	JGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	102877720	WQNZQSGKJJOTEU-COUQNMRISA-N	494.979	3.440	30	40	JGEB	
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57063736	ISBKJDDIANGRKM-CTNGQTDRSA-N	459.550	3.137	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	106765628	ROCZVADCKOENDT-WJDWOHSUSA-N	479.352	3.128	30	40	JGEB	
O=S(=O)(N/N=C\c1cc(Br)c(N2CCOCC2)o1)c1ccc2ccccc2c1	408847392	UTUJIMSUVPQAAR-BKUYFWCQSA-N	464.341	3.344	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1	409293621	ZFELMPDVCKPWCB-UHFFFAOYSA-N	493.745	3.130	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1OC	8904348	DVLHVSLCDWLIMS-NXLSWJSLSA-N	480.561	3.156	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1OC	9186812	FNONTBYGZLWTFY-HSZRJFAPSA-N	492.576	3.498	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@H]1COc2ccccc2O1	12750709	UOEMKNOOWBUUHM-AUUYWEPGSA-N	465.535	3.195	30	40	JGEB	
C=CCn1c(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)nc2ccc(Cl)cc2c1=O	13146144	XHHMKKHNBQNEJH-UHFFFAOYSA-N	473.938	3.351	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(Cc2ccc(F)cc2)c1C	13164561	RMXMEVGFVFXUIZ-UHFFFAOYSA-N	472.524	3.471	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	18091036	LYOWQIKNJFPZGW-GOTYSUTNSA-N	461.540	3.338	30	40	JGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC	18199228	AJIBKKVPNCVJTR-SZNDQCEHSA-N	491.504	3.000	30	40	JGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20264032	LOWOFIDOVXEREP-QHCPKHFHSA-N	450.535	3.386	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	20561143	ZIHPUMJJFHGKEO-YHJVDBJQSA-N	457.523	3.270	30	40	JGEB	
N#Cc1ccc(-n2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nc3ccccc3c2=O)cc1	22019518	YAJTUMOQQMUCIB-LJQANCHMSA-N	484.537	3.306	30	40	JGEB	
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(Br)c1O	33668412	REJXNJFHLDAIBC-FPYGCLRLSA-N	496.379	3.470	30	40	JGEB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(OC)ccc21	100821065	XCVJGJSFOWVCRB-RWEWTDSWSA-N	497.602	3.290	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(OC)c1	101163910	MBOLTEPYUMSBNN-UHFFFAOYSA-N	455.515	3.273	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310170	FNUSHNOODBJJFY-XIRWQIPHSA-N	498.985	3.340	30	40	JGEB	
CCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102470515	JHNWVZBRYGHCFN-MEFGMAGPSA-N	456.462	3.279	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102735633	ZYDWDMCLUTWKKR-MRJHHRETSA-N	456.926	3.103	30	40	JGEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	1874906	HNKFXZSNLWEWJE-DHRITJCHSA-N	459.487	3.293	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9067047	XKKSJIKYUZALKU-YDJIHCHBSA-N	455.580	3.212	30	40	JGEB	
C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)Nc1cccc(C#N)c1	9583126	YAQKFFJBURJTNE-LBPRGKRZSA-N	473.356	3.324	30	40	JGEB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#Cc4cccs4)c3)c2)CC1	12819818	YBCAFYYRELXKSX-UHFFFAOYSA-N	493.610	3.253	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	13654267	MWAMQRALJMWUQQ-DDYGBLNBSA-N	495.376	3.093	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	20029381	OBCZMUJVQIWVHR-XMMPIXPASA-N	477.605	3.476	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@H]1c1ccc(C(=O)OC)cc1	20218955	KCSGLKNJPSHZCH-CHHLAKQQSA-N	452.507	3.386	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1C	24192897	FHLOPVYEHZPCBK-NDEPHWFRSA-N	489.572	3.220	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32639197	RKZQHZHJAAJKGD-ACDXOUECSA-N	486.493	3.266	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313598	DPIFPDINQNSDQH-ZHHPLPSFSA-N	466.534	3.297	30	40	JGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408805328	ABSYAAOKQLOVQH-SFQUDFHCSA-N	455.264	3.136	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C(=O)NC1=S	408903394	SOUJGDFSAIBKMO-NTEUORMPSA-N	484.446	3.117	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCC	409067453	DEHRYTSHPRVHOG-LDADJPATSA-N	451.435	3.397	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)c(OC)c1	4787713	CTIRFMRWNXVNFA-NQZBTDCJSA-N	487.549	3.277	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccccc1	8437173	OJUHDYXRWBFBRY-FQEVSTJZSA-N	471.351	3.360	30	40	JGEB	
C=CCn1c(SCC(=O)N(CCC(N)=O)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O	12806483	XXTFMBYQTMGCBN-UHFFFAOYSA-N	474.583	3.401	30	40	JGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1O	14408813	RIOFROBHUSVEAN-FRKPEAEDSA-N	458.168	3.268	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)c(O)c1	20309514	URMMWICRHVREHL-DEOSSOPVSA-N	496.560	3.099	30	40	JGEB	
COC(=O)/C=C1\S/C(=N\Nc2nc3sc(C)c(C)c3c(=O)[nH]2)N(c2ccccc2)C1=O	45150365	VATGTMLDCQSIIO-MBTHIPQXSA-N	455.521	3.121	30	40	JGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102601357	QQSBHZYGKIUVGV-SELCWUDQSA-N	480.458	3.152	30	40	JGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1	408871363	YOXXVHHPQYLVPN-AJABAVSMSA-N	466.129	3.304	30	40	JGEB	
CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(-c3cccc(OC)c3)c(C#N)c(=O)n12	1016930	LMURQWIWHCXIDO-UHFFFAOYSA-N	459.462	3.003	30	40	JGEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	2211890	BZKUGAANGKAGNW-UHFFFAOYSA-N	493.998	3.075	30	40	JGEB	
COc1ccc(CCN2C(=O)[C@@](NC(C)=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	2242476	MZKCFJJTTGYQQY-JOCHJYFZSA-N	468.472	3.169	30	40	JGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC	2403195	KPTOJDYLQSDXRO-VULFUBBASA-N	472.505	3.149	30	40	JGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2nnc(SCc3ccccc3F)s2)c1=O	8611540	VPVRIFNGSCKKCW-UHFFFAOYSA-N	462.491	3.153	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	9068855	IRLARGRRQXVVNK-IUKMQXEJSA-N	492.572	3.404	30	40	JGEB	
Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	11336303	CMEWOGKRFWKUNV-QGZVFWFLSA-N	455.536	3.225	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	18179973	YMMIYXHNHCWBBC-DEOSSOPVSA-N	462.546	3.470	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	20219709	JBIOJJBUQLNBSJ-NRFANRHFSA-N	498.536	3.246	30	40	JGEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CN1Cc3ccccc3C[C@@H]1C(N)=O)CCCC2	32824027	BLJXJYVGLNMHDN-XMMPIXPASA-N	453.546	3.078	30	40	JGEB	
C/C(=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1cccc(Br)c1	33371155	PGFRPXBPQGNLQJ-NDENLUEZSA-N	455.403	3.410	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1	33834331	QUHPXANAAXFIJS-PDXHDDNESA-N	471.550	3.278	30	40	JGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307427	MYCSEJFUQIDZBZ-ZAKLOSRSSA-N	468.959	3.332	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316806	ADNAZPXWGTZKGN-GMDWALMLSA-N	484.905	3.215	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1	409406618	KNCSHWIRMWQJDG-SNHGZMDHSA-N	465.437	3.463	30	40	JGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2Cc1ccccc1	725560	PKZURQVRZPRZKF-ZARGABPFSA-N	479.338	3.305	30	40	JGEB	
Cc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(/C=N/N=C2\NC(=O)[C@H](C(C)C)S2)c1	8400507	CDDDGADZEHMEJG-NIQDBXHUSA-N	476.536	3.248	30	40	JGEB	
C[C@H](Oc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1)C(=O)N1CCOCC1	9562641	NZNDJDGZRNZBIH-SFHVURJKSA-N	463.534	3.082	30	40	JGEB	
Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1	12915857	AOPJNKYAYZCAGZ-UHFFFAOYSA-N	481.478	3.389	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc(Cl)ccc1O	20309010	DHPKJVMAXGUKPZ-NRFANRHFSA-N	474.916	3.485	30	40	JGEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1	101760457	DDTYHODJDNMKSC-JBCNATCCSA-N	468.506	3.323	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	409352906	XLNBGUJSUKRNJA-UHFFFAOYSA-N	466.523	3.342	30	40	JGEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccccc1F	409364849	NCAKUIRZHZVQPU-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1	3457346	JJWKBZSPTVVQIV-UHFFFAOYSA-N	457.552	3.128	30	40	JGEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S1	8661000	MIRMKUJRKIQFJJ-HXZXCINFSA-N	479.562	3.456	30	40	JGEB	
COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1OC	8918336	ODXRMYXJGOGYEL-LHVWDQROSA-N	473.610	3.415	30	40	JGEB	biogenic
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1	9365925	YQISCJVPQWLKOG-UHFFFAOYSA-N	452.414	3.492	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1OC	12468549	XCKQPDSVMYISPO-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	19723353	GGMCUTIAFABYPX-GJULWVSJSA-N	471.550	3.278	30	40	JGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193089	FNARNULUIXCBAL-MHZLTWQESA-N	477.561	3.054	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	102527887	FNNPYXCFMBWXEO-HOGKFDNTSA-N	470.953	3.411	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC	102725049	OAJYHXJCKQLMIH-MOBKVPTQSA-N	455.507	3.479	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408723137	NMKWRKBTNOOTIF-ZQFKLAOWSA-N	454.438	3.353	30	40	JGEB	
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OCC(=O)O	408930798	CFFXYHPELBGCKQ-WSDLNYQXSA-N	496.301	3.350	30	40	JGEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409103018	CMBFJZAMRSWQNY-WOJGMQOQSA-N	453.882	3.200	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	2489298	WXEMWWDBFZBQKO-HPGBDJQBSA-N	488.540	3.312	30	40	JGEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1	9424942	KXLSNQJJJHGQJT-OPEKNORGSA-N	487.347	3.243	30	40	JGEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc3ncccc3c2)c1)N1CCOCC1	9439647	VZEZIHJTVOFDBK-ZVHZXABRSA-N	490.010	3.230	30	40	JGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)cc2C1=O	9463976	OCQVIKLPVOLRKU-UHFFFAOYSA-N	486.484	3.195	30	40	JGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975393	IWOKUXFDEZXLQM-QCLNCQLRSA-N	461.565	3.041	30	40	JGEB	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	118922280	LUJZZFFXIAUOSC-ITLYCZGFSA-N	486.561	3.270	30	40	JGEB	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	239329008	KBDSLGBFQAGHBE-MTSFYJTGSA-N	470.518	3.137	30	40	JGEB	endogenous,in-man
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1	409282263	MYLLXKOUNYVMBW-UHFFFAOYSA-N	489.282	3.446	30	40	JGEB	
COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O	409300355	WCJXVYQBDZRVEM-UHFFFAOYSA-N	480.702	3.475	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409362891	SXSRMUGEDYAMLH-UHFFFAOYSA-N	491.416	3.388	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O	9120139	YRSRGPQJAAECQW-UHFFFAOYSA-N	461.547	3.111	30	40	JGEB	
CN(C)c1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1	9246926	RBMBMLUUOOMRDU-NLRVBDNBSA-N	481.622	3.377	30	40	JGEB	
COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)c1	9345117	BPJWMHPODZWHJZ-BYNJWEBRSA-N	471.517	3.086	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	9428339	CMKCBLLNDBSMJZ-GVODCENMSA-N	478.545	3.101	30	40	JGEB	
CC(C)(C)NC(=O)CCN(/N=C/c1cc2c(cc1Cl)OCO2)C1=NS(=O)(=O)c2ccccc21	12139757	ZSBNODKXGZHKCW-WYMPLXKRSA-N	490.969	3.159	30	40	JGEB	
CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1nc2ccccc2[nH]1	12629963	XIATZWFZJNVUHU-JOCHJYFZSA-N	465.579	3.349	30	40	JGEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	20289141	CKBHCYSJDKMJPO-QHCPKHFHSA-N	466.534	3.387	30	40	JGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C	102175405	IIQGLJNCKDRGME-NPJIAGGLSA-N	494.588	3.489	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Br	408803385	OGDMAJHEKRRGBO-SFQUDFHCSA-N	497.301	3.304	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC	409128778	KWZXISSYAJIZEI-HNNXBMFYSA-N	452.301	3.321	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1	409353676	PKWQXNBENWZOFT-UHFFFAOYSA-N	490.428	3.178	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c1	9007973	DSETWFAQDSHDDQ-MOBKVPTQSA-N	450.491	3.433	30	40	JGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2C)cc1	9850063	ULHRGFIDIBRAMR-LIJORCRASA-N	469.519	3.240	30	40	JGEB	
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12402184	YFHONTYDARXMER-FATZIPQQSA-N	480.483	3.391	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	20229399	UADBBWICHARKLZ-QFIPXVFZSA-N	454.523	3.242	30	40	JGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20310197	KKSPZTRXTGUBKQ-JOCHJYFZSA-N	454.523	3.330	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32503965	GQMYEGJWDDDTMU-QNWGQDPCSA-N	450.969	3.016	30	40	JGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635080	QBEWVDCTLOUKIO-NVOQOCLGSA-N	494.422	3.120	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	33834266	BNUXFNHTTFDCHM-ORPRQENYSA-N	487.549	3.279	30	40	JGEB	
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101299988	ZDEHHWYEPWDTSY-FZVFMAQTSA-N	480.011	3.086	30	40	JGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409406254	WWWNOFVCOUDFNJ-UHFFFAOYSA-N	474.429	3.326	30	40	JGEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1[N+](=O)[O-])OCO2	6143601	BLHWVKKJYTWOHT-ZDUSSCGKSA-N	456.480	3.329	30	40	JGEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	6148097	KHXNJYWXWCAGQW-DIWVDQHVSA-N	458.930	3.089	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc3C2=O)c(OC)c1OC	8876200	AHLYNTCMJQDXHA-DUQUIBLKSA-N	499.516	3.323	30	40	JGEB	biogenic
COc1cc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)nc(OC)n1	13124928	IVUZIHDKXRAVLS-OUKQBFOZSA-N	454.508	3.412	30	40	JGEB	
COc1cc(/C=C2/CN(C)C/C(=C\c3cc(OC)c4c(c3OC)OCO4)C2=O)c(OC)c2c1OCO2	15106089	NYDQECGSPKKQTK-JTSIYALXSA-N	497.500	3.160	30	40	JGEB	
Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)S2(=O)=O)c1	20132823	NWAUQSJBKBSCHM-HYARGMPZSA-N	483.571	3.129	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OC	20229390	IVBULGAPTCIAME-DEOSSOPVSA-N	496.560	3.395	30	40	JGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20265325	BTYPRNRSOPQKGD-QFIPXVFZSA-N	452.507	3.145	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505563	SVDIZXNHQBFSEB-XWFMMPOZSA-N	456.923	3.462	30	40	JGEB	
COc1ccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1	95117230	NRSPMPJVMDDCEK-SFHVURJKSA-N	452.532	3.272	30	40	JGEB	
CN1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4F)o3)c2C#N)C1	408580582	CQAFJTXOBFONGG-UHFFFAOYSA-N	459.528	3.440	30	40	JGEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc1OC	408843993	USHXOTPLSBOZQW-UDWIEESQSA-N	455.330	3.344	30	40	JGEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409401199	AOSAZAQQVOYFRN-UHFFFAOYSA-N	487.472	3.117	30	40	JGEB	
CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(-n2cccc2C(=O)C(=O)N(CC)CC)c1C#N	4110280	HPSZEYITCFIQKH-UHFFFAOYSA-N	487.560	3.242	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	9177242	IFDAHVKHJSNKKO-OAQYLSRUSA-N	498.536	3.246	30	40	JGEB	
COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCCN1CCOCC1	9402893	CJOXCFUBVIJXIS-YMVPSHTBSA-N	482.606	3.378	30	40	JGEB	
COc1ccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3)C2=Nc2nc(C)cc(C)n2)cc1	9698332	LFIGNQXSGICABF-UHFFFAOYSA-N	459.506	3.397	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(C#Cc3ccccc3)c2)c1	12558540	NIRVNYLDXADGOW-UHFFFAOYSA-N	489.597	3.426	30	40	JGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1	20057773	KVURRSUKPNBCCK-JOCHJYFZSA-N	454.523	3.286	30	40	JGEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)c(OC)c1	20677169	AYXNYURSUMTGLM-QRVIBDJDSA-N	466.534	3.113	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33667786	YGQBQBCJXQLTSD-HNNXBMFYSA-N	486.623	3.388	30	40	JGEB	
C[C@@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@@H](c2ccccc2)C1)C(=O)O	100168037	XQTBBQGCZVDYHQ-AEFFLSMTSA-N	474.513	3.095	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895808	XPPXKYBIOOSDKX-QAYQYMSWSA-N	477.539	3.038	30	40	JGEB	
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21	101254356	OHIMCCGJLVANSN-FSLHIAPTSA-N	471.513	3.103	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118921702	KHHOUARHSDWEKJ-YUWOQKEESA-N	494.632	3.365	30	40	JGEB	
CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1N1CCn2c(cc3c2CCCCC3)C1=O	1772715318	UQRVHJXYXFFZSH-UHFFFAOYSA-N	479.386	3.175	30	40	JGEB	
CCCCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2cc(S(N)(=O)=O)ccc21	9634035	OWLBAVXRFTZAAF-CQSZACIVSA-N	463.610	3.217	30	40	JGEB	
N#Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1	9716582	MNJZVVCUGYRXMM-YDZHTSKRSA-N	465.447	3.411	30	40	JGEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)=C1Nc2ccccc2N1	20818026	QCALSUHWPPLUBX-UHFFFAOYSA-N	452.448	3.049	30	40	JGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	24678538	WHWVSCSOEQPOIO-UHFFFAOYSA-N	492.479	3.416	30	40	JGEB	
CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)NC3(C#N)CCCCCC3)C2=O)cc1OCCC	32906959	GFHCWZVZYIIWBH-UHFFFAOYSA-N	484.553	3.292	30	40	JGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	33834235	UBYLLCXTICKNRO-XFPJRNFQSA-N	457.523	3.357	30	40	JGEB	
C#CCN(CC(=O)Nc1cc(-c2ccc3c(c2)CCC3)nn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	78752220	KOTHNQGAUMYRGB-XMMPIXPASA-N	488.613	3.089	30	40	JGEB	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@H]3C(C(=O)CC/C=C/C)=C(O)[C@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	100064951	AWAWQVBWAWCQSJ-WJFMETTNSA-N	498.572	3.478	30	40	JGEB	biogenic,in-vitro
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	408805715	CGEOXMBGNXIYTD-OVCLIPMQSA-N	457.826	3.488	30	40	JGEB	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	2138355	LUJZZFFXIAUOSC-GJDZSDTHSA-N	486.561	3.270	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C	9191467	VSSKYUCKZKZCHN-HSZRJFAPSA-N	495.576	3.027	30	40	JGEB	
CC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c2c1	32089279	ACVWMUTYYUFDIC-XMMPIXPASA-N	472.549	3.220	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	32502947	RRSRTKGOMUVLCG-JITNXMJGSA-N	480.995	3.201	30	40	JGEB	
Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(/C#N)C(=O)N1CCCC1	35334731	AWNCTEDPBTXJLH-ZJTSRVKDSA-N	494.414	3.095	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1	102859176	ILZBAJPTJQEATO-FIMCBBJJSA-N	450.535	3.392	30	40	JGEB	
C=C1C[C@H]2[C@](C)(CC[C@@H](C(C)(C)O)[C@@]2(C)CCC(=O)O)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C	253373623	JNZBACSLMIGXCA-PCKYMLBHSA-N	478.582	3.301	30	40	JGEB	biogenic,in-vitro
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408950407	JWNABQCLYWCDKQ-RIYZIHGNSA-N	471.263	3.409	30	40	JGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)ccc1O	408989210	HGVRQLZHAAWIDN-QFVBLGFASA-N	460.555	3.232	30	40	JGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1	20065576	HOVIPQCFNPCYPE-JOCHJYFZSA-N	486.952	3.268	30	40	JGEB	
C=CCOC(=O)[C@@H]1/C(=N\O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	36040205	QWGGBHGFMADIOT-RUVFPDAVSA-N	466.328	3.208	30	40	JGEB	
C=CCN(C(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)c1ccccc1	40477144	UUJHXXNRAXKUGA-UHFFFAOYSA-N	468.439	3.274	30	40	JGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O	409296497	HUJGFYYZCYZBOX-UHFFFAOYSA-N	460.284	3.076	30	40	JGEB	
COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)SC2=S)cc1	409334191	VWVNEAGHCWYKIR-PDGQHHTCSA-N	455.517	3.152	30	40	JGEB	
Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)ccc12	3309531	XQOXGWCCUKHALZ-UHFFFAOYSA-N	483.546	3.370	30	40	JGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1	8834950	VSXMIZMDBCRSJN-XMMPIXPASA-N	490.535	3.230	30	40	JGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9373708	DLIRVDFHEJHZDW-FYPOKDMHSA-N	492.572	3.163	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)ccc1O	21554899	NSBSUKAMQDPQES-OAQYLSRUSA-N	466.490	3.296	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306517	QICPODUSQYLBAX-LNQCCUSDSA-N	450.969	3.016	30	40	JGEB	
COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OCC(=O)N1CCOCC1	409017784	VVJCIJIAZYXALK-HYARGMPZSA-N	481.574	3.441	30	40	JGEB	
N#Cc1ccsc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	3327752	KXGMOGPYDXBASM-IBGZPJMESA-N	459.483	3.009	30	40	JGEB	
Cc1cc(=O)oc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc12	16054171	COHVXXBOYOSHCR-UHFFFAOYSA-N	451.504	3.013	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1	34847552	ADXPNWIBAXDURY-HMAPJEAMSA-N	480.543	3.487	30	40	JGEB	
COc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101122874	QEVSHPPIKOTDGK-WFJJUKAGSA-N	481.393	3.373	30	40	JGEB	
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(Br)c(O)c(Br)c1O	409048071	QZNMBSCAVQSTOO-CQVPZXNNSA-N	482.128	3.010	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409405500	HJSOHDRHABWITI-JLMKVHRTSA-N	483.824	3.485	30	40	JGEB	
Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409405572	HXVGNMLWGDKLIQ-PCNTZYQVSA-N	474.473	3.062	30	40	JGEB	
O=C(N[C@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccccc1F	2192505	MYCSHKDIOFPXAR-INIZCTEOSA-N	465.281	3.469	30	40	JGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc(N4CCOCC4)cc3)nc(N3CCOCC3)n2)c1	6244715	DCAUVXZBNGLNIO-OVVQPSECSA-N	488.596	3.351	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843490	WFIBEHZLKXDXGR-ZPKJPUMHSA-N	487.603	3.461	30	40	JGEB	
CCCc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20624808	XPFKMLKJDVJZRZ-UHFFFAOYSA-N	454.596	3.268	30	40	JGEB	
COC(=O)c1ccccc1NC(=O)C(=O)[C@@H](C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	25574643	PCLBRCVOOXSVHC-OAHLLOKOSA-N	450.432	3.320	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1	32508093	BFVFOJWQPXCROU-UGJKGHESSA-N	450.969	3.193	30	40	JGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc1	102918762	RERWUBKUUTZBRH-LCNAWROFSA-N	453.502	3.058	30	40	JGEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1OC	222358232	YTNXODAIHFCHJH-MQNVSOOGSA-N	492.313	3.086	30	40	JGEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S1	8660999	MIRMKUJRKIQFJJ-XQUCSVDGSA-N	479.562	3.456	30	40	JGEB	
C=CCN(CC=C)C(=O)CSc1nnc2n(-c3cccc(OC)c3)c(=O)c3ccccc3n12	9495070	YMQWXNMTBZQMPA-UHFFFAOYSA-N	461.547	3.335	30	40	JGEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1	12772256	JZOBJSGKRQFWFD-HXUWFJFHSA-N	455.536	3.017	30	40	JGEB	
NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1	13660328	HTFVEHFYSVXFCY-XZHXWOGCSA-N	451.426	3.441	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2cccs2)cc1OC	18200568	CXEAITITJDVVEN-BLVKFPJESA-N	451.504	3.100	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102530827	GAUQGBUOJNGKSR-ZHHPLPSFSA-N	484.549	3.139	30	40	JGEB	
CN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	102677754	ULMGSMRIAVEZSK-SMRLYTJZSA-N	458.470	3.164	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	4787393	UPFNEZNYTXQDJX-CYFNAFFESA-N	487.549	3.277	30	40	JGEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	11614279	SUDLZWMQKNVLRB-ROUUFQIDSA-N	474.652	3.426	30	40	JGEB	
Cc1c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc(C#N)n1C	12566197	QJZITQSXINYOGR-JOCHJYFZSA-N	483.572	3.315	30	40	JGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S	15319023	WVOLMRUNADNAMM-NRFANRHFSA-N	453.564	3.259	30	40	JGEB	
CCn1c(=O)c2ccccc2n(CC(=O)N2CCS/C2=N\c2cccc(Cl)c2C)c1=O	32808639	SPWKKEJAEQAZJK-FLFQWRMESA-N	456.955	3.408	30	40	JGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1	102742161	SWRCITOQSPBGMS-NHFXJNLRSA-N	452.898	3.452	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc(OC)ccc2OC)cc1	8817315	PVDAWCNWKZRJRK-GCJKJVERSA-N	453.491	3.470	30	40	JGEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(C2CCCCC2)N=C1C	33908603	BOFMOFHIENUQBW-CBAIGBLSSA-N	466.632	3.105	30	40	JGEB	
COc1ccc(N2CCN(C(=O)CSc3nc4cc5c(cc4cc3C#N)OCO5)CC2)cc1	35288684	HXJAVEWOOHWWFZ-UHFFFAOYSA-N	462.531	3.285	30	40	JGEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccccc1	39546191	QDNJYCJPAWCYLW-FQEVSTJZSA-N	490.633	3.396	30	40	JGEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O	58882359	DFLYRNGSKJOBMV-IQDKPADRSA-N	476.529	3.238	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1	102771346	CEGNKASTATTZLW-XTNNDJGYSA-N	459.502	3.424	30	40	JGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)n(C[C@H]2CCCO2)c1C	9729894	DQNYRKNSQWXGOP-QGZVFWFLSA-N	484.358	3.210	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	20267536	NMRKAFAUZSQTAT-QFIPXVFZSA-N	451.523	3.163	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(Cc2ccc(F)cc2)c1C	36450992	ZWMWQZWYBYGBAZ-UHFFFAOYSA-N	463.513	3.154	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC=C)CC=C)cc2)sc2cccc(OC)c21	100910240	KOBFCNSPXTVFPZ-IZHYLOQSSA-N	481.599	3.448	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4cccc([N+](=O)[O-])c4)n(CC(C)C)c3nc12	102481649	CURDUFGGMXHNDZ-MEFGMAGPSA-N	456.462	3.135	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102877431	WGVMVUFPPJEELZ-MRJHHRETSA-N	481.505	3.322	30	40	JGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Br)cc1	102928210	XUNZMFOALQCHBE-YDJIHCHBSA-N	489.341	3.342	30	40	JGEB	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(CC)cc1	8397442	YFCPLFAZDVUUJC-GOSISDBHSA-N	474.627	3.488	30	40	JGEB	
C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1OC	12862053	YYTQYEZOTHSAMM-UHFFFAOYSA-N	470.591	3.286	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccc2c(c1)OCO2	13654265	MWAMQRALJMWUQQ-AHRHJZQMSA-N	495.376	3.093	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	13843587	AXTMUAAUIIOBNV-GAADFGEESA-N	459.593	3.450	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccncc1	20219364	ABLGGKTYCCVCDS-OAQYLSRUSA-N	468.554	3.123	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc12	20219880	NVDNSCIQSREDCD-FQEVSTJZSA-N	465.462	3.490	30	40	JGEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	1796743	YELKGOWUOLRQJI-UVHMKAGCSA-N	462.510	3.005	30	40	JGEB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C#N)c2)CC1	8965820	CNMCMJBPWYVRIV-UHFFFAOYSA-N	481.622	3.127	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(Br)c1)c1cccs1	9424208	SSKFLEKNGASHSL-MRXNPFEDSA-N	452.326	3.098	30	40	JGEB	
CCOC(=O)[C@H](C#N)[C@@]1(c2c(C)nn(-c3ccccc3)c2O)C(=O)N(c2ccccc2)N=C1C	12367593	BCNFXSQMEXOXFN-CPJSRVTESA-N	457.490	3.250	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12581829	OGMWIQDKXIBKCT-KRWDZBQOSA-N	497.646	3.094	30	40	JGEB	
O=C(O/N=C/c1cccc([N+](=O)[O-])c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	14074995	GUZGBYJYLBPVCC-FYJGNVAPSA-N	451.888	3.226	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	16729465	UUBRFPCDEQMCIE-FQEVSTJZSA-N	457.458	3.273	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	20190845	SOSFAIWNQUCYKX-QHCPKHFHSA-N	466.534	3.409	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20263108	KEFYYRFUMWGQRI-HSZRJFAPSA-N	490.512	3.130	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	20267538	NMRKAFAUZSQTAT-JOCHJYFZSA-N	451.523	3.163	30	40	JGEB	
N#C[C@H](C(=O)c1nc(N2CCN(Cc3ccccc3)CC2)ncc1Cl)c1nc2ccccc2c(=O)[nH]1	25514668	DNCVPIWRNVPNPR-LJQANCHMSA-N	499.962	3.179	30	40	JGEB	
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313421	UTBUZTPTUSCHSW-LNQCCUSDSA-N	466.968	3.029	30	40	JGEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102859882	XUMHXVKXVZAZKB-ZHHPLPSFSA-N	450.535	3.012	30	40	JGEB	
Cc1nc(Nc2nc(C(=O)NCCc3c(C)nn(C)c3C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585293724	LCDTVYNHIWUFRZ-GOSISDBHSA-N	493.641	3.011	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1)c1ccccc1	8951696	HTYBYJLQQVNQKF-IDBYHBSTSA-N	496.548	3.188	30	40	JGEB	
COc1cc(Br)c(CC(=O)OCC(=O)Nc2oc(C)c(C)c2C#N)cc1OC	10855459	PSWVSYVGFUTSSY-UHFFFAOYSA-N	451.273	3.272	30	40	JGEB	
O=C(/N=C1\c2ccccc2CN1c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12581184	OXMKDDCYTQSDJA-SHHOIMCASA-N	461.543	3.315	30	40	JGEB	
Cn1c(N)c(C(=O)CSc2nc(-c3cccc(Cl)c3)c3c(c2C#N)CCCC3)c(=O)n(C)c1=O	12638399	QEJWIAQLKHVYKW-UHFFFAOYSA-N	495.992	3.107	30	40	JGEB	
COc1ccc(NC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)cc1S(N)(=O)=O	13141112	MANQTWJWUAMCLD-UHFFFAOYSA-N	496.570	3.197	30	40	JGEB	
CC(C)NC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1	13145997	NKDLVBLCEGHYLO-YZSQISJMSA-N	453.446	3.322	30	40	JGEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1c(C)oc(-n2cccc2)c1C#N	15712908	SMGGECNNGHTELX-UHFFFAOYSA-N	452.536	3.484	30	40	JGEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O	36234057	SYZKKJDDIFIIPV-HZHRSRAPSA-N	470.534	3.311	30	40	JGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cccc(OCC)c21	100910007	IFMOVPPOGFYTPI-VHXPQNKSSA-N	469.588	3.260	30	40	JGEB	
CCOC(=O)c1sc(NC(=O)CN2CCC(C(=O)O)(c3ccccc3)CC2)c(C#N)c1C	408547686	LHEOERAOHYAIOR-UHFFFAOYSA-N	455.536	3.162	30	40	JGEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1	409356184	FPRGSJXHDDBICV-QNGOZBTKSA-N	478.530	3.101	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	1425577	HIBTZXAZKZYBSE-DLPLYFIVSA-N	481.526	3.411	30	40	JGEB	
C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1	8917171	OHGOJQJGJDSYQM-UHFFFAOYSA-N	467.985	3.486	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1Cl	9007719	JKYQWTVNBSNOHM-NHFXJNLRSA-N	460.914	3.004	30	40	JGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	9354013	FJEJRTYTDBZEQD-NYHFZMIOSA-N	465.502	3.411	30	40	JGEB	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1	12633781	ALJWEXLMOWHROI-UHFFFAOYSA-N	475.998	3.464	30	40	JGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc(OC)c3)c(=O)n2-c2ccccc2)cc1	13806485	RWFOVMLLRVYBMV-QSFUWUNISA-N	497.576	3.448	30	40	JGEB	
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1)c1ccccc1	15401577	YQVADSWLVLRECR-IDBYHBSTSA-N	469.541	3.419	30	40	JGEB	
Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)s1	21704597	SRGKZSYKWGBOPX-UHFFFAOYSA-N	493.561	3.386	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1OC	32504066	BUOVUIABCRGFDU-RPPHORKFSA-N	495.022	3.197	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507320	IPIUDVIACXYFLR-QVYPKILJSA-N	452.960	3.319	30	40	JGEB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(OC)c21	100820312	NOVIQWSMUNIWAR-RWEWTDSWSA-N	497.602	3.290	30	40	JGEB	
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309056	MZOBUVUSWSXJJE-SJYAKKJOSA-N	480.995	3.419	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101928255	NGGIDWAJMBSNFI-JBCNATCCSA-N	453.495	3.365	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102880968	FNGFQSLXNNZNJJ-JBCNATCCSA-N	451.479	3.395	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccc(Br)c2)cc1	102891229	OCMIRLXGHQJNPJ-YDJIHCHBSA-N	490.350	3.278	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1C	409355183	BUXOVEGSTPWZCP-UHFFFAOYSA-N	488.500	3.327	30	40	JGEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1	409364454	YAQNEZOIBXNEBS-QNGOZBTKSA-N	478.530	3.101	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1	8384563	XRRCWYHJQULKGW-JOCHJYFZSA-N	452.507	3.145	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	9312128	BUEGZLXPAHQKFY-QMHKHESXSA-N	478.545	3.327	30	40	JGEB	
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1	9641224	ZLTOJLCBXYBDJW-UHFFFAOYSA-N	493.541	3.389	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@@H]1COc2ccccc2O1	12750700	UOEMKNOOWBUUHM-KUHUBIRLSA-N	465.535	3.195	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(OC)cc1	20310144	WKQQGECVCFLCGZ-QFIPXVFZSA-N	454.523	3.330	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635138	SPHYKRZREQZLSE-JROKQLJMSA-N	481.393	3.130	30	40	JGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CN2CCOCC2)c(C)cc1C	66089584	OUHZWZQMUSWHIQ-NRFANRHFSA-N	454.567	3.236	30	40	JGEB	
CC(C)(C)N/N=C(C(\O)=N\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/c1nc2ccc([N+](=O)[O-])cc2nc1O	73274449	RSYCCUXZNGIGKS-ULJHMMPZSA-N	498.412	3.440	30	40	JGEB	
CCO[C@@H]1C(=O)NC2=C(C1=O)[C@@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2	100351079	KEHPFDMFFATBEF-QRWLVFNGSA-N	482.286	3.395	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316280	DWGLYOHJEKQOJS-NZEUXEMISA-N	466.968	3.029	30	40	JGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	102605850	WRXPWTFDAXDIPE-LFVOPCPISA-N	465.487	3.253	30	40	JGEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F	8667152	YXWIINFMPNXYSU-JOCHJYFZSA-N	458.440	3.193	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4F)n(Cc4ccco4)c3nc12	8914552	CMLVKGJZNRFDJD-QUPMIFSKSA-N	453.433	3.351	30	40	JGEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)N[C@@H](C)c2ccccc2)CC1	9031485	ZZOCKGGUEJKKRL-AZUAARDMSA-N	472.549	3.393	30	40	JGEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(OC)cc2)=C(C(C)=O)S3)cc1	9712832	ACRFCFKEQBZQKB-UHFFFAOYSA-N	450.520	3.434	30	40	JGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634788	ZZQJVJDLNIEEET-JLBSRVSVSA-N	472.922	3.299	30	40	JGEB	
COC(=O)[C@@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)O)[C@]3(C)C4=C(C)[C@H](c5ccoc5)C[C@H]4O[C@H]3[C@@H](O)[C@@H]12	4921243	KGOYBAJIWVVEJU-RVNDAEPCSA-N	484.545	3.263	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Cl)n(C[C@H]4CCCO4)c3nc12	9210091	ZWDPKZBGWOQCKS-LEYZRSIQSA-N	473.920	3.403	30	40	JGEB	
C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9513905	NOMVTRWMMSUZRT-QWHCGFSZSA-N	480.637	3.368	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557542	RVABEXCSNZTDNQ-CHAGWJKLSA-N	476.529	3.146	30	40	JGEB	
COCCCn1cc(C(=O)c2ccccc2O[C@H](C)C(=O)N2CCCCCC2)cc(C#N)c1=O	12930569	REQKMBIKTLSHEZ-LJQANCHMSA-N	465.550	3.157	30	40	JGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)c(OC)c1	14252010	OVFXPSOEAXGVMH-CLOONOSVSA-N	454.523	3.029	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4)n(CCCOC(C)C)c3nc12	17857066	UMBXYLOJHMQBMT-BYNJWEBRSA-N	455.518	3.386	30	40	JGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc(OC)c1OC	22607073	CTZDEDRTXVYHPU-LJQANCHMSA-N	466.538	3.351	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OC	35004225	SRTADZLKCJYOGP-WNSKOXEYSA-N	466.534	3.167	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102491450	WEJYOZXVKILCFG-HOGKFDNTSA-N	486.590	3.299	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1C	102498621	UJRSEHIACDGJDZ-OBVHCKHUSA-N	471.529	3.321	30	40	JGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)o1	408721486	RMTWDHMICAXLGJ-MYKKPKGFSA-N	490.411	3.362	30	40	JGEB	
COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409288975	KBXLKNOSGSTYPQ-CYBMUJFWSA-N	487.354	3.356	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1OC	409341995	CQFTUEIFQVDTED-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
C[C@@H](Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O	409355493	CGBZLKVTXRJWMF-SECBINFHSA-N	466.675	3.252	30	40	JGEB	
COCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12	2255389	DIUNZHCDEISNCQ-BRJLIKDPSA-N	467.327	3.188	30	40	JGEB	
Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	8929561	IIWKZDKVNIJSTI-UHFFFAOYSA-N	499.589	3.391	30	40	JGEB	
O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9284079	IAOJDBTXUSAXIH-UHFFFAOYSA-N	484.607	3.249	30	40	JGEB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCO2	12766643	XSHWZGNOAGMNAX-DEOSSOPVSA-N	483.590	3.244	30	40	JGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(C)n1	13733723	DOSXEJUHMPVMQS-JOCHJYFZSA-N	452.555	3.411	30	40	JGEB	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(O)cc1O	16136738	GWNNAZWCRNMTMP-FQRJQSRCSA-N	466.441	3.457	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	20191382	OMKVYNGYVCFSPW-JOCHJYFZSA-N	466.534	3.409	30	40	JGEB	
NS(=O)(=O)c1ccc(/N=C\c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1	100428096	ZWXWAVAESPLLFA-AQHIEDMUSA-N	467.454	3.192	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318436	KCCPDNCDIBJZRM-SJYAKKJOSA-N	464.996	3.188	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102878280	KQZRORIAIMJNAU-LFVOPCPISA-N	459.568	3.151	30	40	JGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2CCc1ccccc1	2322757	FHQGUMZOVQZQNO-NXYUMHSSSA-N	493.365	3.500	30	40	JGEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	3298923	VODLFJGACLKPHY-UHFFFAOYSA-N	464.971	3.400	30	40	JGEB	
CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCC(=O)Nc1sccc1C#N	3437395	XFENYLYQLDIADE-INIZCTEOSA-N	464.887	3.118	30	40	JGEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1cccs1	8442091	OQODEOKBDZJOMR-MRXNPFEDSA-N	455.609	3.468	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	9357466	KNXMWRHBGDVMBR-QFIPXVFZSA-N	461.474	3.029	30	40	JGEB	
COc1ccc(CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1S(=O)(=O)N1CCOCC1	16043723	OURYJMVBFPIFNC-UHFFFAOYSA-N	492.553	3.403	30	40	JGEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23866249	BKRXCPMWJSSCOY-UHFFFAOYSA-N	455.543	3.253	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	103960985	IOOMZOGVJGKZTL-AYWGPLOBSA-N	468.550	3.394	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1	409355248	CKKORZASMYGTOW-UHFFFAOYSA-N	458.474	3.401	30	40	JGEB	
N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	13475847	GWKOYYOMMPRSTK-BPDXMKQKSA-N	462.487	3.167	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20057670	USKHBZQEIBKUGZ-HSZRJFAPSA-N	450.535	3.304	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507319	IPIUDVIACXYFLR-DZNXQGIDSA-N	452.960	3.319	30	40	JGEB	
Cc1ccc(-n2c(=O)/c(=C/c3c(F)cccc3Cl)s/c2=C(\C#N)C(=O)N2CCCC2)cc1	33405831	OIAFQACFUMEJOM-CYMCLJIGSA-N	467.953	3.125	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102698048	GKADESAEBYDJHZ-MOBKVPTQSA-N	468.550	3.394	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC	409065027	GSHKKVSXSGQYAY-WOJGMQOQSA-N	451.435	3.397	30	40	JGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O	409294070	NISOEAMCZSHTQX-JTQLQIEISA-N	475.255	3.110	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1C	6498723	UQXADPWYDJVBAP-OAQYLSRUSA-N	477.521	3.068	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	6499189	XIOICSIJNKZXCI-HSZRJFAPSA-N	465.550	3.171	30	40	JGEB	
COc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)c1	8951711	ORDGDNSXPLCIPH-XVXXCEHASA-N	459.552	3.111	30	40	JGEB	
N#Cc1c(NC(=O)COCCOCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2	12311269	AMYVBRPYCGUSJD-UHFFFAOYSA-N	470.576	3.141	30	40	JGEB	
CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	12816985	GFZFBDXVOJMYDU-UHFFFAOYSA-N	456.344	3.029	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nnc1[C@H]1COc2ccccc2O1	13164313	WHURFSIHFTYZOL-MRXNPFEDSA-N	494.533	3.154	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265038	QAWINFFLUYZCRE-QHCPKHFHSA-N	484.549	3.296	30	40	JGEB	
NS(=O)(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1	20575940	GBPYOLXRWZFUQA-WQRHYEAKSA-N	493.563	3.021	30	40	JGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	21841989	ZDSQGLSYRNRMMZ-UHFFFAOYSA-N	477.399	3.279	30	40	JGEB	
CC(C)Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1	22334987	XVBZJAQWBZWEHZ-UHFFFAOYSA-N	457.552	3.151	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1	32503947	AGAGBUSQXBFVSP-SJYAKKJOSA-N	464.996	3.188	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507323	JZPAVKNICXWMDK-DZNXQGIDSA-N	452.960	3.319	30	40	JGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2CC)cc1	100973029	NIDDXWDFYBKOTJ-DRGFOCDESA-N	475.592	3.295	30	40	JGEB	
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(C)C)c2ccccc21	102612558	ZXUBWSUVSWNKOB-PWBNPAGMSA-N	489.572	3.146	30	40	JGEB	
CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)sc2c1CCCC2	408536324	QWHBNHVWOOMWKW-CQSZACIVSA-N	469.519	3.414	30	40	JGEB	
COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409401642	BOMUWHMGNFGRCG-TXFQPVFDSA-N	454.118	3.361	30	40	JGEB	
Cc1ccc(S(=O)(=O)NN=C2C(C)(C)C(=NNS(=O)(=O)c3ccc(C)cc3)C2(C)C)cc1	1710084	PZEZLHYMDDWCEC-UHFFFAOYSA-N	476.624	3.338	30	40	JGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1	8905177	CKPQOYJRPOOYPA-YDJIHCHBSA-N	489.366	3.450	30	40	JGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)o1	9042013	UUOVNABXNIHLKI-PGVNHDJNSA-N	471.554	3.473	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O	9357607	NMTAEKLGDCGKJN-JOCHJYFZSA-N	454.523	3.328	30	40	JGEB	
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)cc1C	13811479	BZHYQNWNSMWNPX-PPEQAPDZSA-N	452.539	3.053	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S	15319026	WVOLMRUNADNAMM-OAQYLSRUSA-N	453.564	3.259	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1OC	20188298	HDBLAVPGFNXXBU-QFIPXVFZSA-N	484.549	3.251	30	40	JGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	103936123	SYRDQYLEUWUSMO-MRJHHRETSA-N	471.506	3.098	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918765	VCFBNEFNDQSRKH-DRUBHMQZSA-N	488.650	3.185	30	40	JGEB	
COc1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(F)cc3)o2)c([N+](=O)[O-])c1	408720823	DVROROWRNIRZQW-MYKKPKGFSA-N	490.411	3.362	30	40	JGEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1C	1819022	NFEATWCYAOVACK-HMAPJEAMSA-N	483.553	3.093	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8859406	USSJLAKDHVHXIO-QHCPKHFHSA-N	493.516	3.070	30	40	JGEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222935	DNDJZLVTIHPRJM-BYNJWEBRSA-N	455.518	3.305	30	40	JGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I	9263045	IXLJWOOZMVOTNL-OQLLNIDSSA-N	485.299	3.291	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	17194559	FQSJMABHZCUCGZ-QFIPXVFZSA-N	454.523	3.248	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	20676810	ABBFTPAQEPOIMU-QFIPXVFZSA-N	454.571	3.354	30	40	JGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCCN(CC(=O)NC(C)(C)C)CC1	22792102	NWEXPTFJXGEIEE-QGZVFWFLSA-N	459.660	3.138	30	40	JGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(OC[C@@H]4CCCO4)c3)CC2)cc1	23074141	LITJTEAUUFRJFG-QFIPXVFZSA-N	469.563	3.155	30	40	JGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	26532805	HTHHKYIWGNOCED-HSZRJFAPSA-N	484.524	3.149	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1OC	102873229	TTYBVVDYVMIEOZ-BUANBSPESA-N	492.576	3.342	30	40	JGEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC(=O)c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3646548	VGSMXXGITHPLGC-HXUWFJFHSA-N	477.476	3.458	30	40	JGEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)ccc1O	59639380	MZMAKWOJFWTOMV-WSDLNYQXSA-N	470.877	3.165	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2CCCc2ccccc2)n(C)c1=O	96306609	RRLMXVRZNQAEPH-MFKUBSTISA-N	450.930	3.166	30	40	JGEB	
C[C@@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@H](c2ccccc2)C1)C(=O)O	100168032	XQTBBQGCZVDYHQ-SJLPKXTDSA-N	474.513	3.095	30	40	JGEB	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	102332005	YCVXBBKFPLJMEB-FQUUOJAGSA-N	487.324	3.500	30	40	JGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCN1CCOCC1	102886281	FYBGFSACDUIGCZ-NPJIAGGLSA-N	494.588	3.484	30	40	JGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc1	9008294	IKCZKZYZBFQRPZ-MRJHHRETSA-N	478.501	3.211	30	40	JGEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1	9639559	WCJJHTUAENAPGM-UHFFFAOYSA-N	451.289	3.381	30	40	JGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cc(Br)ccc2OC)cc1	17957895	DNJAJFUSPCHGNM-UHFFFAOYSA-N	453.358	3.194	30	40	JGEB	
CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20102590	KOVBDAOOSQYOGT-NRFANRHFSA-N	455.580	3.115	30	40	JGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c3c(c2)OCO3)c1	85412824	UCDVFIGWJNPIDF-QFIPXVFZSA-N	480.517	3.107	30	40	JGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118930949	IXFGOZFADMXDQJ-IZQLKHKGSA-N	496.633	3.248	30	40	JGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1	409141323	HPJYRFCGCOUQOY-MRXNPFEDSA-N	486.366	3.430	30	40	JGEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C#N)[C@H]1c1ccccc1Cl	2271129	KJHQUFHVVHHGSF-ZYNFKGNASA-N	498.391	3.207	30	40	JGEB	
COC(=O)c1ccc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1	6244714	XJWLBCIGBHYFJS-MFKUBSTISA-N	461.526	3.301	30	40	JGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	6460089	PHQWRRPGYVAGSM-UWJYYQICSA-N	466.446	3.123	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	9069509	QZMUFJFCNOPNFH-ZHHPLPSFSA-N	466.534	3.297	30	40	JGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)o1	9271464	LWPRJZXNYQXNPR-SBXHHDGASA-N	490.560	3.226	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)CC1	9757821	WISPPTNHTMWBGO-OAQYLSRUSA-N	458.971	3.379	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)COc2ccccc2/C=N/Nc2cnnc(O)c2Cl)cc1	36617194	WXMUSDFZAYDJNM-BHGWPJFGSA-N	469.885	3.476	30	40	JGEB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2ccc(NC(C)=O)cc2)c1	62621090	KDSLLROINITBBC-NRFANRHFSA-N	492.484	3.097	30	40	JGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304482	FTADOUMYUNTYNC-FYSZDROOSA-N	480.995	3.201	30	40	JGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1	102515490	RABAISPRACZYMV-PGVNHDJNSA-N	450.514	3.464	30	40	JGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102520055	ZUJCCEDJXZEHFI-IAMBOQNYSA-N	483.565	3.190	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	102540919	JXENLSADPDYVBA-ZHHPLPSFSA-N	477.517	3.421	30	40	JGEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1	408721819	ZPVJWLXCTARXKJ-WNFQYIGGSA-N	474.268	3.265	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C(=O)NC1=S	408902690	PYCGJMAQXSAQNL-DEDYPNTBSA-N	458.543	3.401	30	40	JGEB	
CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409291661	BHHPHQDWCPLHAL-UHFFFAOYSA-N	474.311	3.300	30	40	JGEB	
CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S	2246970	YQWOQPXJCLDEIZ-AQTBWJFISA-N	460.625	3.184	30	40	JGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1	4786830	IZKUVSALUQSCAC-NQZBTDCJSA-N	457.523	3.268	30	40	JGEB	
CCOc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1S(=O)(=O)N1CCCCC1	14497963	HCXQIZBDHAOAQJ-UHFFFAOYSA-N	497.621	3.382	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)CC1	36384064	AMSVYGNWCXPUPP-UHFFFAOYSA-N	498.992	3.094	30	40	JGEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)cc1	59418325	PUHVRSAOLIMTNM-YZSQISJMSA-N	491.552	3.191	30	40	JGEB	
COCc1cc(C)nc(N/N=C/c2cc(I)c(O)c(OC)c2)c1C#N	59433708	UBWALTDTBZTTIF-DNTJNYDQSA-N	452.252	3.173	30	40	JGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972578	BLQUWHTVWLPVCA-OCLJWFPGSA-N	465.503	3.168	30	40	JGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409402481	IIQNCSOWQLSJJP-UHFFFAOYSA-N	498.539	3.192	30	40	JGEB	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)c1	8635965	DHSCNZPZIUFJEW-JCYRPKCISA-N	458.610	3.212	30	40	JGEB	biogenic,in-vitro
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	9072724	AELRSJJZLKZZQH-JBCNATCCSA-N	485.924	3.392	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	9160012	SDJDOGNNFZORRI-HSZRJFAPSA-N	478.524	3.082	30	40	JGEB	
Cn1c(=O)c2c(nc(N/N=C/c3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O	9463009	BYPYXTNSEQAWHV-RPPGKUMJSA-N	461.913	3.063	30	40	JGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1-c1ccccc1C(F)(F)F	12622743	PMURJYNIHVKFFM-MCJPXIEYSA-N	457.477	3.431	30	40	JGEB	
CCOc1cc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	20189090	KHAKRQYXSPKSAJ-MFCCIFPLSA-N	492.572	3.491	30	40	JGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192883	QFWFZLXKBJGEOM-MHZLTWQESA-N	477.536	3.351	30	40	JGEB	
C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	33809966	YEMJAVYBIXUUHE-MRXNPFEDSA-N	454.464	3.249	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318764	GZKXMAILEBKOEM-LNQCCUSDSA-N	450.969	3.193	30	40	JGEB	
C(=N\CCCN1CCN(CCC/N=C\c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2	104067854	YTLGFZCNZPURJH-HJTNQMAYSA-N	464.566	3.080	30	40	JGEB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408727065	DGYYWXMMXPWNAY-VUUXHMSQSA-N	454.438	3.353	30	40	JGEB	
O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	15904557	AVNJJNZTQDDRMQ-UHFFFAOYSA-N	470.551	3.264	30	40	JGEB	
N=C(N)NS(=O)(=O)c1ccc(N/C=C/C(=O)c2cnc(-c3ccc(Cl)cc3)s2)cc1	100420459	QSLDQGRTPYDPMR-MDZDMXLPSA-N	461.956	3.444	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1	102576892	TZQJUVRMKLXJQW-HOGKFDNTSA-N	483.521	3.376	30	40	JGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1	102787452	ZJPJXBIBJOFTKE-LVZFUZTISA-N	472.386	3.063	30	40	JGEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409278493	FPKUNLDESIPPFS-UHFFFAOYSA-N	499.365	3.205	30	40	JGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2cccc(F)c2)c1=O	9692715	XPYUUBGTGNIQSW-UHFFFAOYSA-N	487.487	3.195	30	40	JGEB	
COc1cccc(C(=O)[C@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	12371528	DARMLEKYZGGPMD-MZLPPYGWSA-N	450.498	3.336	30	40	JGEB	
C=CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	16050341	CWVQHBWWQYHQCZ-LJQANCHMSA-N	457.596	3.495	30	40	JGEB	
COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1	33772213	JDIPYXNHBPSGDV-FGEXJBCWSA-N	454.438	3.353	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OCC(=O)O	59679107	JXGHYCQQFMZKOM-WOJGMQOQSA-N	480.542	3.335	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102932658	NTTJZHZRDUHTME-NXLSWJSLSA-N	480.561	3.238	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118917686	BKULYGKWNYMZML-FVSIADBZSA-N	490.597	3.117	30	40	JGEB	
C[C@H](/N=C1\SCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	3344604	WFMLPXCKHBZYDX-ANZZGNCFSA-N	459.593	3.014	30	40	JGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	9191147	PFXSKSCIIFOSBG-MZNJEOGPSA-N	480.536	3.450	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556847	GOUGNLNPPIOSER-AREMUKBSSA-N	464.518	3.221	30	40	JGEB	
CCOC(=O)[C@H](C#N)[C@]1(c2c(C)nn(-c3ccccc3)c2O)C(=O)N(c2ccccc2)N=C1C	12367594	BCNFXSQMEXOXFN-NBGIEHNGSA-N	457.490	3.250	30	40	JGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)cc1	12378008	ZAPGVKXXNXATNL-RLEZPFJHSA-N	450.520	3.479	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	23865394	VOZDDFNRTHUHHG-UHFFFAOYSA-N	494.661	3.400	30	40	JGEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc([N+](=O)[O-])c1O	59392134	QCHOSLPWFDDCOZ-HZHRSRAPSA-N	470.534	3.311	30	40	JGEB	
COCCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccccc1	100913115	TVECOHMJDHFWSE-JHHKTYBCSA-N	476.576	3.402	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102717416	PUUWZOKUJLFLEA-NHFXJNLRSA-N	467.478	3.014	30	40	JGEB	
COc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N/NC(C)(C)C)c(OC)c1	104290982	CIGRQOQEUYOPIT-LGUFXXKBSA-N	453.495	3.441	30	40	JGEB	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(C#N)c2)CC1	8635966	NOKIMICBUCLHGW-SONWIMMPSA-N	488.636	3.221	30	40	JGEB	biogenic,in-vitro
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	9328404	WVFNIYRPVXJFKC-GMMBANTPSA-N	469.457	3.466	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)cc1	13127532	OWHZRLLSWCMPMW-QFIPXVFZSA-N	483.565	3.347	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	20190581	BCBCZNKTXUNTIB-YHJVDBJQSA-N	459.564	3.302	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219823	YCHWZDSWZIWABS-QHCPKHFHSA-N	492.528	3.361	30	40	JGEB	
COc1ccc(-c2cc3ncn(CC(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)c(=O)c3s2)cc1	23968189	SUUWPTLDQIPDHG-UHFFFAOYSA-N	499.596	3.350	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1[C@H]1CCS(=O)(=O)C1	29798423	MJCWNSHOJXOLMJ-STQMWFEESA-N	490.529	3.384	30	40	JGEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70701097	UTEUPAXBGATIDW-BDFMQMAKSA-N	482.577	3.293	30	40	JGEB	biogenic
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304445	JIUULZIBAVHJCV-FYSZDROOSA-N	496.994	3.038	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316274	DWGLYOHJEKQOJS-OAVRJRIGSA-N	466.968	3.029	30	40	JGEB	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F	101388118	QADQQXJZXAPJIY-AMJWSMQMSA-N	464.309	3.079	30	40	JGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	102519720	JQFGPBXCDCJWNT-ZHHPLPSFSA-N	468.525	3.368	30	40	JGEB	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1O	104032898	WNPWLEJKNGLXTA-RSFOSLOZSA-N	461.341	3.468	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@@]21C(=O)N(C)c2ccc(Cl)cc21	106021874	DVSBXIZGXWTVRL-PDIWNELESA-N	485.034	3.421	30	40	JGEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408537375	VOCYVEGKFHVJBZ-CQSZACIVSA-N	492.229	3.109	30	40	JGEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccccc1	408892251	ADDGOPWXJVTJBP-PXLXIMEGSA-N	460.533	3.084	30	40	JGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1OC	409045266	FYQVMGWXMWSDNE-UFGVWKBYSA-N	492.313	3.086	30	40	JGEB	
O=C(COc1ccc2c(c1)O/C(=C/c1ccc3c(c1)OCO3)C2=O)N[C@H](C(=O)O)c1ccccc1	8876420	NXWRDFUHUJTLPM-SPVXFMEISA-N	473.437	3.352	30	40	JGEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(=O)OC)cc2)cc1	16805767	FWHYIAOPKPZYQL-NRFANRHFSA-N	451.475	3.263	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057954	SJCCTPVTKCWGMW-QFIPXVFZSA-N	498.963	3.427	30	40	JGEB	
N#Cc1c(CCCNC(=O)CCc2nnc(-c3ccccc3)o2)nn(-c2ccc(F)cc2)c1N	25162622	UNDDHRLSEDFEOO-UHFFFAOYSA-N	459.485	3.197	30	40	JGEB	
C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1OC	27755410	NMMNZXMOACJXTP-BXWFABGCSA-N	456.442	3.425	30	40	JGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	32505918	YHKOGWNDECFRDZ-JQBIRHBESA-N	461.005	3.395	30	40	JGEB	
O=C(NCCO)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	95671219	PCFDASAFTUYCRQ-SCSAIBSYSA-N	473.132	3.401	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318762	GZKXMAILEBKOEM-QNWGQDPCSA-N	450.969	3.193	30	40	JGEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)s1	224371930	RBPOWGUELUGYDX-UHFFFAOYSA-N	454.584	3.029	30	40	JGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O	409143743	HQDIGVYPWFVKJT-UFXFNTHYSA-N	470.117	3.154	30	40	JGEB	
Cc1ccccc1NC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409359166	NGZGYGFUVCMXOV-UHFFFAOYSA-N	473.445	3.218	30	40	JGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1	2723478	QEYLBGBIRZMFEJ-UHFFFAOYSA-N	454.508	3.360	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nnc12	3312487	ZZRCLNSRRHZTJX-ZDUSSCGKSA-N	480.506	3.266	30	40	JGEB	
C=CCn1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1[C@@H]1COc2ccccc2O1	9257680	QLIISMNSFZWHQI-QRWLVFNGSA-N	477.546	3.443	30	40	JGEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)nc(OC)n1	15133900	ZUQKUVMHATXUMK-LPYMAVHISA-N	458.496	3.062	30	40	JGEB	
COc1ccccc1[C@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCN1CCOCC1	20171523	HPZWIVDSEROZRV-SDQWYYNMSA-N	462.546	3.395	30	40	JGEB	
CS(C)=NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	68591336	UDLZPUORUKYIHC-UHFFFAOYSA-N	483.140	3.201	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102863712	DVKYIEJBLLBWQK-MRJHHRETSA-N	471.506	3.179	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCC	9234343	QTBCMWONRLWHCZ-MDWZMJQESA-N	456.339	3.146	30	40	JGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)n(C2CCCCC2)c1C	9448846	GSGRHYJECJRUSL-OAHLLOKOSA-N	477.612	3.498	30	40	JGEB	
Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1Cc1ccco1	12584732	DYMBRCZNHWZGRX-JXMROGBWSA-N	478.574	3.164	30	40	JGEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O	13811471	RONRXAIUWMDPMO-VNXVIJJGSA-N	481.577	3.288	30	40	JGEB	
C=CCOc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1OC	18005842	ZNQPPNLJEZTFAM-UHFFFAOYSA-N	494.617	3.395	30	40	JGEB	
COc1cccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)NC3(C#N)CCCC3)c2Cl)c1	23468725	QXCAWRBVFJECHC-CMDGGOBGSA-N	456.930	3.411	30	40	JGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505555	LYQKNAMJYVJPPC-XWFMMPOZSA-N	456.923	3.462	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102864658	HTKKIMJHWVYYKI-XGALWYBDSA-N	451.475	3.083	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(O[C@@H](C)CC)cc2Br)C(=O)NC1=S	408902060	KDIONKQRBDVKGL-ZWSXMNCCSA-N	453.358	3.448	30	40	JGEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC	408909273	GCDWAKYOLNMIJH-OVCLIPMQSA-N	473.254	3.275	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O	409054936	WNXPCEIWJWDNQW-UYRXBGFRSA-N	497.525	3.109	30	40	JGEB	
COC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403730	AXTSJMGIUFQLEL-WQFFQYHTSA-N	481.730	3.184	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1	409408115	PGPWGTDMEAXNRP-IDPBPBMLSA-N	491.456	3.022	30	40	JGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(N)=O)c2ccccc12	1531303360	FFNWTOFJGBWUBC-OPEKNORGSA-N	466.339	3.434	30	40	JGEB	
COc1ccc(N/C(C)=C2\C(=O)C(=O)N(CC(=O)O)[C@H]2c2ccc(Br)cc2)cc1	8694209	DDSBWLDDRYPMTR-OVCORXIESA-N	459.296	3.381	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccs1	8779074	IJMPTDNFQANXPC-PRWBYUBPSA-N	482.583	3.043	30	40	JGEB	
N#Cc1c(N2CCN(CC(=O)NCCc3ccccc3)CC2)nc(-c2ccco2)c2c1CCC2	9410720	CNQWXCMUYQLHJU-UHFFFAOYSA-N	455.562	3.183	30	40	JGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556938	ZFHHAZHLIBECMC-XMMPIXPASA-N	452.894	3.252	30	40	JGEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2cccc([N+](=O)[O-])c2)=C(C(C)=O)S3)cc1	9737573	NSRATLLXBUJXAR-UHFFFAOYSA-N	465.491	3.334	30	40	JGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1	17144439	XCPQUXZOGMYZDW-QFIPXVFZSA-N	473.529	3.236	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	20100929	YIKAYMXQBQLPHA-FQEVSTJZSA-N	468.466	3.423	30	40	JGEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20265229	HQFFNTIWVSDLII-HSZRJFAPSA-N	450.535	3.384	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCC(=O)O	59679246	FHWDUWJPAFUHEQ-RQZCQDPDSA-N	486.933	3.372	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316222	ZSHQJDXTVNHMSX-NZEUXEMISA-N	450.969	3.193	30	40	JGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	146081363	YYAIQCMECRUFKA-KZVLXBEFSA-N	490.581	3.372	30	40	JGEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(C#N)cc1)C2	1549168695	XYADWGGEMIIDIN-QHCPKHFHSA-N	456.546	3.023	30	40	JGEB	
Cc1cc(I)ccc1NC(=O)COC(=O)COc1ccc(C#N)cc1	3287727	AUXJCOWTNOERNZ-UHFFFAOYSA-N	450.232	3.032	30	40	JGEB	
COCCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222388	UOMYNQOOCOINBD-BYNJWEBRSA-N	455.518	3.224	30	40	JGEB	
N#Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	14738871	OADBJXLMQAVHCK-UHFFFAOYSA-N	477.542	3.264	30	40	JGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C#N)C1	34856221	WTKJCJDQKHOVEF-MXHVWWQHSA-N	484.647	3.301	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	102529511	YZACNDCSSCGYCI-MOBKVPTQSA-N	454.523	3.091	30	40	JGEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccco2)nc1C	102694110	LOEHCDJYYPHFAG-IBOXJLQUSA-N	454.460	3.466	30	40	JGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1	102886410	HFBFLTPDMURBHK-YDJIHCHBSA-N	483.571	3.015	30	40	JGEB	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCCN2CCOCC2)C1=O	103370626	MSFDNVPMFPPBPJ-OZSVZHKOSA-N	482.606	3.378	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C(=O)NC1=S	408901269	CVUDTECHTNHYKN-KAQJVSAMSA-N	453.358	3.448	30	40	JGEB	
O=C(COC(=O)c1ccc2ncsc2c1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	8937514	GCMOOWLDMCZCHG-UHFFFAOYSA-N	486.575	3.343	30	40	JGEB	
CCOc1ccc(/C=N/c2cc(S(=O)(=O)N(CC)CC)ccc2N2CCOCC2)c(O)c1	12599445	QPVIUPZEVLMCOD-JJIBRWJFSA-N	461.584	3.409	30	40	JGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	17537222	UYWLSMCQPCLZDG-WTNAPCKOSA-N	462.502	3.024	30	40	JGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	19833472	AJFVMCNJNBUCEW-YMFQVDJJSA-N	482.583	3.043	30	40	JGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	20572354	LCIDZYAQRUXBPK-ZQMYSKGWSA-N	485.034	3.421	30	40	JGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639332	KLZRRHAZLHHEFY-INGRWJPNSA-N	451.795	3.360	30	40	JGEB	
COc1cc(/C=N\NC(=S)NC[C@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	35302467	XIXZFBOPPSXMMD-WTZXFZKGSA-N	477.608	3.057	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	102562902	ZMXWEIFBEAYSDJ-ZHHPLPSFSA-N	468.550	3.474	30	40	JGEB	
COC(=O)/C(C(=O)[C@H](N)CO)=C(/O)[C@]1(C)[C@H](/C=C/C=C/C[C@H](C)O)C(C)=C[C@@H]2C[C@H](C)CC[C@H]21	952844719	PZBMKJNJSUCGAK-AQCXCYCISA-N	475.626	3.378	30	40	JGEB	biogenic,in-vitro
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(OC)c1	1531275599	RLDZEIDZXBBUGF-OBPDLJBASA-N	487.354	3.427	30	40	JGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(C[C@H]2CCCO2)c1C	9254709	JJGKOGHAZWDMGK-QGZVFWFLSA-N	473.459	3.467	30	40	JGEB	
N#Cc1ccc(CN2CCN(C(=O)c3nn(-c4ccccc4C(F)(F)F)cc3O)CC2)cc1	17843805	BJHFZNOFUCHXQL-UHFFFAOYSA-N	455.440	3.426	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	18198486	RKHKEEDXXZFWEG-MCMMXHMISA-N	493.476	3.333	30	40	JGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccs3)ccc2O1	28628003	GITNCLIIGCNDEN-AOMKIAJQSA-N	468.575	3.372	30	40	JGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)c1ccccc1	100887763	HMKNBAXIXXZWGM-HYLQGWQCSA-N	451.367	3.364	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102595755	WWCKRNXZCKFJOO-NHFXJNLRSA-N	468.466	3.267	30	40	JGEB	
CCOC(=O)COc1cc(Br)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409075162	PCRPICQDJSPHGN-AWQFTUOYSA-N	453.249	3.149	30	40	JGEB	
Cc1cc(Nc2nc(C(=O)NCCCCn3ccnc3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294647	SWTHNYWUQJKQAY-SFHVURJKSA-N	479.614	3.095	30	40	JGEB	
CC[C@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	8400504	GFOKQFVWYCMOIJ-PGNNWUFWSA-N	476.536	3.311	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1	8721357	JWXRFMLNBBLJPV-UHFFFAOYSA-N	476.558	3.126	30	40	JGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C	9302163	NFKFBAGGZYZAJN-LJQANCHMSA-N	459.930	3.211	30	40	JGEB	
C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)Nc1ccc(C#N)cc1	9465237	NBEAQKHRAUXIDV-LBPRGKRZSA-N	473.356	3.324	30	40	JGEB	
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F	9491588	JIOOGYBWYBCTFG-UHFFFAOYSA-N	483.468	3.301	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)c1	13811105	FAYLKYBITREVRN-SVOCCOSCSA-N	467.550	3.358	30	40	JGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)o3)oc12	20219836	UZXWBRQIWPXEJB-NRFANRHFSA-N	466.490	3.253	30	40	JGEB	
CCCCN1C(=O)C[C@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)[C@H]1c1ccc(OC)cc1	32908461	LAMPQOWMJJJMAU-WIOPSUGQSA-N	461.566	3.000	30	40	JGEB	
C#CCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	32916740	XZPRVIDXNDVRJR-BOPFTXTBSA-N	488.306	3.082	30	40	JGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Cl)cc1N1CCCC1=O	35343965	IWZLKQKEBCGZEV-UHFFFAOYSA-N	460.943	3.190	30	40	JGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1	40017132	WAKYFEBRNRBIHD-HSZRJFAPSA-N	458.543	3.188	30	40	JGEB	
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	84795650	ZDTWQJZUODUUTI-DEOSSOPVSA-N	492.513	3.462	30	40	JGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	101313874	WZVZXQARPDYHBT-ZHHPLPSFSA-N	464.518	3.006	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318402	JNUOZAONLWKSIH-FZVFMAQTSA-N	480.995	3.025	30	40	JGEB	
CC1=C[C@H]2[C@@H]3C[C@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C/C(=C/O)C(=O)C=C12	118913843	WKLPTHVGGWUGJV-DAUITUNCSA-N	458.551	3.397	30	40	JGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408823629	OCGNWPUWQYQCFN-GOOXQAOHSA-N	472.566	3.119	30	40	JGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O	3443012	SBLQXINFICWUFQ-LBPRGKRZSA-N	478.983	3.003	30	40	JGEB	
Oc1cc(O)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br	4017936	WPSKNDWUHJCDRD-LPYMAVHISA-N	476.379	3.472	30	40	JGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	8743472	DQBVIRFIGXTMAA-MRJHHRETSA-N	486.952	3.111	30	40	JGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1	9008307	LWMXBYLSJUUFGN-IAMBOQNYSA-N	467.566	3.490	30	40	JGEB	
N#Cc1cc2c(nc1SCC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CCCC2=O	9139413	NNUABKAXAWBVMH-UHFFFAOYSA-N	484.603	3.378	30	40	JGEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc2)C1	9665015	GOXBEJICSBSORP-IRXDYDNUSA-N	455.536	3.020	30	40	JGEB	
N#CCn1c(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)nc2ccccc2c1=O	9704567	BUUPXRCWDBBXSO-INIZCTEOSA-N	459.531	3.101	30	40	JGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	18198484	RKHKEEDXXZFWEG-WHEQGISXSA-N	493.476	3.333	30	40	JGEB	
CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)O[C@]3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3	31167753	NLLJGJGLOHFJMI-KTLXKXKOSA-N	478.582	3.336	30	40	JGEB	biogenic,in-vitro
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102805454	NELGANXXHXNVTL-MOBKVPTQSA-N	477.517	3.421	30	40	JGEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1	224563204	LGLSHZPNUUGMIZ-UHFFFAOYSA-N	454.599	3.252	30	40	JGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C(=O)OCC)cc3)nnc12	3294690	OITGUQJZIDPZKC-UHFFFAOYSA-N	463.519	3.138	30	40	JGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	8964727	BFZQLSPWJPPRJJ-HAQOKGIDSA-N	464.628	3.182	30	40	JGEB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2N2CCOCC2)cc1	9670809	KSVBLDZVBDCXAY-UHFFFAOYSA-N	492.557	3.457	30	40	JGEB	
COc1ccccc1-n1c(SCC(=O)N(CCC#N)CCC#N)nnc1N1CCCCC1	19298652	ZVQCRVAXNHFBBZ-UHFFFAOYSA-N	453.572	3.014	30	40	JGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312687	GPODEMYBPBTXAZ-PFXHXHRVSA-N	480.995	3.201	30	40	JGEB	
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(OC)c1O	408929933	PVMSUZBAICHSIH-QIEPSYMVSA-N	455.536	3.480	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	409055364	ZCXVCEJCKLFHBL-AQTBWJFISA-N	467.499	3.100	30	40	JGEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O	409129889	LCMATFJEPOEBKO-MFOYZWKCSA-N	478.368	3.389	30	40	JGEB	
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2358271	JILVWABDLFRJLN-XLIONFOSSA-N	463.513	3.281	30	40	JGEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1	3353770	KUYZLRGIFTXQDK-KRWDZBQOSA-N	475.526	3.494	30	40	JGEB	
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(C#N)c5)n4)CO[C@H]23)c1	5434071	FGBOOJPVUAHOKJ-WBADGQHESA-N	468.473	3.082	30	40	JGEB	biogenic,in-vitro
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9066895	AVOYCYIWEZXSFB-MOBKVPTQSA-N	486.952	3.111	30	40	JGEB	
C#CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Br	9762552	DNYSCNGDCUXDOI-KPKJPENVSA-N	458.131	3.330	30	40	JGEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	18141578	CXEWKALHUQRBRK-DRGFOCDESA-N	475.592	3.049	30	40	JGEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	20561753	LMUCNWJGKZINKC-NBEPNCHPSA-N	455.507	3.370	30	40	JGEB	
CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)c2ccccc21	20676994	SAKPTKMHZXXZPL-QWXGXRTQSA-N	462.502	3.438	30	40	JGEB	
C#CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	33931570	HPGBHNYTLPBHMH-OCKHKDLRSA-N	452.208	3.061	30	40	JGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310077	FKEJSQZEBIJYFY-FCKOFNPBSA-N	480.995	3.201	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1	102892805	IGAHGTGTKCHDPX-ZHHPLPSFSA-N	458.470	3.483	30	40	JGEB	
CCOCCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919583	OMQGUCZUNJMPRM-FAJYDZGRSA-N	471.517	3.006	30	40	JGEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccc(F)cc1	409354566	HXYLUMCTAPICIB-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@@]6(C)[C@@H]4CC[C@@]23C)C1	1529040327	DBRXOUCRJQVYJQ-CKYLKACOSA-N	470.606	3.353	30	40	JGEB	
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(/N=C2/N[P@](=O)(OCC)C(C)(C)N2C)O1	8665483	FDQZWPOMXYJWTC-SSEXGKCCSA-N	467.307	3.443	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	8779818	VHMXQRICYYDIKB-QHCPKHFHSA-N	466.534	3.004	30	40	JGEB	
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)NC1(C#N)CCCCC1	9258881	JGNCELOJJBRMEG-SFHVURJKSA-N	473.529	3.413	30	40	JGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1	9424580	WVBUHONLZDKKQM-IBGZPJMESA-N	493.497	3.187	30	40	JGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	12412936	MUJXGMWARSVMMC-AYSMAOOMSA-N	469.490	3.099	30	40	JGEB	
CC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nc1C	24048858	CVPQGUMRHZXXFN-HNNXBMFYSA-N	460.581	3.270	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)O	59248256	AFJYSUXCVKYWLV-YBFXNURJSA-N	464.474	3.170	30	40	JGEB	
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)ON)[C@@H]21	67665379	VNPDMGILLUFNDT-KKZPJREQSA-N	451.604	3.438	30	40	JGEB	in-vitro
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316758	FTLOMEIOLVLOSI-TZMHZFMESA-N	481.640	3.326	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	102009015	HAONFIDOVVCLTL-DYHNYNMBSA-N	457.523	3.270	30	40	JGEB	
N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1	8987530	ITWLBNXNABEUDI-UHFFFAOYSA-N	469.950	3.499	30	40	JGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	16735577	ZUZHFGFEFBXMEB-SBUREZEXSA-N	481.501	3.232	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nnc1-c1ccc(N)cc1	16769895	LWFCSZVADVLGHZ-UHFFFAOYSA-N	458.569	3.386	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20149807	JMUCPBFPMNJDCM-HXUWFJFHSA-N	471.579	3.069	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1	20266616	ZMIONJAYORFYPO-QHCPKHFHSA-N	466.534	3.387	30	40	JGEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	20561960	NIKGDTUCQBHUSZ-NBEPNCHPSA-N	457.523	3.356	30	40	JGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507324	JZPAVKNICXWMDK-QVYPKILJSA-N	452.960	3.319	30	40	JGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907057	XWTLPRSYBCVQIV-OZHKFLQJSA-N	456.583	3.275	30	40	JGEB	
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318410	JNUOZAONLWKSIH-YMYHBSLRSA-N	480.995	3.025	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	102526109	BYKDSSKCGIJWFF-AYWGPLOBSA-N	450.535	3.066	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC	102731892	RUBYHYOXVROFSN-JBCNATCCSA-N	455.507	3.479	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	102771244	JDFNQGCYCZTYEJ-XTNNDJGYSA-N	482.964	3.417	30	40	JGEB	
C=C1CO[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1	256069415	BLYNQWCAFUPIDB-AZSVPQILSA-N	468.509	3.241	30	40	JGEB	in-vitro
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1C	409359493	ONSZNUCDWQYWJH-UHFFFAOYSA-N	458.474	3.319	30	40	JGEB	
O=C(Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccco1	409406331	BTQIWMIYQXZLHY-GNTOHDJUSA-N	455.264	3.402	30	40	JGEB	
COC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)[C@]12C(=O)Nc1ccc(Br)cc12	850181	YUAIYPHHPQAJOT-QFIPXVFZSA-N	469.291	3.013	30	40	JGEB	biogenic
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1	2253750	JYYSAUPMTBNBFV-BFWPAWLWSA-N	457.538	3.024	30	40	JGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	9158135	SDJDOGNNFZORRI-QHCPKHFHSA-N	478.524	3.082	30	40	JGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)c(C(=O)O)c1OC	13661496	QNILVJUGBLQBJK-GQLBNTDBSA-N	490.925	3.006	30	40	JGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	14943877	MUJXGMWARSVMMC-HLFMIMNKSA-N	469.490	3.099	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	20175822	CJRAROXHSWAHEL-NJDIQBRYSA-N	485.533	3.187	30	40	JGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265273	GUZJWEVTYPPHGV-XMMPIXPASA-N	480.561	3.313	30	40	JGEB	
COc1cc(/C=N\Nc2ccc(C(=O)O)cc2)cc(I)c1OCC#N	32679246	OFFYNLYANJWIJQ-JMIUGGIZSA-N	451.220	3.346	30	40	JGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)OC	409345020	KBGHYGPPUPFKCM-GFCCVEGCSA-N	490.310	3.086	30	40	JGEB	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccc(OC)cc1	14083211	NUGRPRXEQMYDPU-UHFFFAOYSA-N	496.545	3.444	30	40	JGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)o1	20219717	AZELFTLTHYIUDI-FQEVSTJZSA-N	457.527	3.240	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634555	DPLGAJXJFDLEHO-OOADYSHXSA-N	481.393	3.130	30	40	JGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccccc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	43732556	WIXGEDWAWMYIHU-BTZRARBUSA-N	479.627	3.381	30	40	JGEB	
N#C/C(C(=O)Nc1ccccc1Cl)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	100989103	LHCSUFRKJLIPEA-OTKMYCFOSA-N	458.930	3.089	30	40	JGEB	
Cc1ccccc1-n1c(=O)/c(=C\c2cccc([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)Nc1ccccc1	101057944	OWNNJHCFMNLECE-OVPFCUNLSA-N	482.521	3.257	30	40	JGEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102691092	PURYUGLZZFWRDF-LFVOPCPISA-N	460.552	3.147	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102873113	VZDYFKQEDMIKQM-LCOUTEJOSA-N	453.491	3.313	30	40	JGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408596940	WQBXMXBFKFJDHR-UHFFFAOYSA-N	497.552	3.093	30	40	JGEB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1	2098716	CYAMHHSMEIBSPK-UHFFFAOYSA-N	460.331	3.357	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)sc2c1CCCC2	3293939	GTNAHYRDSJOPMX-UHFFFAOYSA-N	499.570	3.366	30	40	JGEB	
COC(=O)[C@@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)O)[C@]3(C)C4=C(C)[C@@H](c5ccoc5)C[C@@H]4O[C@H]3[C@@H](O)[C@@H]12	4921242	KGOYBAJIWVVEJU-GFNHOIARSA-N	484.545	3.263	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9339605	QWIANYLLXMUFJB-MRJHHRETSA-N	456.926	3.103	30	40	JGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20130699	ZBCXTLCAVPVDKB-JOCHJYFZSA-N	486.952	3.355	30	40	JGEB	
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3sc(N4CCOCC4)nc3-c3ccccc3)C2=O)cc1	20935325	HMKXZLHOHUILSS-IPACTHBOSA-N	491.573	3.456	30	40	JGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	26532782	QQNCOKVFZQPDOQ-QFIPXVFZSA-N	483.496	3.343	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504056	WYVSPVJANSXTQW-PPFPCCQSSA-N	464.996	3.188	30	40	JGEB	
Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO	67301379	DZIZMVKNPJLRLL-UHFFFAOYSA-N	456.424	3.283	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	100446546	QQHWEGIBBABYAI-CIKQMSCWSA-N	489.528	3.433	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(OC)c1	409330022	JQMOVAVGFPXIOA-UHFFFAOYSA-N	451.552	3.442	30	40	JGEB	
Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	660037	QRTHXJGPUCPPDD-UHFFFAOYSA-N	456.527	3.459	30	40	JGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc3C2=O)cc1	8789918	LXZHYZGGSOOIFE-ISRVBRPNSA-N	457.504	3.013	30	40	JGEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	9176963	TXBWRLUXGPTTHR-SBXHHDGASA-N	498.551	3.377	30	40	JGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)[C@@H]1c1cnn(C)c1C	101569754	SWRZOIVIYJFANO-YKHZQOCDSA-N	451.571	3.482	30	40	JGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102697142	LZZMAVFOKYCRTN-AYWGPLOBSA-N	498.576	3.483	30	40	JGEB	
C=CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(Br)cc1	106258206	QWGGBHGFMADIOT-LCECBYAASA-N	466.328	3.208	30	40	JGEB	
NC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409304678	LWXWOENJNUAGCG-UHFFFAOYSA-N	483.440	3.464	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	409409430	VENQKLXOSUKDAU-YHDSQAASSA-N	476.485	3.122	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(OCC)cc2)cc1	9471275	NROLPOFTAQMTTA-QFIPXVFZSA-N	455.507	3.071	30	40	JGEB	
CCc1c(C)sc2nc(SCC(=O)N[C@@](C)(C#N)C3CC3)n(C[C@@H]3CCCO3)c(=O)c12	11772867	XRDCXBTVCVYADP-NYHFZMIOSA-N	460.625	3.408	30	40	JGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20219260	AYZYXJOBIGVZFN-QHCPKHFHSA-N	466.534	3.387	30	40	JGEB	
CN1CCCc2cc(/N=N/c3nc(C#N)c(C#N)n3C)c(NS(=O)(=O)C(F)(F)F)cc21	100038351	OACRUYJUWSOVQU-OCOZRVBESA-N	452.422	3.223	30	40	JGEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	103792161	SBROWHXNAWLDKC-UCMJAKSHSA-N	473.989	3.422	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C(C(=O)OC)=C1C	408770776	ADBVDVNWUMMWEC-QJOMJCCJSA-N	460.530	3.283	30	40	JGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408833144	TUDUKRIWJHGMBS-FVIVVMBBSA-N	472.566	3.119	30	40	JGEB	
O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Br)cc2)CC1)N1CCCCC1	2191289	UWTRDQUKOJCQAG-LFVJCYFKSA-N	492.443	3.175	30	40	JGEB	
COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1S(=O)(=O)N(C)Cc1ccccc1	8824640	YTIPGFPOZGMSNV-UHFFFAOYSA-N	499.570	3.245	30	40	JGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccco1	8837252	CZJGRRIAFKMXAL-LJQANCHMSA-N	475.339	3.343	30	40	JGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9076424	OARNCNVSVSFNEJ-BPWUHNBSSA-N	490.556	3.173	30	40	JGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)c1	9237132	AZDFXIPFTYHFRM-MOBKVPTQSA-N	480.517	3.442	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	10127243	LZYJPYSSIAWGDH-WMZOPIPTSA-N	487.626	3.198	30	40	JGEB	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)S/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1	13576470	XPLWSAKIOXQPHL-KRICTJEJSA-N	490.475	3.056	30	40	JGEB	
COc1ccc(NC(=O)CC/C(CC(=O)c2ccccc2Cl)=N/Nc2nnc(C)n2N)cc1	16953514	FNEHDOOYTYSNPD-YUMHPJSZSA-N	469.933	3.422	30	40	JGEB	
CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(F)ccc21	100821148	BHVOKCJOKCVDBY-XTCLZLMSSA-N	485.566	3.421	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1OC	101310020	QSXHGNNBOROAHA-AQCRCWNCSA-N	474.604	3.165	30	40	JGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1	102739779	DUGPHTMDQAAJBL-SELCWUDQSA-N	451.354	3.327	30	40	JGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102877156	RFADLFZZULRZRU-HOGKFDNTSA-N	475.501	3.190	30	40	JGEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102926031	CUWTVANAYYRDBE-HFEWCJDKSA-N	462.550	3.333	30	40	JGEB	
Cc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409403959	BESLJVJNLDFKCW-BSWISCRUSA-N	474.473	3.062	30	40	JGEB	
CC(C)Oc1ccc([C@@H](O)CNC(=O)C2CN(c3ccc(Br)cc3C#N)C2)cc1	1635705566	VZXGLCHQTPZCRU-NRFANRHFSA-N	458.356	3.394	30	40	JGEB	
Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)Nc5ccc(C#N)cc5)CC4)nc32)cc1	4620409	IDMGUOYKRPCPMK-UHFFFAOYSA-N	468.521	3.155	30	40	JGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cccs1	6089268	IIALECWUDYOSHT-VLOXRPPESA-N	488.594	3.338	30	40	JGEB	
N#Cc1ccsc1NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21	8776151	SIOPAJKBECKEIA-UHFFFAOYSA-N	450.907	3.437	30	40	JGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccccc4)n(C[C@H]4CCCO4)c3nc12	9222365	SGQZAAOCSGFTFY-IVEDOQACSA-N	465.513	3.149	30	40	JGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(N(C)C)cc2)cc1OC	18200825	ZCYFGGNNNOGVMJ-OPAMFIHVSA-N	488.544	3.105	30	40	JGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1	20227852	IMDFIYFOGZIAQL-FQEVSTJZSA-N	487.350	3.360	30	40	JGEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2	20622487	CMFKPPTVVKZMLD-UHFFFAOYSA-N	469.545	3.057	30	40	JGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635136	SPHYKRZREQZLSE-GFGLJSBJSA-N	481.393	3.130	30	40	JGEB	
C=C1C(=O)[C@]23[C@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(O)[C@@H]3OC(C)(C)O4	100359582	BJSFYXGNTILBOB-HNGYTVHYSA-N	490.593	3.092	30	40	JGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C	102928877	KIFPRDRNQVBSAS-HFEWCJDKSA-N	475.501	3.444	30	40	JGEB	
COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OS(=O)(=O)c1ccccc1	408879854	FUNXBMFDNYJSOP-PXLXIMEGSA-N	460.533	3.084	30	40	JGEB	
C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S	408902831	RUBBWJZOAGQGGQ-XDHOZWIPSA-N	462.506	3.232	30	40	JGEB	
CN1C(=O)[C@@H]2[C@@H](N=C(Oc3cccc(/C=N/c4sc5c(c4C#N)CCCC5)c3)N2C)N(C)C1=O	409336670	PEMMXNQEWRFJRQ-AAVCVAFVSA-N	476.562	3.148	30	40	JGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O	409352063	YIWWNOBBAPSLAR-UHFFFAOYSA-N	469.089	3.224	30	40	JGEB	
CN(C)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	4046369	PASODTDKORNLLB-HYARGMPZSA-N	459.396	3.347	30	40	JGEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	9457541	DORKUZNDJJITAG-JOCHJYFZSA-N	453.491	3.471	30	40	JGEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2S(C)(=O)=O)cc1OC	9633686	SOMKKSQEIFFKDY-LJQANCHMSA-N	459.564	3.485	30	40	JGEB	
C=CCc1cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O	9720814	NMXALQYGUFIYGG-RPPGKUMJSA-N	499.365	3.341	30	40	JGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32504945	SORMNAHCMQAGAZ-JFHYSVCESA-N	480.995	3.201	30	40	JGEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CN(c3ccc(N4CCSCC4)c(F)c3)C(=O)O2)cc1	39145613	JLDPJKVAJJNZGJ-QGZVFWFLSA-N	466.556	3.418	30	40	JGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	102862512	ZSTCNVABCIBVSD-OBVHCKHUSA-N	498.536	3.090	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	137476228	NLTZKKWSLMIBDE-YMPJLZLPSA-N	487.549	3.364	30	40	JGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(OCC)c1OC	409191965	RFWXPZIWZMPLDW-LDADJPATSA-N	466.515	3.352	30	40	JGEB	
COC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384980	QHAIPEYYNTZYMY-AFUMVMLFSA-N	458.430	3.406	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c2=O)c1	2217061	ZPJJXZXPJFZZEY-UMIMOJHWSA-N	471.513	3.188	30	40	JGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9123108	HAAKSDLFEUMFSX-JBCNATCCSA-N	451.479	3.143	30	40	JGEB	
CCOc1ccc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)c(O)c1	9144446	ZHIURZWQSNIBSB-HAVVHWLPSA-N	497.602	3.493	30	40	JGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	9160316	UIWFTVFKZOQUCP-HSZRJFAPSA-N	466.534	3.092	30	40	JGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1OC	16779076	LSPKATOILAFFAG-DKFKOEPCSA-N	483.549	3.058	30	40	JGEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1	17246142	YBYUPIQDGUPFKZ-MRXNPFEDSA-N	491.635	3.280	30	40	JGEB	
CCOC(=O)/C(C#N)=N\Nc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1	31894956	DSCSLGSXQXLVSS-BWAHOGKJSA-N	454.284	3.311	30	40	JGEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1	96306583	OUXGTTNEACXYBO-BHGWPJFGSA-N	481.354	3.297	30	40	JGEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316808	ADNAZPXWGTZKGN-AIIKTIQNSA-N	484.905	3.215	30	40	JGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	102735345	XXTLYKDCQKSYNE-VAGBDARLSA-N	480.536	3.293	30	40	JGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC(C)C)c2)c(C)n1	102744135	XEVKFTCCWULUPV-HOGKFDNTSA-N	452.555	3.254	30	40	JGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102857108	LSXHRAKOEKIUKL-ZHHPLPSFSA-N	460.534	3.173	30	40	JGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC	409340860	BDEWCWILRWJECQ-UHFFFAOYSA-N	467.551	3.142	30	40	JGEB	
CNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1	3423509	YJFUEWULEOCESC-UHFFFAOYSA-N	450.520	3.298	30	40	JGEB	
CCN(CC)S(=O)(=O)c1cccc(/N=C(\O)COC(=O)c2cc(=O)c3ccccc3o2)c1	9097031	GILUBSQOBMWZDT-UHFFFAOYSA-N	458.492	3.269	30	40	JGEB	
COCCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9191490	BWEGKOZRYMYBKS-BYNJWEBRSA-N	455.518	3.224	30	40	JGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OCC)cc2)cc1	9471274	NROLPOFTAQMTTA-JOCHJYFZSA-N	455.507	3.071	30	40	JGEB	
CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2C)CC1	12805894	QLJFFQVVNLJYCV-UHFFFAOYSA-N	495.649	3.048	30	40	JGEB	
Cc1cc(I)ccc1NC(=O)CSc1sc2c(O)nc(=O)[nH]c2c1C#N	13568745	BSENMNVRSPHVQO-UHFFFAOYSA-N	498.327	3.206	30	40	JGEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c1	13810899	ZYGCQKNEUSLZGW-JHVSVIFPSA-N	481.577	3.288	30	40	JGEB	
N#CCCN1CCN(C(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1	85877219	CPYQESBEIULUKQ-UHFFFAOYSA-N	480.572	3.022	30	40	JGEB	biogenic
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)cc1	102799136	QPSHCXMZUUFFOF-NHFXJNLRSA-N	492.981	3.049	30	40	JGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O	224586861	KSHVBTSRZGAUIM-UHFFFAOYSA-N	460.527	3.269	30	40	JGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC	408819628	ZTKDVILAKGTCJK-XMHGGMMESA-N	464.474	3.493	30	40	JGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OC	408844506	DHFWDPFMQJCNQB-QGOAFFKASA-N	464.474	3.171	30	40	JGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O	409304990	MKXMCBROZBZQGJ-UHFFFAOYSA-N	475.255	3.192	30	40	JGEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1	409356403	GGILUPBKQPRGKF-UHFFFAOYSA-N	477.408	3.049	30	40	JGEB	
CSc1nc(C2CC2)cc(C(=O)OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1C#N	12574310	QOJMYCJTQZGYPZ-UHFFFAOYSA-N	466.563	3.423	30	40	JGEB	
O=C(CSc1nnnn1C1CCCCC1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14676315	USHONIRDBKIRMJ-UHFFFAOYSA-N	491.643	3.160	30	40	JGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	20561750	LMUCNWJGKZINKC-YMPJLZLPSA-N	455.507	3.370	30	40	JGEB	
C=CCn1c(S[C@H](C)c2nc(N)nc(N(C)C)n2)nc2sc3c(c2c1=O)CC[C@H](C)C3	24882719	SITYMNQZFVARTQ-NWDGAFQWSA-N	457.629	3.455	30	40	JGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1	32502897	BWGDSAMLZBGTDF-UGJKGHESSA-N	450.969	3.193	30	40	JGEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1	40284338	LZRNEIZKRYMSGH-FQEVSTJZSA-N	459.428	3.432	30	40	JGEB	
C[C@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@H](c2ccccc2)C1)C(=O)O	100168028	XQTBBQGCZVDYHQ-FUHWJXTLSA-N	474.513	3.095	30	40	JGEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1	102682019	PWKRKWCPNVUDQB-RTWAWAEBSA-N	471.561	3.375	30	40	JGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCC(=O)Nc2ccccc2F)c1	409405859	IKBQZFKHSUKQHH-FLBGIQCYSA-N	476.508	3.050	30	40	JGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(N)=O)cc3)C[C@H]1C)C2=O	524731058	IVIUMTWSVPRMIK-BGJPBQGDSA-N	456.882	3.375	30	40	JGEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	20395156	VLCWKRLMAWQNIY-QHCPKHFHSA-N	466.534	3.496	30	40	JGEB	
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)c1	58147190	IAODCZNGSGJOGJ-BYNJWEBRSA-N	455.518	3.386	30	40	JGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	102369041	JEIPCZWSTWQZMZ-ZHHPLPSFSA-N	450.535	3.228	30	40	JGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	108699825	ISXQVOGJKGMCOL-KZVLXBEFSA-N	490.581	3.372	30	40	JGEB	
CCCCNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1	8882822	SHZKILFFHMWAOI-LPYMAVHISA-N	480.568	3.278	30	40	JGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9234231	CVJJZPRJSCDZDO-NXLSWJSLSA-N	498.551	3.377	30	40	JGEB	
N#Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)sc2c1CCCCC2	9315679	FCKNRCDIOVRZKI-GOSISDBHSA-N	465.575	3.462	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	17123499	DKPYXWPMSVIVOR-JOCHJYFZSA-N	454.498	3.135	30	40	JGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	20029383	OBCZMUJVQIWVHR-DEOSSOPVSA-N	477.605	3.476	30	40	JGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310289	QIAJWGIUDMMKJZ-HSZRJFAPSA-N	466.534	3.496	30	40	JGEB	
Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(F)F)s/c2=C(/C#N)C(=O)NC(C)C)c(C)c1	33778039	RHDBGTMNNHOFQQ-AMKMWETESA-N	483.540	3.145	30	40	JGEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312406	ZTLQHPKOPDAJSI-UGJKGHESSA-N	450.969	3.329	30	40	JGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102509132	ADCJADKWARKSRH-SBXHHDGASA-N	480.561	3.238	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102728454	GLMPUTPMGIGVOX-MOBKVPTQSA-N	485.533	3.488	30	40	JGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	138515826	XJDWAWHFTQNWGF-YHJVDBJQSA-N	459.564	3.302	30	40	JGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N	409403731	AXVHWWXBRKVKFT-WWLNLUSPSA-N	472.457	3.195	30	40	JGEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)cc2)C1	13592314	JUSATBXHHLBKAL-DJQLGGTQSA-N	468.575	3.451	30	40	JGEB	
C#CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20196475	BYHHSXIGPPGZGW-YDZHTSKRSA-N	480.302	3.453	30	40	JGEB	
C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1	28787811	FRTLWJJUXACQQE-UHFFFAOYSA-N	452.602	3.284	30	40	JGEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1	36321450	CQDLWTGQUFUJSZ-UHFFFAOYSA-N	472.636	3.177	30	40	JGEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1	102169099	NCIRIVLBJRZGRT-IUKMQXEJSA-N	494.588	3.489	30	40	JGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc12	118931523	DDBPULUXGKNJDE-UQMCHSIZSA-N	494.617	3.456	30	40	JGEB	
CCOc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)N1CCOCC1	409020563	QPWDKRGDCAARJN-RCCKNPSSSA-N	467.547	3.215	30	40	JGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	8816706	VZUNADNGIKXMDR-HSZRJFAPSA-N	466.509	3.301	30	40	JGEB	
C[C@@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1	9666851	PKNUFFYGYMRXEF-KRWDZBQOSA-N	469.592	3.018	30	40	JGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCCN(CC(=O)NC(C)(C)C)CC1	22792095	NWEXPTFJXGEIEE-KRWDZBQOSA-N	459.660	3.138	30	40	JGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1	33834330	QUHPXANAAXFIJS-UPKQVVFYSA-N	471.550	3.278	30	40	JGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	34092357	SWFOVHMSLSXJMD-CFSSXQINSA-N	457.523	3.270	30	40	JGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	102533649	RRUAODDKPHGHRF-ZHHPLPSFSA-N	468.550	3.476	30	40	JGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	103622651	AFYZOVZYJVVPEL-JBCNATCCSA-N	471.506	3.179	30	40	JGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1C	103976423	QOSTWRMUXJMSPB-JBCNATCCSA-N	454.523	3.004	30	40	JGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(O)c(OC)c2)C1=O	409090273	LWAQFPUIOLUIBX-WQLSENKSSA-N	456.314	3.121	30	40	JGEB	
O=C(COc1ccc(/C=N\c2cccc(I)c2)cc1)N1CCOCC1	409221488	QZHDBYJLOWKOSX-BKUYFWCQSA-N	450.276	3.279	30	40	JGEB