smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC	863477	WXYIVUXVHOAUKL-QLXKLKPCSA-N	493.556	4.256	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1	1004089	AJNCCQJUUNPKLP-UHFFFAOYSA-N	479.396	4.138	30	40	JIEB	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2066866	GHBLXZSCAKDKOL-OAQYLSRUSA-N	456.495	4.271	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	9334053	BOBKWELIDPSVDG-RUZDIDTESA-N	496.604	4.274	30	40	JIEB	biogenic
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1	9404146	ZGOHQUUHXMFQQK-UHFFFAOYSA-N	488.631	4.419	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	15838105	KXUZMVOQQJCOAL-XMMPIXPASA-N	494.975	4.279	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OC)c2)cc1	17138146	WHDCDTIKZVGXJP-IBGZPJMESA-N	452.488	4.039	30	40	JIEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCCn1ccnc1	102880794	NAMIJQPNMVCZFG-AYWGPLOBSA-N	457.486	4.150	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)cc2)cc1	102929624	GLWJMKRDBQNRAW-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
COc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1	108025464	JQOGPSVKEIXGJG-UHFFFAOYSA-N	472.541	4.414	30	40	JIEB	
CCOc1cc([C@@H]2NC(=S)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408732141	SRWKGHBKPNTIBU-QFIPXVFZSA-N	455.536	4.297	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O	409007128	OCTHBFLHZBYKPZ-UYRXBGFRSA-N	467.543	4.182	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	409356447	GTVHHQGDPKCTPO-XMMPIXPASA-N	491.661	4.351	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc(F)c1	409402020	CRZZBOPXFNQKQU-CVKIWWORSA-N	460.505	4.283	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)cc1	1531245180	QWMUZUJYUHPFML-CAUYNWHBSA-N	486.366	4.324	30	40	JIEB	
COc1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1	933971	QYUFVRZIOQYBKK-UHFFFAOYSA-N	471.542	4.457	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1	13163766	VDTFWLJUANDOJV-HSZRJFAPSA-N	497.667	4.256	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)nnc1-c1ccncc1	14108980	GHJUGXOIALYGQQ-UHFFFAOYSA-N	459.579	4.368	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	16779316	UBQFFPHOBAKHKX-OAQYLSRUSA-N	477.586	4.267	30	40	JIEB	
O=C1CCCC2=C1[C@@H](c1cc(Br)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2	18195676	HRUZDRZUSIGSOG-GOSISDBHSA-N	452.308	4.198	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33568968	UIKTWVYBJHFKBD-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)C(C)C)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-]	57878091	IBZMYYKLGNDRSF-NRFANRHFSA-N	451.479	4.241	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1Cl	59139935	AECVRGZNMHSQMD-UHFFFAOYSA-N	470.978	4.255	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	59399038	OUUSXYANPRVDBJ-FYJGNVAPSA-N	456.436	4.025	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2nc(N3CCCCC3)sc2c1=O	65320118	RAZSJTAHXWUGRA-UHFFFAOYSA-N	469.636	4.377	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1	100302490	AEQRFIBCXXEWNK-VECRRZKGSA-N	477.358	4.415	30	40	JIEB	
CN(/N=C/c1ccccc1[N+](=O)[O-])C(c1ccccc1[N+](=O)[O-])N(C)/N=C/c1ccccc1[N+](=O)[O-]	100375101	LLMRAEGWKAYSSZ-FEZYOMQXSA-N	491.464	4.342	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	101028706	TVHFCERYUOADKA-VAMGGRTRSA-N	450.878	4.029	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1	102889202	PRVFZHWYSJCNMJ-AYWGPLOBSA-N	451.567	4.024	30	40	JIEB	
C#CCOc1c(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(Br)cc1OC	408810958	KDVWNYKAKRMNGZ-WQRHYEAKSA-N	473.348	4.370	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C(=O)NC1=S	408903709	XAKYTKVEXFPISI-GZTJUZNOSA-N	471.376	4.149	30	40	JIEB	
CCOc1cc(/C=N/c2ccc(CC)cc2)cc(I)c1OCC(=O)O	409214707	XUMOXDJRWBBKKP-SRZZPIQSSA-N	453.276	4.466	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OC)c1	409314417	GBLOMLMQNMKMBU-UHFFFAOYSA-N	469.339	4.295	30	40	JIEB	
CC(C)/C(=C(\O)N=C(C[C](O)[C@@H](N)Cc1ccccc1)Cc1ccccc1)N1CCCNC1=O	1560407604	WHIRHOQPHZEHBW-LEYYKOEGSA-N	463.602	4.333	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	726546	OGXSYZFQLQOMNB-QHCPKHFHSA-N	463.530	4.424	30	40	JIEB	
CCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2260913	AIWBLHSSFHGDKH-NRFANRHFSA-N	481.496	4.171	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	2740061	GYVCKQZDDDXQMS-FQEVSTJZSA-N	464.356	4.387	30	40	JIEB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc4ccccc34)cc2)nc(OC)n1	9010244	ZUOGPERRXCJTJM-PFONDFGASA-N	490.541	4.256	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1	10187193	LPBDZWDDPILMOM-SMDDNHRTSA-N	470.041	4.251	30	40	JIEB	
CC[C@H](Sc1nc(O)c(C#N)c(-c2ccc(N(C)C)cc2)n1)C(=O)Nc1nnc(C(C)C)s1	15931329	WPNTYTPWYWPMHB-INIZCTEOSA-N	483.623	4.271	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1	20310741	WXLFZNDPBTUYDB-DEOSSOPVSA-N	466.578	4.410	30	40	JIEB	
C[C@@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(C#N)c(Cl)c1	32774489	YFVYPWPBANNAFN-GFCCVEGCSA-N	450.911	4.165	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	35982642	ZDOPVNRYJKCAEL-GKVQKNEHSA-N	457.533	4.004	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Br)cc2)s1	101069987	QCFSUDASMXLXEX-SXWSKBOKSA-N	462.350	4.297	30	40	JIEB	
C=CCN(C(=S)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O	101211484	YJOUNYVYXYANFY-QFIPXVFZSA-N	467.591	4.391	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102567610	RKBSOCISCZGNKL-RQBWANKVSA-N	461.543	4.359	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)c1	102865857	MZWIANJCJYBEII-AYWGPLOBSA-N	457.486	4.150	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1	409302086	CYJVUEVVCDDYJW-UHFFFAOYSA-N	496.273	4.006	30	40	JIEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc1	1081801569	SOXJPDUDLJZZHC-AGKWGAAGSA-N	458.470	4.308	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1	4764532	SQXGPCUEEPWHLF-PNDGYVOYSA-N	467.562	4.184	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1Br	4767260	PAFKIEFUDMSJCT-LLSQANQASA-N	476.367	4.014	30	40	JIEB	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1ccccc1OCc1ccccc1	8872328	SROSFLBPHDJMLL-TURZUDJPSA-N	481.560	4.477	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C	9370769	FMPMAKJVLSQQKS-GOSISDBHSA-N	466.490	4.469	30	40	JIEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1	9429570	UMXODSNYIRNPPF-NRFANRHFSA-N	454.486	4.340	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc[nH]2)c1	9633094	NYLUBIITWWIMOC-UHFFFAOYSA-N	458.923	4.089	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1	9846324	QTQFDZRMNKQRPC-FGGSVNHKSA-N	459.955	4.415	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c([N+](=O)[O-])c1	12561285	IIZNFKUNWAAHRN-OEAKJJBVSA-N	490.973	4.219	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3OCC)[nH]2)c(C#N)c1C	14162046	VPZWQLYZQBSFQL-UHFFFAOYSA-N	471.564	4.020	30	40	JIEB	
Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12	22997904	WJXGABYGGORJTG-UHFFFAOYSA-N	454.983	4.499	30	40	JIEB	
C=CCn1c(Cc2csc(NC(=O)c3cc(Cl)c(OCC)c(OC)c3)n2)n[nH]c1=S	26042788	NPIRFKAGADVGAE-UHFFFAOYSA-N	465.988	4.487	30	40	JIEB	
C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc3c(c2)OCCCO3)c1=O	28539080	RMTCZUYMMASBAV-UHFFFAOYSA-N	482.562	4.039	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635061	GXTFUULHVLVVRF-GSXJYVHKSA-N	489.833	4.491	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc(OCC)c1O	59678624	GPIVTHXDLVGXEU-GZTJUZNOSA-N	485.334	4.257	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	72191534	GXMWKYQICCAQSN-NRFANRHFSA-N	493.589	4.020	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1	101100178	QHBMFMXVYLKODM-SELCWUDQSA-N	450.292	4.174	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)nc1C	102733616	IMCZPPSKZJDOJD-SELCWUDQSA-N	466.515	4.464	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	102799917	LWRCRXSCUHSRLR-HVESIFNPSA-N	450.716	4.171	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102861914	ZZHAQHMUYQMHPF-AYWGPLOBSA-N	468.981	4.046	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1	102877279	AWQRTWQOBGPQPT-YDJIHCHBSA-N	466.515	4.109	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	102926208	UMRZHYZVPUFBNC-ZHHPLPSFSA-N	481.549	4.065	30	40	JIEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCCN2CCCC2=O)C1=O)Nc1cccc(Cl)c1	102931076	WUEBOKMKBOZUOH-PZHAEXOUSA-N	485.009	4.313	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccccc1Br	408590039	NXYJLEAFHHJESE-KEWMMQSOSA-N	452.352	4.388	30	40	JIEB	
O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2ccc(Cl)cc2)NC1=O	408748274	BDRQZPOMZJCVEV-VIZOYTHASA-N	467.728	4.458	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])c(OC)cc2OC)S/C1=N/c1ccccc1	408929350	WXMAZLNDCWYAKU-GSSCTWANSA-N	457.508	4.253	30	40	JIEB	
Cc1ccc(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)cc1C	408960778	IWDUYLDGFYUMCT-NLIPKUAKSA-N	488.613	4.351	30	40	JIEB	
COc1ccccc1N1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S	409167416	JYVPQIOGUKZUIW-HYARGMPZSA-N	492.560	4.401	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc2c(c1)OCO2	409364893	WKSGCRDRTBRAQY-UHFFFAOYSA-N	485.496	4.029	30	40	JIEB	
CCc1nc2scc(-c3ccc(OC)cc3)c2c(=O)n1NC=C1C(=O)CC(C)(C)CC1=O	3285394	UBQDMSKNEJBDMJ-UHFFFAOYSA-N	451.548	4.082	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	8737995	HGTNDHLLHMTTOV-QFIPXVFZSA-N	494.500	4.190	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	9065886	HQKFCWREYBNEGV-HSZRJFAPSA-N	484.980	4.039	30	40	JIEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9209705	KFUQJOXHJHJJNP-WGPBWIAQSA-N	497.599	4.375	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)n(-c2ccccc2)c1C	10309967	DCYIHBFUFNUWRK-UHFFFAOYSA-N	480.524	4.031	30	40	JIEB	
COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1	10744063	SOEJFRFSOFNAJL-UHFFFAOYSA-N	461.522	4.082	30	40	JIEB	
CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3n2CCC#N)sc2c1CCC2	12529483	NDSRYVYHMSBNAZ-UHFFFAOYSA-N	454.577	4.408	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	12824692	UTELCUZHXPQQNB-MJGOQNOKSA-N	482.631	4.153	30	40	JIEB	
Cc1ccccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	14121081	VYVHCHMGDSCRBX-UHFFFAOYSA-N	453.593	4.245	30	40	JIEB	
C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1OC	16735198	YMOGUNCXNUFWMX-LCJXIQSFSA-N	451.935	4.096	30	40	JIEB	
Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)n1	18063636	KSLMTWWOBNEDBY-UHFFFAOYSA-N	482.997	4.217	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	20265679	XGYXYCAQNDFOJM-RUZDIDTESA-N	494.588	4.167	30	40	JIEB	
Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nc3ccccc3c2=O)nc1	49669429	KLOICOCQHYQPKM-UHFFFAOYSA-N	461.934	4.345	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	102696051	JHUNWJOGIWINBY-YDJIHCHBSA-N	454.866	4.280	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	102718270	YCULYUZSPUFEPZ-NPJIAGGLSA-N	492.616	4.137	30	40	JIEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1C	102873540	STGNNQBNRQPAAC-PGVNHDJNSA-N	479.920	4.088	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	107833732	MDTCWDVOPGUOMV-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409320870	CRVZYBFNUGIUPB-NSHDSACASA-N	473.283	4.192	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(F)c1	409355787	DVZOFFXXJYIWAD-UHFFFAOYSA-N	453.857	4.364	30	40	JIEB	
Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	2343406	HIPOZVCITRRXTH-HSZRJFAPSA-N	460.452	4.305	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)nnc12	3365309	UFLKPAKQXURMNF-UHFFFAOYSA-N	475.496	4.186	30	40	JIEB	
CCC(=O)O[C@]1(C(=O)SC)[C@H](C)C[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@@]21C	4214447	DRXCUKXWTNOXTD-CENSZEJFSA-N	482.589	4.133	30	40	JIEB	biogenic,in-man
CC(C)NC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21	6010659	XMQOQTJJOHATDH-UHFFFAOYSA-N	460.555	4.123	30	40	JIEB	
C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1	9127213	VWBAWMDNOXHZDQ-HZPDHXFCSA-N	461.035	4.367	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)s1	9176479	WZTZOPKEVNGHPV-KRWDZBQOSA-N	478.412	4.052	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1	9223179	LLZJXFURUATJCE-VOIUYBSRSA-N	456.498	4.192	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	9357630	BGRDULFUQAJLCI-NPJIAGGLSA-N	480.605	4.494	30	40	JIEB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2-c2ccccc2)cc1	9615015	CPGIXSFEKCTCJW-UHFFFAOYSA-N	497.580	4.095	30	40	JIEB	
Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccco1	17995160	DVZRMSGKLFQKGV-BHIFYINESA-N	459.527	4.451	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccnc2)cc1Cl	20150128	OVTMHYJZCLXLQU-QFIPXVFZSA-N	471.985	4.444	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1C	20418444	UVPRNARJLPBWIH-MQVPCNEGSA-N	489.568	4.230	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)N(CCC(C)C)c1ccccc12	20676997	JSPVHOZLTYFXIZ-JYRCXFKTSA-N	490.556	4.075	30	40	JIEB	
CSc1ncc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1-c1ccc(F)cc1	24841193	SZBSZXGLWURJCI-UHFFFAOYSA-N	466.538	4.454	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1	27020903	OTIPFBMDQUULEN-QHCPKHFHSA-N	465.546	4.370	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1	32604213	NHLMTUOPYFTPIV-UHFFFAOYSA-N	474.970	4.445	30	40	JIEB	
C=CCn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccc(Cl)cc2c1=O	32869415	SUJYHBOZQZASOV-UHFFFAOYSA-N	485.009	4.193	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	49851207	YLGZIVFTZIXXIM-IWISXKLLSA-N	485.665	4.103	30	40	JIEB	
N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(Cc2ccccc2)CC1	54061549	OSSYYBHSGMBOPJ-UHFFFAOYSA-N	453.340	4.210	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F	102647106	LTXQFLNFEXDJSW-IYGWJSLMSA-N	466.553	4.303	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	104215824	ZWRSTWYJXQZZGD-HOGKFDNTSA-N	481.936	4.066	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	169682499	RFJWHYIMVCMRNC-WSUZCMKOSA-N	475.501	4.104	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	170412014	DRNXONDKYKCNIK-JOCHJYFZSA-N	484.505	4.005	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	253533348	INPMONBEAXDEKQ-OZFLFZAISA-N	498.664	4.302	30	40	JIEB	biogenic
C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OCC	408631755	GEOYPWYEAGUWPW-NHDPSOOVSA-N	482.514	4.382	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OCC#N)cc1Br	408790412	WAENMUYVAODPIL-HXUWFJFHSA-N	495.329	4.101	30	40	JIEB	
C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409036311	QXXUNHMEQZQOKE-KDSDTBODSA-N	497.620	4.247	30	40	JIEB	
CC(=O)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409404426	LGWGDEAUSQCRIC-UHFFFAOYSA-N	462.849	4.433	30	40	JIEB	
Cc1ccc(NC(=O)COc2ccc3ccccc3c2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409408019	ONOUSHLWZVRBEP-LQBPYSJUSA-N	479.536	4.307	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1	9292602	NVPZWFWRNFXONL-WAIKUNEKSA-N	461.493	4.014	30	40	JIEB	
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OCC	9487206	ILDLQFDOYSHWNW-UHFFFAOYSA-N	484.622	4.195	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n(-c2ccccc2)c1C	10377310	MGSWVAZYORFUKK-UHFFFAOYSA-N	480.565	4.095	30	40	JIEB	
COCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1ccccc1	12890699	SKDNUTYBRVSJTL-UHFFFAOYSA-N	490.589	4.254	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	15837098	WTHPMRUPNWPKMT-GKVSMKOHSA-N	469.541	4.250	30	40	JIEB	
COC(=O)c1ccc(CSc2nnc(/N=C(\O)c3cc(=O)[nH]c4ccccc34)s2)cc1	16043842	OOJIJXSPXOJGCP-UHFFFAOYSA-N	452.517	4.095	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	19881738	ZTHBBOGHXDITQU-HFJWLAOPSA-N	495.547	4.394	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OC)c(OC)c1	20133077	XLCFZFHOEFEOFX-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
C=CCOC(=O)C1=C(C)N[C@H]2S/C(=C/c3ccc(OC)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1	27016723	KKRWDYDFFDQBQM-MWYHWMJOSA-N	478.570	4.251	30	40	JIEB	
CCCCCCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S	95927182	ORPJZYLAVOMZMW-CYVLTUHYSA-N	486.663	4.011	30	40	JIEB	
COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccccc1Cl	100387448	ORYFZRPEIWTRLT-DZYGWIKOSA-N	462.933	4.315	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102881690	MZGNTDBPBRWXSF-NHFXJNLRSA-N	466.515	4.185	30	40	JIEB	
CC1=C(C)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	118936367	HBFRBCZKKTVLPR-UKUAEWSNSA-N	454.607	4.381	30	40	JIEB	
Cc1oc(/N=C/c2cc(I)c(O)c(I)c2)c(C#N)c1C	408918655	NHEAPJCMFBYSAI-NGYBGAFCSA-N	492.054	4.434	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C	409321500	GTYPWABHGTYDDQ-UHFFFAOYSA-N	469.383	4.139	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC	409403850	NFQLFSGXVXWDEU-UHFFFAOYSA-N	471.513	4.286	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OC)c1OC	1012776	UCXGXBVVPOCUAL-MOSHPQCFSA-N	452.532	4.416	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2c(Sc3ccc(Cl)cc3)nc3ccccn3c2=O)cc1	2290025	SDZHGHBHURWACF-ZVHZXABRSA-N	484.990	4.120	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4763944	YJPKBJSWWPWJMR-VSUDMRMVSA-N	467.562	4.184	30	40	JIEB	
CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1	8443451	VBNVTPVWGQZFMX-QGZVFWFLSA-N	455.349	4.305	30	40	JIEB	biogenic,in-vitro
CCCCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OC	8833828	OHEVWUIETJPJHX-FQEVSTJZSA-N	467.566	4.232	30	40	JIEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)s3)S2)c1	8984517	QSMWFOOUNFLHOB-QCXKMSLLSA-N	450.973	4.141	30	40	JIEB	
N#CCSc1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	9508438	WONGTNMDBSPKNL-UHFFFAOYSA-N	487.537	4.014	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCC3	9509288	GZMXMZLPWRBFOO-NSHDSACASA-N	474.539	4.299	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(I)c1O	12463598	SXMMYCKIUBZFPI-XNTDXEJSSA-N	466.300	4.287	30	40	JIEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12878263	JNVAHMSLSQXLSL-BWFHJQGJSA-N	472.626	4.148	30	40	JIEB	
COc1c(Br)cc(Br)cc1/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2	12929759	IDWVMBSZOWGPBP-DUXPYHPUSA-N	467.113	4.447	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2	14162382	JHAWPHSOPRYIJG-LOKFHWFJSA-N	480.536	4.001	30	40	JIEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O	14558526	SAMXBYLRDCRTCV-PSENDNTCSA-N	475.969	4.450	30	40	JIEB	biogenic,in-vitro
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2	32943394	SYMQILMQLLIYSJ-OAHLLOKOSA-N	470.526	4.073	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2scc(C3CC3)c2c1=O	32945291	NHKXLEMJUUXWRG-UHFFFAOYSA-N	457.577	4.269	30	40	JIEB	
Cn1/c(=N/N=C\C2=C(N3CCOCC3)/C(=C\c3cccc([N+](=O)[O-])c3)CC2)sc2ccccc21	34846802	NFIPSXQKVBCELC-QGIJQMHKSA-N	475.574	4.498	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)O	59106048	UBCOBTFRHTWTJQ-CXUHLZMHSA-N	495.326	4.342	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	97944933	BNBLYFNROCCDNX-YZSQISJMSA-N	461.543	4.311	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2C)cc1	100112173	KHKQCIFWWRTALX-HBAVYMRRSA-N	497.907	4.231	30	40	JIEB	
CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1	100914893	GOAUCJXLGFBQOU-XPWALMASSA-N	474.513	4.083	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102872129	YWABCPCIKAKSQJ-NXLSWJSLSA-N	459.546	4.492	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O	1531276751	YBDPGBCFZZSXHM-UFFVCSGVSA-N	465.145	4.462	30	40	JIEB	
COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C#N)S(=O)(=O)c2ccccc2)cc1	3377176	NOIFECRSZHFPBL-UHFFFAOYSA-N	455.923	4.054	30	40	JIEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1	8818473	UYAUENFBTMLFKO-LQKURTRISA-N	484.585	4.256	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2cc(Cl)ccc2c1=O	9085372	GVUZIAYJZRCIAD-ZDUSSCGKSA-N	456.955	4.314	30	40	JIEB	
C=CCNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccc(OCC)cc1	9507570	DBFSRYIZULYCAJ-UHFFFAOYSA-N	473.396	4.490	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c(C)c1	10211760	SYXDIXJVWHYOEP-IBGZPJMESA-N	491.569	4.468	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	15413805	OSFXLZKCNVWSJG-QFIPXVFZSA-N	478.457	4.026	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1	15920298	RLIVGPXWRWJSRQ-XMMPIXPASA-N	493.512	4.135	30	40	JIEB	
CC[C@@H](Sc1nc(O)c(C#N)c(-c2ccc(N(C)C)cc2)n1)C(=O)Nc1nnc(C(C)C)s1	15931327	WPNTYTPWYWPMHB-MRXNPFEDSA-N	483.623	4.271	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cc(OC)ccc2OC)cc1	20229502	LQXNHKCFDALJBW-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506542	VLGJAYXLCRBPOW-CWEVOKTGSA-N	488.475	4.372	30	40	JIEB	
Cc1cccc(-n2c(C)cc(/C=c3\s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc4ccco4)c3=O)c2C)c1	33376188	JGXNDTXKJAVIOT-KLPDLMIESA-N	499.636	4.385	30	40	JIEB	
CC(C)C(=O)C1=C(O)C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@@H]1c1cccc(C(F)(F)F)c1	58312269	KSFKDDZBDGHYTC-GOSISDBHSA-N	467.465	4.234	30	40	JIEB	
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCc2c(sc(N)c2C#N)C1	62728172	OOFFBMHKIPPOFG-UHFFFAOYSA-N	480.615	4.412	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1	101219155	VENFCMTVWUDBOB-LRJXLTTPSA-N	479.583	4.217	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl	102934986	QJQQUDXOKFAWGR-MRJHHRETSA-N	460.933	4.251	30	40	JIEB	
C=CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1OC	408634720	WVJKHCXOAKKOKT-JMIUGGIZSA-N	469.519	4.280	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br	408849403	WMYXCPLHUSBMTN-CXUHLZMHSA-N	487.737	4.398	30	40	JIEB	
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409080948	OQKQYINZUQKHPT-UDWIEESQSA-N	467.503	4.017	30	40	JIEB	
CCCn1c(S[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)nc2sc3c(c2c1=O)CCC3	589715717	DQEDYRJDYKYZKG-GOSISDBHSA-N	450.589	4.126	30	40	JIEB	
N#Cc1c(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2	1441820	CELBBFHWKMUGCM-QFIPXVFZSA-N	495.601	4.392	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2727278	AEVPSSRYMXFQQP-ZHRRBRCNSA-N	468.531	4.208	30	40	JIEB	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1	8427506	DYTXLTSLPYOMHD-DPNNOFEESA-N	496.575	4.400	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	8834173	KSJZRPJGLFEDMN-XPJCEGBQSA-N	454.982	4.257	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC	9259446	ALRJXGCASXVVMD-HYARGMPZSA-N	464.543	4.389	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1	9380660	BZSVCJIWLCTBTP-FQEVSTJZSA-N	466.335	4.314	30	40	JIEB	
CSc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12	10187267	SSGKHCHHCQPHCS-UHFFFAOYSA-N	485.616	4.089	30	40	JIEB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)C)C3)cc1	11667703	ALOSPXWTOKBYOT-UHFFFAOYSA-N	488.679	4.449	30	40	JIEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1	12421286	UBUNAVXJGQOFRX-QGZVFWFLSA-N	466.563	4.255	30	40	JIEB	
COc1cc([C@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC	18116678	OQCHPAVBJINFNY-QFIPXVFZSA-N	463.534	4.022	30	40	JIEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	20444906	RLGIUQRNVNCZEX-XUDGMRMMSA-N	497.686	4.157	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635144	SHZAUBNSWCPJAX-WFJJUKAGSA-N	471.442	4.021	30	40	JIEB	
Cc1cc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C(C)C)c2)ccc1N1CCCC1	32810193	CRUYRLDPGMZFAN-UHFFFAOYSA-N	498.583	4.458	30	40	JIEB	
COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1OC	33317843	NNSFSACWDQPBBI-UHFFFAOYSA-N	474.586	4.260	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1	102858023	LYNTXHIZRDKROV-KZVIGXRYSA-N	468.981	4.427	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	225999765	RAXCYWYPXAKTHZ-UHFFFAOYSA-N	473.598	4.422	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC	408805687	BRYOFIMRJKDZSM-CXUHLZMHSA-N	459.285	4.071	30	40	JIEB	
C[C@@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O	409278422	DYLDXFQEGOJXAW-OAHLLOKOSA-N	464.478	4.087	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1OC	409311248	YYOIWGBEHMXGGX-MRXNPFEDSA-N	499.409	4.400	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1	1460859	OJCJFXYMQCHQGH-PNDGYVOYSA-N	467.562	4.184	30	40	JIEB	
CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	1898553	CMPGUOYSEZWJJT-RWPZCVJISA-N	460.538	4.160	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	2727167	XPDIMBXQCDBYTG-OSPHWJPCSA-N	481.570	4.418	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	2768503	HOXLLYVEHRRDRF-HSZRJFAPSA-N	493.556	4.383	30	40	JIEB	
O=S(=O)(NC[C@H](Sc1nncn1/N=C/c1ccco1)c1ccccc1)c1ccc(Cl)cc1	3227105	VRRRMWBHILWWGV-AFEQLLIESA-N	487.994	4.219	30	40	JIEB	
CSCC[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O	3282000	NTWOYZULTFBLNB-SCLBCKFNSA-N	453.589	4.101	30	40	JIEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	9019482	URXZPKASVXTEHG-SIKLNZKXSA-N	458.562	4.274	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2scc(C3CC3)c2c1=O	9634777	LKKFLQDDSDEJAN-LBPRGKRZSA-N	455.561	4.369	30	40	JIEB	
C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1	9635178	LZNJJNKUFRGDMC-UHFFFAOYSA-N	467.938	4.100	30	40	JIEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	12564602	UEXUIZLSPLZJLN-MFKUBSTISA-N	491.529	4.077	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	13548770	BFJIZRPHXBMIKB-NRFANRHFSA-N	495.557	4.434	30	40	JIEB	
CCOc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)nc2C#N)cc1	15227199	PPOUIZADNUDLRD-ZXMBATIKSA-N	456.549	4.069	30	40	JIEB	
O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1cc(Br)c(N2CCOCC2)o1	59678591	JONFXSKIMQBQBH-GDNBJRDFSA-N	468.760	4.424	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	101287917	DIRKIOAGGUMXOM-SBXHHDGASA-N	486.524	4.286	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102368860	RHXGWCMPDVYJHL-LFVOPCPISA-N	480.502	4.168	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102885813	QFNYVJSQLFWWRX-FYPOKDMHSA-N	487.556	4.117	30	40	JIEB	
COc1cc(/C=N/N=C2/C[C@@H]3CC[C@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	105534576	NIBRQWLUQHXOSY-AVJDFDKTSA-N	455.599	4.331	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1)[C@@H]1C[C@H]31	222314016	QMMUBINOZXWFCU-IVVZWGGTSA-N	482.290	4.004	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702924	VRXAIAQBIQJKDQ-JOCHJYFZSA-N	484.505	4.093	30	40	JIEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N	408769336	RJZPNCGOMHWFMA-LPYMAVHISA-N	467.481	4.121	30	40	JIEB	
N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)o1	409198348	DJIGLLWLHWTLIF-WSDLNYQXSA-N	487.493	4.264	30	40	JIEB	
CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409290222	KOCNHNNEKRCMFS-UHFFFAOYSA-N	485.382	4.330	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(F)cc1	409408557	YKXKYSPIXPBDRR-CVKIWWORSA-N	460.505	4.283	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384739	LZJIEWULINRBSH-DCMOEJRUSA-N	486.484	4.184	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCOC)ccc1O	6498892	OKIJZRKGHJNEEZ-HSZRJFAPSA-N	469.534	4.193	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2OC(F)F)c([N+](=O)[O-])c1	9097213	YXNFEILBQVBZPO-ZMOGYAJESA-N	492.460	4.452	30	40	JIEB	
Cc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	13546501	OGZZIHWMWRGRED-NDENLUEZSA-N	487.006	4.287	30	40	JIEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C(C)C)cc2)c(=O)n1-c1ccccc1	16676489	MZFUYEAYDQPDAL-LBHQOOBVSA-N	495.604	4.173	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C	20461396	XVFXAFOTXYSLDF-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	24991133	UAHSIXKAGMIULK-RBBKRZOGSA-N	496.658	4.455	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1	27987960	IFDZRSGTXHITPA-QFIPXVFZSA-N	468.506	4.163	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32505962	BKAWHESQCWEWFD-OMMKALBJSA-N	464.653	4.437	30	40	JIEB	
COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1COc1cccc2cccnc12	32573568	CRLFEPKRSOGAQW-DICXZTSXSA-N	465.506	4.274	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	33774898	ZPGIEKONTDXIEL-JDNRESRGSA-N	455.551	4.040	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(Br)ccc21	100874320	HLYRBDDKYYFECT-LNVKXUELSA-N	470.348	4.046	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1	102499730	POGINOJVGALLOB-AYWGPLOBSA-N	453.535	4.194	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102886274	SXVDPBJOOHNGFN-NPJIAGGLSA-N	496.604	4.112	30	40	JIEB	
Cc1cccc(OCCCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	103027044	HPWHFFUZEANKQI-ANEHGGCBSA-N	475.636	4.056	30	40	JIEB	
C#CCOc1c(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc(Br)cc1OC	409205575	DDANAMGFLMNVPV-LICLKQGHSA-N	477.405	4.425	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C	409348511	PNOQLRUXROSMRL-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409353844	SPPZCBJWLNMHLT-UHFFFAOYSA-N	486.484	4.209	30	40	JIEB	
C/C(=N\OCC(=O)Nn1c(COc2c(C)cccc2C)nc2ccccc2c1=O)c1cccs1	716038	SDXHLLRNJPOXQE-MTDXEUNCSA-N	476.558	4.165	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1	872727	MMSLPDOQAGBQDY-WXTAPIANSA-N	493.556	4.343	30	40	JIEB	
N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2278902	DAPLWZDYYCJREE-DEOSSOPVSA-N	494.574	4.062	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1	2768107	RACGHSICEIFOCC-FQEVSTJZSA-N	488.334	4.475	30	40	JIEB	
Cc1cccc(/C=N/N=C2\NC(=O)C(C)(C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1	3167775	VAOKLVUVSKXSLG-ZVHZXABRSA-N	473.620	4.392	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	9067342	WTJJCGQODZKVST-NXLSWJSLSA-N	450.579	4.322	30	40	JIEB	
CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)NC1=O	9090623	OOIGOEHJEQLVCA-CTJICSLTSA-N	472.375	4.093	30	40	JIEB	
CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9354867	WHTIKZYYSIQXTC-NRFANRHFSA-N	460.557	4.009	30	40	JIEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)cc1	9486425	FMJIYPHBNQVZIJ-MSXFZWOLSA-N	498.509	4.105	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(I)cc1	9850486	ODKBVPCDOPRGRX-JJXNMMKVSA-N	497.333	4.411	30	40	JIEB	
C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NN(c2ccccc2)C1=O	13943718	SRJPTLINWYYKJR-PTGBLXJZSA-N	485.496	4.243	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1[C@H]1COc2ccccc2O1	14759148	MPTQCDVZLCZFQP-QFBILLFUSA-N	466.563	4.488	30	40	JIEB	
CCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@@H](CC)S2)cc1	17185925	RLLLZYDWUOJFCA-BHSKHCGUSA-N	497.598	4.338	30	40	JIEB	
COc1ccccc1/C=N/Nc1nc(-c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cs1	17206618	NACATMVSSLVVMP-GXOQDCAFSA-N	486.619	4.063	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)n(Cc2ccco2)c1C	17308159	NVZINIMFHGTZSD-LJQANCHMSA-N	452.580	4.299	30	40	JIEB	
COc1cc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc(OC)c1	20558824	JXNZXXLTPQMRQO-BUVRLJJBSA-N	464.543	4.498	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccnc1	23230410	PSNNIACJJJYORV-XMMPIXPASA-N	465.594	4.487	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1	35164126	BLUMZRJWJYFERW-HSZRJFAPSA-N	487.468	4.499	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C	102175452	UUJCHOBLTYLOFL-SBXHHDGASA-N	495.576	4.311	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)s1	223563730	IKKAEZMRHFPHEX-UHFFFAOYSA-N	460.606	4.486	30	40	JIEB	
CN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)S/C1=N/c1ccc(N2CCOCC2)cc1	408929611	LPYAQFVKMCFWNL-YUBLGUFESA-N	457.559	4.235	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc1OCC	408992919	UZZDEOHITPYRAN-NHDPSOOVSA-N	499.545	4.444	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c([N+](=O)[O-])c1	409410143	ZKKQZJYRZYTDRK-HZVDNRATSA-N	469.856	4.107	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c(OC)c1	1531351488	UPIHYIAASYDYLJ-WOLHVBPDSA-N	499.365	4.474	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1	4764836	VGRIELWVEQPBKX-WHIIXXIBSA-N	457.954	4.439	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1F	9041432	MKZZJHPKEHFKBF-HOGKFDNTSA-N	466.509	4.344	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)cc2C1=O	9670744	YNPWGRUNSGQLCE-KRWDZBQOSA-N	454.482	4.320	30	40	JIEB	
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(Cl)c(O)c(OC)c1	33834242	JKOJYISGDMYYBG-FTHXJHGYSA-N	491.968	4.009	30	40	JIEB	
O=C(/C=C/c1cc(Br)ccc1OCc1ccccc1Cl)ON1C(=O)CCC1=O	97942983	MGGPHVQFJALKLC-BJMVGYQFSA-N	464.699	4.302	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102552425	QLSKAHNTQLPQAC-ZHHPLPSFSA-N	469.534	4.036	30	40	JIEB	
Cc1cc(=O)c(C(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)nn1-c1ccccc1F	105127449	UWNCGJPOFTVUPC-WNAAXNPUSA-N	450.539	4.204	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	408702365	AARFVOBPPMRVAI-CVJKAFSHSA-N	465.546	4.497	30	40	JIEB	
Brc1cc(/C=N\c2ccc(I)cc2)oc1N1CCOCC1	408820322	WUSGGGAOPCUZPE-ZDLGFXPLSA-N	461.097	4.234	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3F)nc(N3CCCC[C@@H]3C)[nH]2)ccc1O	408976896	UQNDLEVTLLOIFV-WBILBPDKSA-N	465.533	4.105	30	40	JIEB	
CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OC	409031673	HYKOOVGZGBKWJG-GEVRCRHISA-N	488.141	4.412	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OCC	409073876	UGJQGCJMGQLMNE-UYRXBGFRSA-N	486.977	4.451	30	40	JIEB	
Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)NC2=S)c(C)c1	409140293	RDIFPOKTHRWSOT-LPYMAVHISA-N	454.555	4.414	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C	409354230	ARJRPYLLVYGEGM-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl	409360492	QKTRMZRXUGCKCA-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
CN/C(=N\c1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	8396499	ZBTCQEFBFLRGQL-HNNXBMFYSA-N	499.761	4.217	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccccc2)nc1C	8742983	BFNDSSMLUWIPTL-SFHVURJKSA-N	464.499	4.030	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc21	9171463	DIUJIUUDNUCSOS-UHFFFAOYSA-N	450.944	4.087	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(OC)c1	9851426	GNYZDCQXNBHAOK-ZLWNKQBNSA-N	467.547	4.018	30	40	JIEB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CO/N=C/c1ccc(-n2cnnc2)cc1	12822525	BQBMYYCQPUBZCB-KKMKTNMSSA-N	475.530	4.162	30	40	JIEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2C#N)C1	14240890	JKRBENPJAHMHAN-CBZJRKILSA-N	490.629	4.493	30	40	JIEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219323	NETVDYFOBYVRNJ-XMMPIXPASA-N	464.562	4.111	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(OC)c(CN3CCOCC3)c2)cc(Br)c1O	25562719	KYVZNYVEZMLBFD-GQCTYLIASA-N	476.367	4.290	30	40	JIEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCn1ccnc1	97969676	IJSPZYHHOSGQSJ-HSZRJFAPSA-N	457.486	4.307	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1	100212284	MRRYNVGRUUFTDE-IKPAITLHSA-N	482.584	4.106	30	40	JIEB	
COC(=O)c1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1N1CCOCC1	102413390	XTUZHEVWOCQZNJ-SSDVNMTOSA-N	498.171	4.291	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1	102695945	GXTADTJWOIRDSQ-AYWGPLOBSA-N	450.579	4.284	30	40	JIEB	
N#Cc1c(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCCCC2	113480863	XSJSPIMEZISOCO-HZPDHXFCSA-N	498.699	4.126	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(I)c1	408794970	KRVOSHUBJBRGKJ-GOSISDBHSA-N	487.293	4.041	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)O	409065255	ILOQJTYJRPRQRP-UHFFFAOYSA-N	452.503	4.405	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OC)c1O	409106529	NUWCJZWTAXZZNZ-DEDYPNTBSA-N	468.531	4.203	30	40	JIEB	
C#CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC	409118065	OSFCEHMGUOIGSF-HXUWFJFHSA-N	467.905	4.426	30	40	JIEB	
CCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O	409164685	MBIIWWIJKFPERB-RZZGQMAMSA-N	465.575	4.182	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OC)c2ccccc12	409285753	XCZOZNXJQVHHEF-UHFFFAOYSA-N	481.350	4.040	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1O	2771519	GNCGGDOGSUAORD-UHFFFAOYSA-N	466.271	4.133	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(F)c2)nc1C	9007912	GLUPNUZBDUBGSS-IBGZPJMESA-N	496.516	4.477	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc21	9167142	HLHZZSWDMGTHSG-UHFFFAOYSA-N	471.579	4.020	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccc(OC)c2OC)C1=O	9730796	BVCWWEHZCRLFAV-ATVHPVEESA-N	456.476	4.156	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	12468593	OSFWQVSVWAXTBR-QFIPXVFZSA-N	476.485	4.341	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)n(C2CCCC2)c1C	12818112	HFCJTSYPFDHLJL-UHFFFAOYSA-N	486.414	4.363	30	40	JIEB	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	15011391	RSQRGONELJROGG-YDZHTSKRSA-N	450.374	4.311	30	40	JIEB	
COc1ccc(C(=O)N2CCN(c3nc(-c4ccco4)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	20647452	ZTRRZSYFZWNODR-UHFFFAOYSA-N	472.545	4.036	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccccc4F)n3)c2)C[C@@H](C)O1	27022291	QROUCVNDHVFNSR-SPINVJGMSA-N	474.583	4.193	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OCC	408935346	DAWFDXSRALDMJY-LDADJPATSA-N	467.319	4.302	30	40	JIEB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Cl	408960507	GBNPSWUFGLUFGG-CXUHLZMHSA-N	467.330	4.445	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)OC	408960916	JJOAFVSOVWVLDM-WOJGMQOQSA-N	460.939	4.491	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C	409354607	IPTDNVUPVBHVAE-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COC(=O)Cn1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21	1531169486	NMJBOXGYVQTNLZ-ZRGSRPPYSA-N	495.377	4.466	30	40	JIEB	
CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)S2)cc1	8895083	SFSMJJOJIJWNHC-NVMNQCDNSA-N	491.363	4.375	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(=O)OC)cc1	8914665	UQSDRUDHRRXHCJ-NXLSWJSLSA-N	494.588	4.024	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1	9379674	NQTDKFIQHSRMTK-QFIPXVFZSA-N	460.442	4.395	30	40	JIEB	
Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)Nc3ccccc3C#N)[C@@H]2c2cccs2)cc1	9602109	GKNIBNZBMPFVLZ-NTKDMRAZSA-N	459.527	4.204	30	40	JIEB	
COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC	12321499	IMIRGKNDWFKLGP-GIPWTMENSA-N	454.508	4.136	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	14135046	NJFVKMWDAQITBB-YCIYHOANSA-N	458.311	4.199	30	40	JIEB	
CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	20547088	FNESQMSZAIBTGV-RUZDIDTESA-N	494.588	4.167	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1F	26459211	XMPNQMCZYZYCNW-QFIPXVFZSA-N	450.466	4.272	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506540	VLGJAYXLCRBPOW-MDIWMREMSA-N	488.475	4.372	30	40	JIEB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[C@@H](C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1	32682270	FBAYATNHQDKOIW-WHSLLNHNSA-N	499.589	4.237	30	40	JIEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1O	37345774	TVAILCIFRIYODO-BUVRLJJBSA-N	478.513	4.064	30	40	JIEB	
COc1cc([C@@H](C#N)NC(=O)/C=C/c2ccccc2OCc2csc(C)n2)cc(OC)c1OC	62591978	POAMAKHQWPEKFD-SQUSKLHYSA-N	479.558	4.451	30	40	JIEB	
O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]	101990520	NCEOFEZRCKMJQN-CIAFOILYSA-N	451.351	4.076	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1	225823176	NTFPKXWMBAOSAF-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1	409412151	SEOWHNPVLFOMEW-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
CCN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	8396222	PCDIDSLDSUNRTA-INIZCTEOSA-N	466.346	4.354	30	40	JIEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1	9963772	HJMPNFMWCFUJGS-INIZCTEOSA-N	470.963	4.425	30	40	JIEB	
Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N(C)C3(C#N)CCCCC3)c2)cc1	16072311	NNIOXQKBVANQRD-HXUWFJFHSA-N	497.617	4.050	30	40	JIEB	
CCN(CC)CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2ccccc2c1=O	16662130	GZRFBSOQIOWTDD-UHFFFAOYSA-N	495.674	4.281	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16741342	RZBZVPZCCBXMFW-DEOSSOPVSA-N	474.513	4.276	30	40	JIEB	
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@@H]12	20466451	PBLLSGPTEALZDV-DNFKRXILSA-N	465.638	4.175	30	40	JIEB	biogenic,in-vitro
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1	27987965	IFDZRSGTXHITPA-JOCHJYFZSA-N	468.506	4.163	30	40	JIEB	
COc1ccccc1/C=N\Nc1nc(-c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cs1	32636431	NACATMVSSLVVMP-VIYUYKEISA-N	486.619	4.063	30	40	JIEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639442	MANCFNNYXWECCR-WHMUIWGASA-N	454.923	4.006	30	40	JIEB	
COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(OC)c1C	408930373	WEESEVMHBHIJKE-AULJNTNUSA-N	453.564	4.083	30	40	JIEB	
Cc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(C(F)(F)F)c1	408996626	JKEBTSHORMPJKR-KVSWJAHQSA-N	462.451	4.325	30	40	JIEB	
COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409308697	YKKCSRXGCUMTGC-UHFFFAOYSA-N	459.300	4.256	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OCC	409335879	PULMTCPHVYIQIL-UHFFFAOYSA-N	468.351	4.404	30	40	JIEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCc1ccc(Br)cc1	409348122	RKKWLWSLEDRCAY-AWQFTUOYSA-N	451.367	4.231	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)c(C#N)c1C	409385961	OYQBOEXRHTVOIL-UHFFFAOYSA-N	485.591	4.026	30	40	JIEB	
Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1	2236881	RFQWLNLYGXTEGW-UMIMOJHWSA-N	471.969	4.003	30	40	JIEB	
C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1	9127211	VWBAWMDNOXHZDQ-CVEARBPZSA-N	461.035	4.367	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C	9174319	JBVPSGGGIFGOKU-QGZVFWFLSA-N	484.555	4.481	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nnc1-c1cccs1	13128438	CQAABYAPVDKAAO-INIZCTEOSA-N	470.624	4.226	30	40	JIEB	
CCOc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1	17835935	PNLGHJFQVQOFHW-LRWZUSMTSA-N	462.369	4.438	30	40	JIEB	
COc1ccc(CN/N=C/c2cc(Br)c(OC)c(Br)c2)cc1OC	20196710	KSJBQZQUHLOSCQ-UFFVCSGVSA-N	458.150	4.361	30	40	JIEB	
COc1cccc(CN/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c1	20575922	LYERBFOCJGNJGT-MOSHPQCFSA-N	458.536	4.060	30	40	JIEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC[C@@H]2CCCO2)c1	21712813	XDXBGVRORXSGSS-SFHVURJKSA-N	465.955	4.066	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634707	HODZTDGDDJUWTH-QVYPKILJSA-N	469.415	4.228	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100874840	PBRUWENFOLTFIA-BZZOAKBMSA-N	465.556	4.070	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(O)/C=C/c1ccccc1	102623153	FWSIHMOFCFBTFD-OCCJZESGSA-N	466.965	4.040	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)oc12	102738782	ZMQMTLHIVLNOQM-HOGKFDNTSA-N	475.476	4.289	30	40	JIEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(I)cc1	408748629	BHIDFBHSEUKBCL-UFFVCSGVSA-N	461.263	4.448	30	40	JIEB	
COC(=O)COc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl	408795152	KHWGSPFJGCHNMR-LJQANCHMSA-N	488.323	4.287	30	40	JIEB	
C/N=C1/S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1C	408929557	KWGNLEXCYVFTQO-DNCSRFGUSA-N	462.325	4.468	30	40	JIEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1cccc2ccccc12	409073353	YFMHGERWUADINM-UHFFFAOYSA-N	472.566	4.460	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1	409345060	LFBMVPNBTOFQEA-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
COc1cc(S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4oc5c(c34)CCCC5)cc2)nc(OC)n1	2281924	QKWMQCLCVCWPFK-VULFUBBASA-N	493.541	4.408	30	40	JIEB	
CN(C[C@H](O)COc1cccc2ccccc12)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12	8952322	NZWFCXYFICLASO-DFVBPPAESA-N	479.617	4.038	30	40	JIEB	biogenic
NC(=S)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1	9310309	ZXXWXMPMWCHZSK-IFRROFPPSA-N	461.154	4.097	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1	9373739	DSAPKKICXXJGFW-ONDFOOFZSA-N	478.589	4.172	30	40	JIEB	
CCOc1ccc(NC(=S)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1	12581611	IFNGEJOQGMRWGA-LFVJCYFKSA-N	467.620	4.366	30	40	JIEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)CC1	15188436	KLFJJZYCNMKDID-SGWCAAJKSA-N	459.468	4.405	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2OC)cc1OC	15920275	FUZHFEOFLYOXOT-QHCPKHFHSA-N	463.486	4.126	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3c4ccccc4-c4ccccc43)NC2=O)cc1	16713202	OEHPCUUEKOTYLB-JOCHJYFZSA-N	498.564	4.213	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Cl)cc1	20219809	CNOIWSPPWOZXBC-QFIPXVFZSA-N	466.969	4.216	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)CC2)cc1	23437472	CAHVRFVAGAJEGD-AREMUKBSSA-N	487.003	4.417	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccccc1	35403928	FYZXFICVJUAJRG-MOSHPQCFSA-N	453.516	4.212	30	40	JIEB	
COc1ccccc1[C@@H]1[C@H](Oc2cccc(C#N)c2)C(=O)N1Cc1cccc(N2CCCC2=O)c1	48288881	IUOOVKPSBULGQS-SXOMAYOGSA-N	467.525	4.225	30	40	JIEB	
CCN(CC)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	97940221	VXHRGMYYVKCEQY-UHFFFAOYSA-N	484.241	4.462	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102883065	NWUIZKGVGKHPTA-HOGKFDNTSA-N	464.474	4.025	30	40	JIEB	
C[C@H]1CC[C@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103553260	LSDFDNALGJDQTF-JRQZEWPCSA-N	478.555	4.353	30	40	JIEB	
CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408564411	CQUYHNLFZKFOQW-GGPAXRDESA-N	498.539	4.058	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1cccc(Br)c1	408592610	ZTLULUYDRWKIDO-NQODBETPSA-N	464.363	4.244	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1	409282185	OBKJRUSCRJLQLY-UHFFFAOYSA-N	490.701	4.068	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OC)c([N+](=O)[O-])c1	409323923	QCLSOHNIZNVGKV-UHFFFAOYSA-N	489.326	4.309	30	40	JIEB	
COc1ccc(Cl)cc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409377633	JLDHZEQHQZJZSD-FSJBWODESA-N	467.747	4.099	30	40	JIEB	
N#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409408854	ZQAIPROJOUQTQX-UHFFFAOYSA-N	459.849	4.410	30	40	JIEB	
O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1	3211339	XWRUQQKBSRDIFU-UHFFFAOYSA-N	482.627	4.333	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC	8383887	MJQVXTXAQIIEPY-UPCLLVRISA-N	481.545	4.032	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1	8895948	VOSWFRLAPYRMPC-QHCPKHFHSA-N	476.485	4.348	30	40	JIEB	
COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1ccc(C#N)cc1	9636213	ZUPCBOYAVADJTC-UHFFFAOYSA-N	486.347	4.382	30	40	JIEB	
C=CC/N=C1\S/C(=C2/C=Cc3ccccc3N2C)C(=O)N1S(=O)(=O)c1ccc(C)cc1	12039829	YFQCAIZVAYMFFM-IFLFXUNCSA-N	451.573	4.176	30	40	JIEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)c(C#N)c1C1CC1	13577335	LDCNDPBPLPVGQT-AWEZNQCLSA-N	458.330	4.016	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1	15934789	YBZSPYNGANYAPU-MWTRTKDXSA-N	461.493	4.014	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1	19928938	PUKHMCPEUXDAEL-DEOSSOPVSA-N	464.562	4.098	30	40	JIEB	
CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1	22906531	KOZRZOPUSINLNP-UHFFFAOYSA-N	465.600	4.224	30	40	JIEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1	59513132	IANATLUXLMOHJE-IAOUMNOZSA-N	492.575	4.470	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316641	ZOSWUFSJCIIMDM-ZOSYWJFYSA-N	463.024	4.308	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC	102489951	BDGWHEONHSFJGH-SELCWUDQSA-N	456.545	4.465	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	102617881	DEVMEVQEMCQKDK-ZHHPLPSFSA-N	473.481	4.337	30	40	JIEB	
O=C1C(=O)N(c2nncs2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	102862031	GXRMFNWUJFSMFH-DPEHCCBOSA-N	460.284	4.066	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl	102927976	QOLXRQADTMJSKQ-MOBKVPTQSA-N	456.970	4.421	30	40	JIEB	
C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N(C)C)cc3)cc2)cc1)N(C)C	104388201	JHEQNWBPSSIVPP-ZUSIYWPSSA-N	484.604	4.067	30	40	JIEB	
CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c2ccccc21	409057853	WVSGJDOMELOCIE-SPILWYROSA-N	477.542	4.445	30	40	JIEB	
N#Cc1c(/C=C\c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O	409193591	HIQINGBMOKEXGT-XFSBKJJWSA-N	457.229	4.188	30	40	JIEB	
CC(=O)Oc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409287292	SYNLGSRVELXBAT-UHFFFAOYSA-N	450.292	4.428	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC	409319550	IDSCZUBSMDSMHE-UHFFFAOYSA-N	459.300	4.301	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1	409325423	YJQROEZRSCECFR-ZDUSSCGKSA-N	472.339	4.489	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1	409403300	HYPUFNWUKRYNRW-SNHGZMDHSA-N	496.317	4.077	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O	1534691128	ZNXSTWCIWIXLEK-RXXPMOCUSA-N	456.579	4.055	30	40	JIEB	
COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4OC)nc32)cc1	9344243	URTHNKCPRKQARB-UVHMKAGCSA-N	456.506	4.253	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9380193	PMHCMSLXBBAUNR-HSZRJFAPSA-N	487.468	4.345	30	40	JIEB	
C=CCn1c(SCC(=O)OCC(=O)c2ccc(OC)cc2OC)nnc1-c1ccc(Cl)cc1	9493429	GDNOVFABFYSNPK-UHFFFAOYSA-N	487.965	4.320	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccc2c(c1)OCO2	12532985	YDIDCTVKNFBXRX-SSDVNMTOSA-N	474.882	4.224	30	40	JIEB	
COc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCCC4)CC2)cc1	20827336	WKPHJNVLZPRUEE-UHFFFAOYSA-N	452.558	4.470	30	40	JIEB	
C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1c(C)cc(C)c(NS(C)(=O)=O)c1C	48288465	UNOYHQLYJTXSKI-UHFFFAOYSA-N	463.046	4.075	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	101287560	ZRGABBRFIPGBPY-NPJIAGGLSA-N	478.589	4.412	30	40	JIEB	
COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC#N	409295616	FUOOBNGUJWMUBD-UHFFFAOYSA-N	469.339	4.250	30	40	JIEB	
C#CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC	409299578	UGVQHAKQTMPWLT-UHFFFAOYSA-N	468.351	4.359	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O	409304596	LTIVIVIVGZXKGX-UHFFFAOYSA-N	488.338	4.107	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OC)c1	409310623	BPDPDCHLWZAPSJ-CABCVRRESA-N	486.366	4.495	30	40	JIEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)c(OC)cc3OC)C2=O)s1	409335600	KPCRFTIMPIWPTL-HQKXLMHDSA-N	454.371	4.298	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)c1OC	2399232	VAIXQDSRUNYPIA-RWPZCVJISA-N	472.549	4.129	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1	8738641	GWUYUCHSOYDQJD-QFIPXVFZSA-N	464.474	4.182	30	40	JIEB	
N#CCCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccc(F)cc1	9256967	OSLFOJKZFUWYPH-UHFFFAOYSA-N	464.472	4.133	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	9271363	UUZAAPIKLZWVFH-QHCPKHFHSA-N	452.551	4.012	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(I)cc1	9374785	GZUSAQJXSQHDPT-LJQANCHMSA-N	491.325	4.214	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1	12606992	GNJANCJNBGALPC-FQEVSTJZSA-N	493.633	4.307	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1	13115792	URSPHQRDFSRFKD-QYWGDWMGSA-N	468.554	4.474	30	40	JIEB	
CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2ccccn2)CC1	18244375	OZUPMIWCFGDBIK-JOCHJYFZSA-N	473.621	4.084	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(=O)oc2c1	20623413	QEKYWGDZVYCSFG-UHFFFAOYSA-N	476.573	4.460	30	40	JIEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCCC1)Cc1nc2ccccc2c(=O)[nH]1	35362781	FFGCWUCNRYHNFT-UHFFFAOYSA-N	460.582	4.179	30	40	JIEB	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccc(C(=O)O)cc1	100005481	TYSXIIUDMBMQHT-JJIBRWJFSA-N	484.335	4.461	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	101308451	VRPKOSYRCHYYCF-MALQWJOCSA-N	488.940	4.203	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccccc2)nc1C	102931090	KTROLRMJGKJHCL-SELCWUDQSA-N	466.490	4.394	30	40	JIEB	
CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	103745158	XZMSGMDXZKYDIU-RWEWTDSWSA-N	494.594	4.047	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	103854637	MUNFMSVWPMUZLX-HOGKFDNTSA-N	472.453	4.398	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1OC	408749772	TZXJADPXSBMKEZ-CXUHLZMHSA-N	466.300	4.200	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409354929	BCDHLPJIFUACRK-UHFFFAOYSA-N	495.835	4.033	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)O	1531268690	YRXHYCOCKJIUDW-HJQVIKLGSA-N	458.312	4.018	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1	714662	PIHOOHZMRYQAGO-JOCHJYFZSA-N	480.536	4.433	30	40	JIEB	
C#CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC	2123473	CRABNAGZPGFGKH-UHFFFAOYSA-N	458.251	4.165	30	40	JIEB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	3182590	CDFAQIZRLYQCEQ-FNFWKMNBSA-N	476.339	4.324	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	6499114	AXAZSKUPXPQRQI-JOCHJYFZSA-N	464.474	4.182	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl	8921610	BAXHHZLVMXAEMZ-HOGKFDNTSA-N	456.970	4.455	30	40	JIEB	
Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3ccccc32)c1	8927845	KJMQBRUUFIICIF-NURAEYDSSA-N	455.510	4.439	30	40	JIEB	
CCc1ccc(N/C(=N\C(=O)c2ccccc2)Nc2nc(CSc3ncccn3)cc(=O)[nH]2)cc1	9191972	AQGUXOAYRLBXIO-UHFFFAOYSA-N	485.573	4.135	30	40	JIEB	
COc1cc(-c2nc3n(n2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC	9602016	OXLPSVGDBOYAKJ-OAQYLSRUSA-N	461.522	4.024	30	40	JIEB	
CCN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)c2ccccc21	12569901	SIHPSDKFCVEBDB-RWEWTDSWSA-N	493.545	4.195	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N/C(=O)c3ccccc3F)Nc3nc(C)cc(C)n3)c2c1	14671784	YLLBDXKWYLOVNL-UHFFFAOYSA-N	460.513	4.163	30	40	JIEB	biogenic
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccn3)c2c1	15920375	QURFHRMLBHXLRQ-QFIPXVFZSA-N	459.527	4.454	30	40	JIEB	
CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)c2c1	44167399	UIFFCBSSKJOXBS-UHFFFAOYSA-N	458.562	4.219	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)ccc1Cl	100302455	XJWYJRIGKXLOAA-OWYWSTDXSA-N	464.905	4.164	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101101175	AKYDMAGRBMINGI-NHFXJNLRSA-N	466.335	4.158	30	40	JIEB	
C#CCOc1c(CC=C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409292529	UPIYGTABKHHZTO-UHFFFAOYSA-N	466.335	4.099	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC	1531268832	FLIPJSPUZPXOFX-ZVHZXABRSA-N	457.372	4.458	30	40	JIEB	
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	706953	KYIQMVBSKNPLRV-UHFFFAOYSA-N	474.465	4.403	30	40	JIEB	
COc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC(=O)O)C(=O)N2C)cc1	2175411	JASJXSBTKIDXIK-LVVZJAEZSA-N	477.336	4.155	30	40	JIEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1	2359136	DUHUWNVBJKTSKQ-KBVAKVRCSA-N	496.571	4.456	30	40	JIEB	
O=c1c2ccccc2n(C/C(O)=N/C2CCCC2)c(=O)n1CCCC/C(O)=N/C1CCCC1	4143717	IEDWFGBKEBKYMW-UHFFFAOYSA-N	454.571	4.132	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccs1	4763731	SYBRBABYWVSVAT-IUZBSBKLSA-N	481.570	4.113	30	40	JIEB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OCC(=O)O	9324478	TXIYSXVAVPKGLW-GIJQJNRQSA-N	472.906	4.310	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	9435335	YADXVYQXJOOLLY-VWLOTQADSA-N	486.524	4.442	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	12776154	WOHJFQHVGSWJNT-QFIPXVFZSA-N	463.490	4.261	30	40	JIEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	16740923	WCOXROPHTDIVGT-FYSZDROOSA-N	464.996	4.452	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1OC	20057932	OQAJTDYWBJBODN-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	20309923	ZUQVDFZMHJZIHA-FQEVSTJZSA-N	463.361	4.456	30	40	JIEB	
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2)cc1	21983745	OPIKUGZDONZWIR-UHFFFAOYSA-N	487.965	4.036	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	102009644	OHUIPELXQNKFEU-FLBJFFONSA-N	469.578	4.430	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1	102648054	NBZNAZCVYQBSDD-OTQMSCLFSA-N	455.510	4.380	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1	102725646	XFIZMLPBBRYTME-ZHHPLPSFSA-N	478.501	4.415	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	102933176	XYDVECJAAGFXGT-ONLXDWTESA-N	491.632	4.230	30	40	JIEB	
COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(OC)c(O)c1	103458898	YWBIAXPZWPCRSK-KNZXMQTDSA-N	462.369	4.123	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1	408586737	BBAMJJNAQFKTPP-YBFXNURJSA-N	470.909	4.024	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	409109441	DYLMVPLRTKGWRR-UHFFFAOYSA-N	477.586	4.053	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1	409148109	XGOIBWRIOPGMGG-HSZRJFAPSA-N	463.530	4.437	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=Nc1ccccc1	409235042	ABVOTXJIKOJLLO-CMEWOCMCSA-N	467.591	4.172	30	40	JIEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O	1531382612	BGROOERRSUWYKK-MZJWZYIUSA-N	477.904	4.461	30	40	JIEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1	2412021	DATVXJNGZDGGQK-WKULSOCRSA-N	496.552	4.372	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	9313264	TWOLNUBFPUREAF-BILGYAHESA-N	459.502	4.261	30	40	JIEB	
COc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccc(Cl)cc1	9612719	DJKYGLPRGQXREE-UHFFFAOYSA-N	471.922	4.039	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1	20150077	NGZBHQLFVDXLIK-OAQYLSRUSA-N	487.622	4.087	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(-c3ccccc3)sc2c1=O	21494341	IMZYSIQEGXRSSU-UHFFFAOYSA-N	497.642	4.205	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	33739838	KNRJDDYAJGYGAQ-UHFFFAOYSA-N	487.988	4.268	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC	59136153	XHQOMWNBSBZRTG-UKTHLTGXSA-N	489.322	4.280	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102650486	MBSJWFMENOXLFU-IYGWJSLMSA-N	465.546	4.257	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1	102679740	FARHLKOMKTXXOU-CGOGNACUSA-N	477.542	4.195	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(I)cc1	102798492	DUZLDXPRUUOESQ-GROYHEBESA-N	497.716	4.013	30	40	JIEB	
C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1	226335404	RBVFJEVVBYRDQD-MDZDMXLPSA-N	462.283	4.377	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2cc(Br)c(Sc3ccc(C)cc3)o2)C(=O)NC1=S	408910928	MALSPGBMXFNZCQ-ZROIWOOFSA-N	463.378	4.314	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OCC)c2)SC1=S	409330006	IVFIDFITHBKVDB-UVTDQMKNSA-N	475.373	4.476	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC	409353172	HRUCZNHCUXSNMV-UHFFFAOYSA-N	466.719	4.198	30	40	JIEB	
COC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC	409401138	CHOBQODPEOLDGK-UHFFFAOYSA-N	477.904	4.160	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC	1450439	HFSFKBXUXQYMSJ-LJQANCHMSA-N	454.866	4.437	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	4041167	ZGKLKKGITQCAJF-JOCHJYFZSA-N	464.474	4.182	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1nnc(-c2ccccc2)o1	9327626	MASMTRYVFARIEE-UHFFFAOYSA-N	480.981	4.432	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9422247	OARLDOCOHXWXBQ-BOICLFCTSA-N	472.632	4.100	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccs2)cc(OC)c1OC	18198579	QZZRCOFMXNWVJT-WLRWDXFRSA-N	453.520	4.161	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1	20149684	YIWHRASKCWXTNI-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(Cl)cc3)oc12	20219884	KMTRIWRIUHROAS-FQEVSTJZSA-N	454.910	4.235	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	58884194	WUFWBYWVNJWBED-MQHZAWOVSA-N	459.462	4.270	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102719669	XDAXFAJNFODWBM-LFVOPCPISA-N	454.866	4.280	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409347089	ODOUSEOKQMBXPJ-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccccc1	409409190	UGEYUWQQHNUNKV-SNHGZMDHSA-N	451.320	4.169	30	40	JIEB	
CCOP(=O)(OCC)[C@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21	2271593	MJHGCBSPSLDUBM-HXUWFJFHSA-N	469.883	4.403	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1I	2784275	FURIOIGWTNCSDT-SFHVURJKSA-N	451.304	4.212	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O	4067391	ZFCYPIURPZMDKP-VWLOTQADSA-N	463.530	4.381	30	40	JIEB	
CC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(OC(C)=O)c(OC(C)=O)c3)C2=O)cc1OC(C)=O	8870894	BINSAJVGLZWPDF-XHQRYOPUSA-N	492.480	4.218	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8894864	YVDWVUBCFDZVAZ-OAQYLSRUSA-N	461.430	4.239	30	40	JIEB	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1[C@@H]1COc2ccccc2O1	9058061	UWRPZYCUAJTOGY-IBGZPJMESA-N	452.536	4.099	30	40	JIEB	
C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1	9125900	MSFXVEJKJZFQMN-MRXNPFEDSA-N	450.543	4.292	30	40	JIEB	
CCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222218	VVMMNKPEIOXQAQ-NSTDMNLHSA-N	457.921	4.033	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	9244145	CITXAZMWNCOUSC-IUKMQXEJSA-N	496.604	4.255	30	40	JIEB	
C=CCN(CC=C)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O	9443583	ICPKXKCUIFYBJU-UZYVYHOESA-N	488.638	4.317	30	40	JIEB	
C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2csc3c2CCCC3)c1	20159804	FDLICSYCRKQODY-MFKUBSTISA-N	498.586	4.490	30	40	JIEB	
CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	35183275	XYGQTZZDLYXSKU-HSZRJFAPSA-N	451.482	4.480	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cn(-c2ccccc2)nc1-c1cccs1	35361661	HSGYNLMJHWURQF-UHFFFAOYSA-N	491.598	4.324	30	40	JIEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	36638756	MANCFNNYXWECCR-NDHANDMVSA-N	454.923	4.006	30	40	JIEB	
COc1ccc(N2CCN(Cc3c(O)cc(C)c4c3O/C(=C\c3cccnc3)C4=O)CC2)cc1	41585685	ZBGZKXMEYOSURR-IWIPYMOSSA-N	457.530	4.043	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OCC)c1OCC(=O)OC	59136404	FXJUNBNEPBNCHU-SFQUDFHCSA-N	498.532	4.176	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102496243	WURQLFHJNPSEOJ-SBXHHDGASA-N	475.545	4.111	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102540957	QOYGBSQZMOBFRX-MRJHHRETSA-N	487.940	4.020	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccccc2F)nc1C	102866674	WVOHCXYKQXVFGL-SELCWUDQSA-N	482.489	4.012	30	40	JIEB	
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\Nc3sc4c(c3C#N)CCC4)C2=O)c1C	408530823	MTMDUCHRVDTEBQ-NTEUORMPSA-N	485.363	4.067	30	40	JIEB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\Nc2sc3c(c2C#N)CCC3)C1=O	408531569	ONCOZKJRMTZHIY-XNTDXEJSSA-N	485.363	4.012	30	40	JIEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1	408721249	NMMZXGVOTIKZBM-ROTLSHHCSA-N	474.912	4.272	30	40	JIEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O	409305862	NRKVNAMOYUPXQH-UHFFFAOYSA-N	469.925	4.452	30	40	JIEB	
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)c(Br)c(Br)c1O	409331413	CHYBCCLTIRTFHA-UHFFFAOYSA-N	453.134	4.320	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1	409333425	PCIUHNJUNCXASJ-OAHLLOKOSA-N	486.366	4.497	30	40	JIEB	
C=CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1	3399453	QMBKDXCFXCSOHF-MRXNPFEDSA-N	467.576	4.184	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1	3639592	MIWPICCFXYYMAA-JPYJTQIMSA-N	481.570	4.086	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)cc2)cc1	9271537	QHMJBSFRBORGAD-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
COc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccccc1Cl	9612398	BGOCUYXDZOVAQP-UHFFFAOYSA-N	471.922	4.039	30	40	JIEB	
Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C#N)c(C)c1C	12533907	KQAPBYCYDBKWIP-UHFFFAOYSA-N	494.642	4.430	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1	16741619	BJSYWEHGAQXCNM-BXKMTCNYSA-N	463.530	4.190	30	40	JIEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21	17083398	MJUBKZLWVNDEFB-LJQANCHMSA-N	465.141	4.205	30	40	JIEB	
COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1	36184218	BDEMGJAFRZFUPI-XMMPIXPASA-N	457.486	4.393	30	40	JIEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	44902538	NKVYFNUNVHGDCE-UHFFFAOYSA-N	493.423	4.194	30	40	JIEB	
O=C1CC(c2ccco2)CC(=O)C1=CNC[C@H]1c2ccccc2CCN1C(=S)NC1CCCC1	100144913	DCJYWPLJZNQKNK-BVHINDKJSA-N	477.630	4.185	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc([N+](=O)[O-])c1	102737020	ABCLDQRKKJDOBD-GOBYDPEUSA-N	493.560	4.072	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)s1	224876828	GHGOYRZFCNYTLA-UHFFFAOYSA-N	490.632	4.049	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2)c(I)c1	409345071	KGORZOBJVXSYBH-UHFFFAOYSA-N	497.292	4.168	30	40	JIEB	
COc1ccc(C)cc1N=S(O)(O)=C1C=CC(=N[S@@+](=O)(O)c2ccc3c(c2)OCCO3)C=C1	409416071	DXEGLJMGNQMGTM-UHFFFAOYSA-O	491.567	4.376	30	40	JIEB	
CC(C)(C)[C@H](NC1=NC(=S)N(CC#N)C12CCCC2)[C@H](Oc1ccc(Cl)cc1)n1cncn1	999166	PKULLRYOWYEISX-MOPGFXCFSA-N	486.045	4.349	30	40	JIEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3ccccc3)c2c1=O	2632992	YDHPHWBRBBKAPX-UHFFFAOYSA-N	488.594	4.388	30	40	JIEB	aggregator
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	2771897	CJLDWGVRGQTMKV-XDHUDOTRSA-N	483.586	4.404	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1	6407812	ODRADZQJCFAUHA-QYBDOPJKSA-N	481.545	4.156	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12	8862011	NIALAXUEPAXAAU-UHFFFAOYSA-N	484.585	4.299	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1Cl	9044110	AWXBWZZVYHFCOE-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	9192897	CLOPXQPNQFHMJB-XMMPIXPASA-N	483.561	4.353	30	40	JIEB	
C=CCN(C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2c(s1)CCCC2	13100755	KBWXXIXAXPMYMX-FQEVSTJZSA-N	459.637	4.093	30	40	JIEB	
O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1	16958282	USTUFFQDAOTXOH-PSYZWBJOSA-N	458.499	4.473	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(C)c(Cl)c1	18136355	YWMFYWQUFWPKFD-FGGSVNHKSA-N	457.939	4.493	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102496252	WURQLFHJNPSEOJ-NXLSWJSLSA-N	475.545	4.111	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1	102550737	DXIQJOSTDUNABA-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C	102867480	UIEVBOLIDGOYJT-SBXHHDGASA-N	466.578	4.103	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)s1	102882683	MTFWQOLVDXOMGG-IBOXJLQUSA-N	474.311	4.374	30	40	JIEB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226054047	FRYDSPZDLLIKCW-UHFFFAOYSA-N	453.495	4.019	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(Br)cc1	408587401	FRKFKSNNVFHTIU-HYBGDYFVSA-N	452.352	4.388	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1	409297867	XXFKDZKEDXBUHB-HNNXBMFYSA-N	486.366	4.495	30	40	JIEB	
Cc1ccc(NC(=O)COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)cc1	409404412	LCHLENCKCRCLQW-WWLNLUSPSA-N	498.366	4.460	30	40	JIEB	
CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O	1813770	VMABYXFGJSHBIK-UFFVCSGVSA-N	465.145	4.462	30	40	JIEB	
COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc1Br	8935071	RFWQUJYTJRMAER-ZVBGSRNCSA-N	458.251	4.113	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1	9373217	NAOCKNUQDPCCDP-UHFFFAOYSA-N	485.378	4.419	30	40	JIEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2Nc2ccccc2)cc1	9661978	WAJAASGBNBJRKK-JOCHJYFZSA-N	457.515	4.370	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccn2)c1	15920315	ZTEPORQGJLBFJU-RUZDIDTESA-N	483.524	4.401	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	20219448	DAPNFHLTSWMUKJ-XMMPIXPASA-N	464.562	4.179	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccs1	20219808	VWOUIJAONZVRCZ-OAQYLSRUSA-N	452.580	4.014	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506541	VLGJAYXLCRBPOW-OBQGFTMPSA-N	488.475	4.372	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N=C2O)cc(OC)c1OCC(=O)O	33149463	USCAZKBPMRKHHR-XDHOZWIPSA-N	480.542	4.121	30	40	JIEB	
C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC	100323432	WHJNYPJBINLSIP-AULJNTNUSA-N	450.516	4.419	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	102527098	LMIPWCKIUOSPKE-SBXHHDGASA-N	474.513	4.038	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC=CN3Cc3ccccc32)c1	102944318	LALDWCLHNZRZNR-PBBVDAKRSA-N	498.564	4.381	30	40	JIEB	
C/C(=N\NC(N)=S)[C@@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	102967189	PYQPPALSFUMXAU-AQGHKZPMSA-N	464.635	4.443	30	40	JIEB	
CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)NC1=S	409092990	YJFOSMCIQKYTHZ-WQRHYEAKSA-N	456.365	4.367	30	40	JIEB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O	409212199	NXDVAANYAVCWNB-SOPDTMHMSA-N	469.401	4.480	30	40	JIEB	
CN(C)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC#N)c1	409277489	CARQRXBJXQHDST-UHFFFAOYSA-N	482.382	4.307	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC#N	409371079	AWHPFTPBUZVWCP-NDENLUEZSA-N	465.531	4.198	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@H](C)CC	409402435	FFCDUVUCDLPJKH-ZBERQUOHSA-N	461.356	4.166	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC	2425886	ILHLLVFRUXNPDJ-NRFANRHFSA-N	483.528	4.371	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C3/Sc4ccccc4N3C)C(=O)N2CC)cc1	6147693	HSORZMUVQYDAFG-GFBXTXNRSA-N	459.618	4.300	30	40	JIEB	
C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nncs1	9303616	URZQNJQJJTWZCV-UHFFFAOYSA-N	452.565	4.087	30	40	JIEB	
COc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)c1	12777963	PMVQRNKWZKFEGX-UHFFFAOYSA-N	470.554	4.433	30	40	JIEB	
N#Cc1c(SCC(=O)Nc2ccccc2Oc2ccccc2)sc2c(O)nc(=O)[nH]c12	13568753	WANLLXAJDVHTLB-UHFFFAOYSA-N	450.501	4.085	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1	13676818	POELREZPFRUFGR-KRWDZBQOSA-N	466.390	4.240	30	40	JIEB	
COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1OC	20575615	LLRSXKJCDCVGIM-MOSHPQCFSA-N	456.545	4.252	30	40	JIEB	
C=CCn1c(Cc2csc(NC(=O)c3cnc(SC)n3-c3ccccc3)n2)n[nH]c1=S	23099694	JNDARTMMFDZSEE-UHFFFAOYSA-N	469.621	4.334	30	40	JIEB	
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(Cl)c([N+](=O)[O-])c1	35898325	ZYVYFMISIQIXLC-FTHXJHGYSA-N	490.940	4.203	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974092	GNVLBKNLXDBWDB-HATACVMWSA-N	481.393	4.139	30	40	JIEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(OCC)cc1	101190080	NTYWHBUKYPOBAV-UHFFFAOYSA-N	454.552	4.181	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1	102507629	KNYKPSDVVZVRKG-JBCNATCCSA-N	487.394	4.221	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl	102541652	OTESBFILLKTNBZ-LFVOPCPISA-N	457.939	4.119	30	40	JIEB	
CCc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCCN2CCCC2=O)cc1	104522762	XMCIKZLAKSLGDO-HMHYKHAESA-N	478.618	4.222	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1Cl	226068194	XSWCMLDDJQGYFS-UHFFFAOYSA-N	483.977	4.440	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1ccccc1Br	408589529	LPGYDHVNBBILLG-LNWNWJNUSA-N	464.363	4.244	30	40	JIEB	
COC(=O)COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1	409284075	KQQTUARHFGAYJK-UHFFFAOYSA-N	483.480	4.252	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)O)c1	1531304741	YEIYFQZRHOWMBU-FDMDUGQKSA-N	472.339	4.407	30	40	JIEB	
O=C1NC(c2ccccc2)=C(C(=O)C(F)(F)F)[C@@H](c2ccccc2I)N1	3190695	QGYIAKHMGVKITC-OAHLLOKOSA-N	472.204	4.188	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC	4765479	PDILVYXZBCURLS-XFEAKLGESA-N	467.562	4.184	30	40	JIEB	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1	8398219	TUYGHUJWANMRPJ-UHFFFAOYSA-N	465.417	4.297	30	40	JIEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1	9302918	ZXZFMUPHUZTPHO-QFIPXVFZSA-N	472.501	4.204	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	9333976	IOQRFWWQEMJOTD-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(CC)CC)cc1	20149951	DDJWLWIETZWFFZ-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1	102538676	NBNYYMRBGMTPGD-MRJHHRETSA-N	451.910	4.057	30	40	JIEB	
C#CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I	409030459	DJKXCKRODSQGST-HOEBFWFUSA-N	468.110	4.017	30	40	JIEB	
COC(=O)Cn1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21	409281237	LWHXYNZBBHWQFO-UHFFFAOYSA-N	481.350	4.292	30	40	JIEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc2c(c1)OCO2	409366076	YRPMNYOJQIIEPP-UHFFFAOYSA-N	452.470	4.024	30	40	JIEB	
CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1	8443453	VBNVTPVWGQZFMX-KRWDZBQOSA-N	455.349	4.305	30	40	JIEB	biogenic,in-vitro
Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1S(=O)(=O)N1CCCCC1	8705149	LNMNMHOFUMEFOB-UHFFFAOYSA-N	472.636	4.092	30	40	JIEB	
COc1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1OC	8836196	IQLUMAOQOOTRCK-KBVAKVRCSA-N	494.555	4.039	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)N(c2cccc(C(=O)O)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1	9218956	ZNZOOXWZCIXENG-XMMPIXPASA-N	482.496	4.449	30	40	JIEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9712511	UTUAMGYFXLNXFP-UHFFFAOYSA-N	450.969	4.301	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	9715032	WKDXLVZSVKDLSA-HSZRJFAPSA-N	469.534	4.107	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2Cl)cc(OC)c1OC	10059657	AFZLUDDLQDUTDZ-MCMMXHMISA-N	466.925	4.373	30	40	JIEB	
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)cc1	12799516	LTRPJAJBQZGZDI-UHFFFAOYSA-N	451.935	4.211	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1	18063653	NQDWNQSRHPRXGN-UHFFFAOYSA-N	480.569	4.011	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc(Cl)ccc2O)cc1OC	18197748	OVAQTVNTADRHIT-MPBGBICISA-N	467.909	4.450	30	40	JIEB	
CCCCCCCCCCCCCCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)O	101040793	ATFRKXJEEHZLCP-UXHICEINSA-N	468.678	4.454	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC#N	408777331	YRLFEUMJJKVYKQ-CPNJWEJPSA-N	465.893	4.036	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(F)c1	409358743	LODKXUDGEFJACI-UHFFFAOYSA-N	453.857	4.364	30	40	JIEB	
O=[N+]([O-])C(F)(F)[C@@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl	3466596	WSFRTNZMHJVHFR-ZDUSSCGKSA-N	456.648	4.419	30	40	JIEB	
N#CCCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc2c(c1)OCCO2	8726018	KIJNPASCOOJKSX-UHFFFAOYSA-N	498.568	4.139	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	8741024	ZMPFIKAVDGVLRM-LFVOPCPISA-N	477.786	4.476	30	40	JIEB	
C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1	9125899	MSFXVEJKJZFQMN-INIZCTEOSA-N	450.543	4.292	30	40	JIEB	
O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCCC1	20650790	ZHIPDQWPXRJNRV-OCKHKDLRSA-N	458.308	4.233	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	96301084	FMAHTLHUXAHQQI-DEOSSOPVSA-N	457.530	4.425	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1	100125537	QBHMPUWJMSMWBS-KBXCAEBGSA-N	458.436	4.189	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101293896	HNNNEXFRIDWOIT-NXLSWJSLSA-N	457.530	4.268	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319212	NHJGTRMLGFTTOT-WGAFTOFOSA-N	477.696	4.413	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1	102485756	PKQFHDKBKAKKAO-JBCNATCCSA-N	451.548	4.245	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1	102491650	VXNQEFGYNGDGDH-NXLSWJSLSA-N	458.514	4.499	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1	102552511	BDUNCWYJJBVMEX-JBCNATCCSA-N	487.394	4.220	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1	102650787	DHBBHPLEWKDTFH-FIMCBBJJSA-N	477.948	4.372	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102704372	WSZKKMYQDRATSY-ZHHPLPSFSA-N	478.501	4.414	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2F)cc1	226065386	ULHZAZINSNXBPC-UHFFFAOYSA-N	451.523	4.030	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	408595516	JQAOLCQNVUQUBD-INIZCTEOSA-N	483.569	4.142	30	40	JIEB	
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	408804648	ZGCOYKBRZMLEON-CJLVFECKSA-N	470.481	4.248	30	40	JIEB	
C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	408929131	HKQMZGZCTVETKJ-QVAAVVQOSA-N	453.520	4.443	30	40	JIEB	
COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409282716	NPJHGHIYIMTKRL-UHFFFAOYSA-N	459.300	4.256	30	40	JIEB	
COc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409289705	OMNRATMAXPDQIS-UHFFFAOYSA-N	451.118	4.121	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC	409306291	PUEWYKPJICNOEI-KRWDZBQOSA-N	463.534	4.275	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(OC)c1	409334629	UPIHYIAASYDYLJ-CQSZACIVSA-N	499.365	4.474	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCOCC2)cc1	1531099992	MWGOQJHKZOEZPN-MYYYXRDXSA-N	469.383	4.175	30	40	JIEB	
O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C=C1)c1ccc(Cl)cc1	1232929	FHMMWKJOCQAYCX-UHFFFAOYSA-N	455.344	4.079	30	40	JIEB	
O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)cc2)CC1	4109560	LKGXQLVXJCIFJZ-ZVHZXABRSA-N	454.870	4.260	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)cc1OC	6240073	QTQNINDEMJJBOR-XMMPIXPASA-N	459.498	4.230	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	9008737	HFELRGUMIHQUMH-DEOSSOPVSA-N	486.524	4.434	30	40	JIEB	
Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1	9586412	HOOFXHAZBZUHIE-UHFFFAOYSA-N	467.525	4.101	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	9672917	SYWFTAAQABFFJS-LVWPNOBMSA-N	455.551	4.042	30	40	JIEB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	13015980	ODTUISCPDBMYCM-UHFFFAOYSA-N	480.336	4.117	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1OC	15920304	ADFNEORHYXPZRG-XMMPIXPASA-N	476.529	4.184	30	40	JIEB	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2[C@@]1(C#N)C(N)=O	15989237	JDNFOGDUUBKQNK-YIPGRGJBSA-N	463.537	4.331	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC	18199494	MYOFKIVAODJDOG-HXOBKFHXSA-N	459.502	4.392	30	40	JIEB	
N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1	19961356	LCICXPCQMLLZHW-FCHUYYIVSA-N	463.497	4.316	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1	20569608	SQXGPCUEEPWHLF-GNOCETLISA-N	467.562	4.184	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	32508128	FAWDXHUWIPHILA-XUDGMRMMSA-N	492.622	4.110	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	101313828	IBCHXMDDFFYPEC-KXCNXCNDSA-N	490.600	4.338	30	40	JIEB	
O=C1/C(=N\Nc2ccc(Br)cc2)c2cc(Br)ccc2N1C1CSC1	223761056	PNVTZHFCLZNKOK-PGMHBOJBSA-N	467.186	4.490	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)s1	224075850	FMCJYBKJZCBEAF-UHFFFAOYSA-N	460.606	4.035	30	40	JIEB	
COc1cc(OC)cc(-c2nc(S/C(=C\c3cn(CC#N)c4ccccc34)C(=O)O)n[nH]2)c1	408634659	WFJOUYUUHLKGRG-JAIQZWGSSA-N	461.503	4.185	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O	409083793	VREYRJSUFPVVEU-UYRXBGFRSA-N	455.507	4.362	30	40	JIEB	
COC(=O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	409306582	QZBJHPMOTIPFJO-UHFFFAOYSA-N	453.454	4.244	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1	409404098	BYDXEEJRVYPBBY-LATRNWQMSA-N	496.317	4.077	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c(OC)c1	1531230447	VMRWZYDKHVZEBN-MIDUAYCOSA-N	460.328	4.278	30	40	JIEB	
C=CC(=O)Nc1cccc(OC(=N)/C(Cl)=C\N=CNc2ccc(N(CC)CCNC)cc2)c1	1569989294	KVBPIBGNWUCKSP-IZYVNPKQSA-N	468.989	4.433	30	40	JIEB	
CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F	2050136	HRUOSAABYAURNO-IBGZPJMESA-N	457.449	4.293	30	40	JIEB	
C=CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	3429612	GDQASYORWAWUJV-UHFFFAOYSA-N	472.916	4.120	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	4326062	ZGKLKKGITQCAJF-QFIPXVFZSA-N	464.474	4.182	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(O)c1	4767062	QJDKWDOJWJASOQ-XFEAKLGESA-N	467.562	4.271	30	40	JIEB	
C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9846697	XZITXSYJQPWUDR-STQMWFEESA-N	463.654	4.450	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1	9850287	VKOKHHMOYUZGEV-UEAMBXKFSA-N	459.955	4.497	30	40	JIEB	
C=C(C)CNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1	16138591	UIMDXGBFSFTJJF-HXUWFJFHSA-N	456.608	4.314	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(S(=O)(=O)c3ccccc3)C2=O)cc1	17917253	KWLZYORAAJOJRD-TYGLDRHGSA-N	479.583	4.344	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1	19938443	YMXHMUCKUKHMIO-AVRWGWEMSA-N	478.589	4.329	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1	20289713	CPVAZNMBYUORLV-GAJHUEQPSA-N	452.551	4.222	30	40	JIEB	
C=CCOc1ccc2ccccc2c1CN1CCN(c2ccc(C(=O)OC)cc2[N+](=O)[O-])CC1	20405890	VMKIPVPWJQHGPD-UHFFFAOYSA-N	461.518	4.422	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639412	CJCHATSCVHGQHB-OBVRQNTFSA-N	454.923	4.150	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	102190931	AGJDJLXXZGHURF-RKOMNEFPSA-N	476.327	4.072	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	102585380	LHASVKKVCOTYAO-NXLSWJSLSA-N	483.561	4.197	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102931952	ALUOJOCGSFHELY-AYWGPLOBSA-N	490.516	4.092	30	40	JIEB	
C=CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409036130	KVIPFAJJPBOUCW-JDCXBEBJSA-N	495.000	4.017	30	40	JIEB	
COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409081686	HOKYVOSWHANMQZ-UUYOSTAYSA-N	467.394	4.445	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC	409310873	XBRPMJZMFYIWFE-UHFFFAOYSA-N	492.757	4.199	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c([N+](=O)[O-])c1	409311008	DDISFYCKHNPRIO-UHFFFAOYSA-N	459.300	4.301	30	40	JIEB	
CCOC(O)=C1C=CC(=NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)C=C1	409416067	SNEWFHMQVMRMBI-UHFFFAOYSA-N	472.950	4.435	30	40	JIEB	
C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1	9042073	JGBBUXCVILTCGN-LBPRGKRZSA-N	455.337	4.190	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Cl)c3)oc12	9046741	BZBUSNDPOHCMIX-MRJHHRETSA-N	468.937	4.468	30	40	JIEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccc(OC)cc5)c4ncn3n2)cc1	9061282	VGLYQAMWSFEQEZ-UVHMKAGCSA-N	456.506	4.253	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccc(Br)c1	9071595	PIFBTSGPISXQTD-GHNGSUTGSA-N	463.397	4.274	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1	9280842	DJGCAFICRCBBJK-LJQANCHMSA-N	493.541	4.205	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	9292702	XYUQXXKSMADYRP-VWLOTQADSA-N	486.524	4.420	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(/N=C/c2ccc(OC)c(OC)c2OC)c1	9440222	PBUJZSDOZXYJAU-KOEQRZSOSA-N	475.611	4.094	30	40	JIEB	
CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1[C@H]1CC=CCC1	9483386	UYLABOBBWPHWCI-CCLHPLFOSA-N	464.654	4.355	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1F	9969628	HEEVOMYQHYZNDN-HSZRJFAPSA-N	461.493	4.074	30	40	JIEB	
C[C@@]12C(=O)N(/N=C/c3ccc(Oc4ccccc4)cc3)CC(=O)N1CCc1c2[nH]c2ccccc12	12662034	IXWKIZOYGUXZIX-KUFLNJEKSA-N	464.525	4.436	30	40	JIEB	biogenic
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1	16157787	XJHRNGNKQGIMDW-KOEQRZSOSA-N	480.567	4.228	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1	20233219	WIMCCOZJMCNCDA-QFIPXVFZSA-N	454.954	4.435	30	40	JIEB	
COc1ccccc1Nc1nc(Cl)c(/C=N/N2C(=O)N[C@@](C)(c3ccccc3)C2=O)s1	23097317	ZYPBPGUGTZVUQW-IIHIVLJSSA-N	455.927	4.350	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C(F)(F)F)cc1OC	27842891	CPXYQBNPVMPFQY-AQTBWJFISA-N	472.419	4.232	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)c1	32503899	MQPAALVLRXZHPE-PZZZIOLDSA-N	469.415	4.146	30	40	JIEB	
CCCCCCCc1ccc(C2=NN(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1	100225033	WZKQGMNRPOVNOY-UHFFFAOYSA-N	498.631	4.371	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1	102771356	WQFRMIKYADQRLS-IIHDFJPDSA-N	455.510	4.380	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	106756079	KLQLQEBTKFJKFX-ATVHPVEESA-N	495.395	4.071	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC	408899379	OVSSAUDQOIDANE-UYRXBGFRSA-N	482.920	4.206	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409034156	GZFIBAIMRYSGDN-UMDHDWCXSA-N	454.726	4.004	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	409125823	FZQKEIDUMSGQJX-UHFFFAOYSA-N	457.486	4.078	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OC	409166945	HCAAIFXZVQYCQY-SRZZPIQSSA-N	496.541	4.226	30	40	JIEB	
Cc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1Cl	409381929	PBZGLFNDOIKYSV-FSJBWODESA-N	451.748	4.399	30	40	JIEB	
CC[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409403600	AEWOTAARLPUETJ-VCSATFKPSA-N	481.774	4.429	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(Br)c1	1531325584	WARNOBHFGKEQFI-UFFVCSGVSA-N	465.145	4.462	30	40	JIEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1)N1C(=O)c2ccccc2C1=O	825138	PPMPHVRMOJQRCB-PVPASAESSA-N	471.469	4.116	30	40	JIEB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl	8590009	HNCFXRNCWJXZCY-OAQYLSRUSA-N	467.905	4.023	30	40	JIEB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1	8815781	MVJSRLRHIVEYAA-AFUMVMLFSA-N	489.535	4.401	30	40	JIEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	9593592	OBSUIOWXVYUYQY-UHFFFAOYSA-N	468.535	4.050	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)c2c1	15920355	KJASFXXGMASJJJ-QHCPKHFHSA-N	458.470	4.296	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(O)cc1)c1ccc(Br)cc1	18068456	BKLVUYZFZJUYMD-LJQANCHMSA-N	451.276	4.333	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20229800	XQDUMCKOEHKZNO-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O	20561648	OOIRTAPAFWUPGL-VTOVKPRRSA-N	499.947	4.013	30	40	JIEB	
C[C@H](Sc1nc2ccccc2n1CCC#N)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	21330837	XIRQNNDQOYRHKQ-KSKOPSKJSA-N	451.596	4.225	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33680593	YWLDCIQVPOVHMG-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
COc1ccc(/C=c2/sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)cc1OCc1ccccc1	35128471	NHYBNRAPHLHVII-CVKSISIWSA-N	493.588	4.130	30	40	JIEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C(=O)O[C@@H]1C2	100759391	FUBSUTQBTFQBSL-RPTFZPHJSA-N	480.693	4.408	30	40	JIEB	biogenic
COc1ccc(/C=N/N(C(=S)Cc2ccccc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1	100925845	KKWHBPLVVGYLDK-UBCTUXONSA-N	457.555	4.233	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	245229054	MANCFNNYXWECCR-CXECOJBNSA-N	454.923	4.006	30	40	JIEB	
COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1OC	408639178	WABXIPBKSSVNOM-UHFFFAOYSA-N	470.576	4.220	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9065114	HTLBGFMQUZLXQR-HOGKFDNTSA-N	499.405	4.387	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	9380715	XUHDTXXGWYYPEJ-JOCHJYFZSA-N	468.506	4.163	30	40	JIEB	
O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	9454955	MUBMWBWAGRDPCT-UHFFFAOYSA-N	498.526	4.252	30	40	JIEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1	23573520	KLPFYJTZGOCOQP-DEOSSOPVSA-N	489.597	4.203	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634703	AIVNJZQTNCBTFI-LHUFXSHWSA-N	489.833	4.491	30	40	JIEB	
C#CCOc1ccc(CCNC(=O)[C@H]2CCC(=O)N(CCCC)[C@H]2c2ccc(OC)cc2)cc1	58162709	ZHMZIIUJUWQENI-BDYUSTAISA-N	462.590	4.146	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(Br)c1O	59474903	WWPDHDCRTZAASQ-OPEKNORGSA-N	465.303	4.435	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1	100918157	HJQKAUXUBWDLEK-FCEUIQTBSA-N	476.554	4.406	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	101316639	ZOSWUFSJCIIMDM-FDYMNBFWSA-N	463.024	4.308	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)ccc1OCC(C)C	102175516	OHKTZOBMTRLYRB-CJJGVWJISA-N	492.616	4.174	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	409146556	UQMSKCAFIAKXTJ-JVQGUPLVSA-N	453.498	4.469	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)OC)c1	1531225090	PLDMPENPMURZSS-CAUYNWHBSA-N	486.366	4.324	30	40	JIEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1	2246705	IJPVQWAXEPLOGE-KBVAKVRCSA-N	493.571	4.054	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCc2ccccc2)c1	3631513	IGDLSJVZSKVZCI-LAMXGVLKSA-N	489.568	4.442	30	40	JIEB	
COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1OC	8735642	YGTBYMDIBYVEDQ-PGMHBOJBSA-N	481.599	4.242	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	9313262	TWOLNUBFPUREAF-QILISPFLSA-N	459.502	4.261	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=N)N3N=C(Cc4ccc(OC)c(OC)c4)SC3=NC2=O)cc1OC	9454061	YOPUOVJGETZOEJ-NHIMQZIGSA-N	492.557	4.139	30	40	JIEB	
COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1	9780710	YVGWOWOMKVPNSA-HHHXNRCGSA-N	491.551	4.272	30	40	JIEB	
C/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1	16043831	PVOAZBBCZCKJKS-COWAHFPYSA-N	490.532	4.206	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(Cl)cc1	16805786	IAWXVFYSLGGLJI-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1OC	19943840	UHZKAJWBEKWXFW-SZNDQCEHSA-N	469.559	4.309	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20229989	KMNAMQQOFVAXRK-DEOSSOPVSA-N	499.007	4.429	30	40	JIEB	
Cc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1	21799586	MCTRVOOKLUAUMR-IZZDOVSWSA-N	462.937	4.406	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1	36053466	LLIBYVWJHVWPSG-PMOQBDJRSA-N	495.959	4.282	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101287878	ZPCQBXDRMGDCMD-MRJHHRETSA-N	461.430	4.082	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102864904	KPGDFLDZYDPVOB-NXLSWJSLSA-N	495.576	4.454	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1OCc1ccccc1Cl	222364211	ORYFZRPEIWTRLT-XSYNYJNJSA-N	462.933	4.315	30	40	JIEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC[C@@H](CC)CCCC)S1(=O)=O	224586716	LBCNACGFBCHOBA-KRWDZBQOSA-N	450.601	4.103	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC#N	408788329	CFGVADSLVNBKHN-HXUWFJFHSA-N	464.905	4.382	30	40	JIEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12	2245888	SQSRKBBHHVHZNI-MUFRIFMGSA-N	474.565	4.376	30	40	JIEB	
N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2445732	KNSMZPRPPITINS-QHCPKHFHSA-N	463.541	4.307	30	40	JIEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1	8818446	NHVSDOBGLMNTPY-LGJNPRDNSA-N	477.366	4.484	30	40	JIEB	
Cc1ccccc1Nc1c(C#N)c2c(c3nnc(SCC(=O)N4CCCC4)n13)COC(C)(C)C2	8993040	QZYLLOOFBGVRHS-UHFFFAOYSA-N	476.606	4.219	30	40	JIEB	
COc1ccc([C@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC	12371260	BTWIUJSVDQBTAW-GFQWBHFJSA-N	497.526	4.089	30	40	JIEB	
COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)N3)c1	12377947	JMSRYDNNARHFBQ-QHCPKHFHSA-N	462.506	4.002	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)cc1	15920455	FPGAUYYAQLELLV-RUZDIDTESA-N	483.524	4.401	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	16735532	RQOGNVAVMGANHH-DEOSSOPVSA-N	482.577	4.068	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)c2ccccc2I)C(C)(C)c2ccccc21	17721601	NAKYXRBIDZBXJE-UNOMPAQXSA-N	461.299	4.329	30	40	JIEB	
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1	22531444	HRGUJOBAIQOBOZ-DJKKODMXSA-N	451.302	4.037	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)nc2)c1	32873921	ZQQLJSKFFLTVDA-UHFFFAOYSA-N	462.575	4.315	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	33774897	ZPGIEKONTDXIEL-BGXPRYDISA-N	455.551	4.040	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl	35395971	JYOQBPHZMZXAHI-LGZJRCCHSA-N	496.000	4.388	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1	102536390	JVPOUZJSWWDSHZ-JBCNATCCSA-N	457.910	4.415	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102860456	ATWDMNFTPSEBRN-AYWGPLOBSA-N	495.963	4.456	30	40	JIEB	
CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3C2)C1=O	103169518	NTPNSKLZWVYKGK-WWURSIHSSA-N	472.622	4.484	30	40	JIEB	biogenic,in-vitro
COc1cc(/C=N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	195549393	NIBRQWLUQHXOSY-FRDSYDCOSA-N	455.599	4.331	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)s1	224214122	CUHZGLNOUJGPMF-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)s1	225807492	IHTGQSMAVNQORX-UHFFFAOYSA-N	474.633	4.213	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1)[C@@H]1C[C@@H]31	409086861	XEAYQRQJRHFFEX-FFBMYSOHSA-N	477.358	4.415	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc12	409318540	WMBXNEVAMFWKCT-UHFFFAOYSA-N	493.361	4.011	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1	409357150	JCSYIQLKAZGYOC-UHFFFAOYSA-N	480.318	4.334	30	40	JIEB	
O=S(=O)(NC[C@@H](Sc1nncn1/N=C/c1ccco1)c1ccccc1)c1ccc(Cl)cc1	3227103	VRRRMWBHILWWGV-FINLKQIMSA-N	487.994	4.219	30	40	JIEB	
C=CCOc1ccc(/C=C2/N=C(c3ccccc3I)OC2=O)cc1OC	3373284	HTGWMWSDPRQROK-LFIBNONCSA-N	461.255	4.209	30	40	JIEB	
N#CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1	3456393	XSTZRSBBYNJGBN-UHFFFAOYSA-N	458.518	4.233	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)/N=C2\N=C3C=CC=CN3Cc3ccccc32)c1	6250857	LALDWCLHNZRZNR-WCTVFOPTSA-N	498.564	4.381	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N=c1s/c(=C/c3ccc(F)c(F)c3)c(=O)n1[C@H]2c1ccc(F)cc1	8433062	QYJINNTYHPAUSF-IOKRJLGCSA-N	468.500	4.022	30	40	JIEB	
C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)c2ccccc21	8816252	WXPMCZWPVAJNNI-HYARGMPZSA-N	459.527	4.348	30	40	JIEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C	9073656	AXLIPNOTRZCOGJ-QHCPKHFHSA-N	481.593	4.072	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1	9109360	YWBDTIKTJHASFI-OAQYLSRUSA-N	493.541	4.189	30	40	JIEB	
CCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222239	KTVRFEPSYLHWBW-SGWCAAJKSA-N	490.361	4.133	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nnc1-c1ccc(Cl)cc1	9222774	RRCHASVWAHGRPQ-UHFFFAOYSA-N	485.009	4.479	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)cc2)s1	9459188	RSHYBJPLHZCPNP-SFHVURJKSA-N	469.906	4.054	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	9850505	IHKZISOBEFUJNQ-UDWIEESQSA-N	498.513	4.422	30	40	JIEB	
O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccc([N+](=O)[O-])cc1	15952679	CJKFEANMHBSJKE-UHFFFAOYSA-N	485.362	4.063	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	16805650	OPDCWMANXOSYFL-RUZDIDTESA-N	494.588	4.107	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc(F)c1	20219800	DPZYHJVUYZLION-HSZRJFAPSA-N	464.541	4.092	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nnc1-c1ccoc1C	23043136	QKVJIWOGZWVWAO-SFHVURJKSA-N	480.594	4.232	30	40	JIEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	23820270	NKHUZPXMMWIROE-UHFFFAOYSA-N	474.483	4.115	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccco3)c2c1	35165375	UUHJZENMKJMAPM-QHCPKHFHSA-N	487.468	4.499	30	40	JIEB	
O=C(C[C@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1	101695518	RWBFIQFGYFLDPE-HZYJKNPPSA-N	483.546	4.048	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	102523937	SJWNMVXPTGZCIQ-NHFXJNLRSA-N	484.325	4.297	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1	102866835	TWLJAFXDTAYUOL-NPJIAGGLSA-N	494.588	4.010	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	105422794	RFJWHYIMVCMRNC-FLGGMUODSA-N	475.501	4.104	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccccc1C#N	106756948	XCXQZOMUWLEBTI-UCQKPKSFSA-N	491.569	4.195	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1	223701990	BTZGXHYSDLEPQT-ZDUSSCGKSA-N	481.452	4.306	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC	408575029	VPCLWCRECFWQKS-NRFANRHFSA-N	456.499	4.236	30	40	JIEB	
C#CCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]	409030627	GWWXYCHUICSRPJ-GEVRCRHISA-N	466.107	4.083	30	40	JIEB	
C#CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	409232587	ABNGDZQOOWQNFL-LFIBNONCSA-N	478.673	4.054	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(OC)c1O	409239686	IKSBMQMHIGVJAR-WOJGMQOQSA-N	458.923	4.458	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C	409295188	QCLDCBVXGRKWLS-UHFFFAOYSA-N	450.340	4.406	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409362339	UFFHMYNOUDQYDR-NRFANRHFSA-N	493.589	4.020	30	40	JIEB	
N#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409407862	VRVIHORUSLDUIL-UHFFFAOYSA-N	459.849	4.410	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	2771899	CJLDWGVRGQTMKV-OSPHWJPCSA-N	483.586	4.404	30	40	JIEB	
C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	8834182	NSCBVUSXKIDUKI-ZEYSCXRRSA-N	461.565	4.043	30	40	JIEB	
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9120007	KZGQJVGNRBUIBK-AFUMVMLFSA-N	455.565	4.216	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	9311098	RTAUOYZSBKLGTA-WOJGMQOQSA-N	452.894	4.034	30	40	JIEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cs1	9671664	YTOKLQHYKMTLIX-UHFFFAOYSA-N	463.581	4.042	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)cc1	32505167	ZHPRZFDUJNOPDX-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55412879	NBHYYZAJEUZGFA-IRLDBZIGSA-N	457.578	4.148	30	40	JIEB	
C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I	59105883	QFWQUOZLBBRNBS-GZTJUZNOSA-N	478.286	4.334	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC	102642854	OBSCDSMUWGWNKJ-IIHDFJPDSA-N	495.572	4.266	30	40	JIEB	
C[C@@H]1CC(=O)N=N[C@@H]1c1ccc(NCC(C)(C)NC[C@@H](O)COc2cc(Cl)ccc2C#N)cc1	263589305	ICQFGAKVDMAKCK-WONHAXNMSA-N	484.000	4.491	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(C(F)(F)F)c3)o2)cc1	408786467	QIYBZDIUHMNEDO-XODNFHPESA-N	487.434	4.481	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(OC)c1	409277243	AKEMPQWZGYTJHR-UHFFFAOYSA-N	495.171	4.470	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409278612	FADGTLMIGMYXIP-UHFFFAOYSA-N	485.382	4.010	30	40	JIEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1cccc(F)c1	409341384	BIIWDOYMPITWBZ-WNFQYIGGSA-N	469.357	4.370	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O	2108084	PFSGLABOSYFALW-ROTLSHHCSA-N	476.481	4.451	30	40	JIEB	biogenic
CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2259829	MIHOGCMTPQFGMR-HXUWFJFHSA-N	463.969	4.416	30	40	JIEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)c1ccc(Br)cc1	9244758	JSVHWBBRFBSTCP-PPAWOMOGSA-N	450.745	4.297	30	40	JIEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)cs1	9634855	KJSVWDAPLKLPPC-UHFFFAOYSA-N	471.560	4.442	30	40	JIEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1	16200690	CYQIVFYUNASIBW-UHFFFAOYSA-N	485.949	4.429	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102704380	WSZKKMYQDRATSY-AYWGPLOBSA-N	478.501	4.414	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	102873649	KODBFBSCZIMPLQ-NPJIAGGLSA-N	496.604	4.117	30	40	JIEB	
C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1	225754702	PIYZLVJMKWZFSN-UHFFFAOYSA-N	485.374	4.463	30	40	JIEB	
COC(=O)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1	409296118	SGQOFDHMQFSDHN-UHFFFAOYSA-N	453.454	4.244	30	40	JIEB	
COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)=O	409305795	OKWHYMDPXVZXAR-UHFFFAOYSA-N	472.339	4.273	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1OCC)OCO2	1531342948	SLRUNUWABYOKID-FOKLQQMPSA-N	458.312	4.121	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	2236885	HBMMDVYZAIUGCU-UXVYDAHRSA-N	456.907	4.293	30	40	JIEB	
CCCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@H](c2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O	2281622	QKPUEKZTQUSDCC-FQEVSTJZSA-N	489.959	4.014	30	40	JIEB	biogenic
CCCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4766403	OHUIPELXQNKFEU-BTPZQINSSA-N	469.578	4.430	30	40	JIEB	
C=CC[C@@H](Cc1onc(C)c1I)c1onc(C)c1I	8496067	MLELANYJVHCXPX-VIFPVBQESA-N	484.075	4.391	30	40	JIEB	
COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC	12321498	IMIRGKNDWFKLGP-PRWKNARSSA-N	454.508	4.136	30	40	JIEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)c2ccccc21	28182849	OAZWAECLWGNUCO-IWIPYMOSSA-N	450.535	4.078	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)c1	32505157	YBKHSINFRSAXCP-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1OC	58884186	VGXYOGKHHVHZJR-UPJKQUEQSA-N	474.517	4.379	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311917	VGBCFYXDVOQZKI-MGKMZIABSA-N	489.833	4.491	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O	102928947	BPOBECBDBALHPW-WBMUNJTESA-N	471.509	4.346	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	108992200	SBEYKUWSWQVXLW-QGZVFWFLSA-N	495.605	4.093	30	40	JIEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c(C#N)c1C1CC1	113562805	RNCBVNCYINTDLP-OAHLLOKOSA-N	458.330	4.016	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21	248291387	TWOLNUBFPUREAF-MSZDEVHKSA-N	459.502	4.261	30	40	JIEB	
Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1	408875362	DUWQGNREUPKWII-PXNMLYILSA-N	480.771	4.167	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1	409125490	MRVRDOBLPUIGFA-FQEVSTJZSA-N	484.346	4.492	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1	649179	FJTZMUWOGWHFBM-DFBJGRDBSA-N	491.540	4.025	30	40	JIEB	
CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1/N=C(\S)NCCCN(C)C	8686295	BCTRYMUJHXPBFT-UHFFFAOYSA-N	450.630	4.256	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	8859896	PFCZFCWFCJTYHO-DEOSSOPVSA-N	499.007	4.429	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(Cl)cc3)oc12	9302062	NDWXSXIWKIQTBF-MRJHHRETSA-N	468.937	4.468	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	9357471	YABFUKFKFUFNQI-VWLOTQADSA-N	496.604	4.269	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br	9720708	DWCGVFKVAYYSFG-XDHOZWIPSA-N	485.359	4.445	30	40	JIEB	
CCCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3c(C)cc(C)cc3C)c2)NC1=O	12559690	ZAZSDRMJIPWNOK-LSCMLXDISA-N	473.620	4.491	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2cccc(C#Cc3ccccc3)c2)c1	12634717	FCHWIIDUESNJMV-UHFFFAOYSA-N	491.613	4.176	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)c2C#N)C1	12814685	CKGGRVHXCDTJKR-NSHDSACASA-N	494.524	4.350	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Br)c2)cc1	16700826	TWFJFGJZGSCHOX-FQEVSTJZSA-N	474.351	4.463	30	40	JIEB	
COc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(OC)cc4)n4c3CCC4)n2)cc1	27526135	DWPFJGQSHYULKX-UHFFFAOYSA-O	461.567	4.168	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c1	44859259	MAAZDKUAZGHEMD-XMMPIXPASA-N	458.518	4.483	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)NCc3ccccc3)c(OCC)c2)SC1=S	408572757	IBNMTRVCWDBJRU-STZFKDTASA-N	468.600	4.168	30	40	JIEB	
CN(C)c1nc(N/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)nc(Nc2ccc(F)cc2)n1	408721308	OJNFQEUKWXLXFY-DHRITJCHSA-N	461.457	4.225	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br	408874882	BSSJINPMPJCYMI-WQRHYEAKSA-N	489.322	4.275	30	40	JIEB	
CC[C@@H](C)Oc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408910525	KSGVTDIHXBZYMH-ISZXUTBVSA-N	470.267	4.226	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409233954	UXHOJHCXALCDBV-WOJGMQOQSA-N	457.324	4.424	30	40	JIEB	
C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409292233	SOVUZGFBCUYUCD-UHFFFAOYSA-N	474.742	4.278	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cnccn1	2376418	OMDPCUCFUCIHCB-UHFFFAOYSA-N	454.865	4.324	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3Br)ccc21	9166806	SEJCMZUCYQGCHS-UHFFFAOYSA-N	465.369	4.188	30	40	JIEB	
CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2ccc(Br)cc2c1=O	9988394	KNRMOKRROXKWOF-UHFFFAOYSA-N	477.771	4.435	30	40	JIEB	
O=C(O)COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1	12349874	LUAVCSJCYRIOBA-XDHUDOTRSA-N	497.507	4.180	30	40	JIEB	
CN1CCN(C(=O)CSc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])CC1	15913301	KRIXEBJCLUIZCN-UHFFFAOYSA-N	495.442	4.343	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(OC)c1	20029562	LGGMAADGYYNWDD-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1	32639403	AVEDSXRXYHYZSU-LKRFJQRBSA-N	474.913	4.274	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	100974555	YWHIFSWFYDMVSB-ZJQFFYPKSA-N	469.953	4.157	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(C)cc2)nc1C	103930221	DFIPFABVNHNODP-HVESIFNPSA-N	452.488	4.156	30	40	JIEB	
C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408566769	ORYZWFXZCGSNHE-DPPHCXMASA-N	483.952	4.358	30	40	JIEB	
CN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccc(N2CCOCC2)cc1	408929848	OVIXBIAYBTXECV-CGINZGNNSA-N	489.557	4.456	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl	409285009	VWDTWDINFSTZCD-UHFFFAOYSA-N	492.757	4.199	30	40	JIEB	
Cn1/c(=N/N=C/C2=C(N3CCOCC3)/C(=C/c3cccc([N+](=O)[O-])c3)CC2)sc2ccccc21	585139691	NFIPSXQKVBCELC-QPGIZFFXSA-N	475.574	4.498	30	40	JIEB	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	714601	IZKZYBQBYPLURR-HXUWFJFHSA-N	486.446	4.388	30	40	JIEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc2ccccc12	997667	OKMREVODULMODP-UHFFFAOYSA-N	455.547	4.141	30	40	JIEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1	12421287	UBUNAVXJGQOFRX-KRWDZBQOSA-N	466.563	4.255	30	40	JIEB	
Cc1cc(N/N=C/c2ccc(N(C)CCS(=O)(=O)OCC(F)(F)F)cc2)nc2ccccc12	12524503	SUEHHEGCNLZOSM-VULFUBBASA-N	480.512	4.334	30	40	JIEB	
Cc1ccc(-n2nnnc2-c2cn(/C=C/C(=O)c3ccc(F)cc3)c3ccccc3c2=O)cc1	16311483	QKNOWSGZMBSFDD-CCEZHUSRSA-N	451.461	4.445	30	40	JIEB	
COc1cc2c(cc1OC)C1=CC(C(F)F)=C/C(=C3/C=C([N+](=O)[O-])C=CC3=O)N1C(C)(C)C2	25179595	ADDHJFVNSLKQIP-HTXNQAPBSA-N	456.445	4.440	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1	26688728	GMPGAYNHAVRCFB-HZHRSRAPSA-N	456.593	4.439	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1	32503908	STAQWONVCPXLFX-PZZZIOLDSA-N	469.415	4.146	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635147	SHZAUBNSWCPJAX-NMQZXRHPSA-N	471.442	4.021	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C(C)(C)c2ccccc21	32910417	MNWPDBPAPYNKKS-UQQQWYQISA-N	479.536	4.423	30	40	JIEB	
O=C1c2ccccc2C(=O)N1c1ccc2nc(Sc3ccc(/C=N\n4cnnc4)o3)sc2c1	59483292	HUZVHGXFKQIUAK-MRUKODCESA-N	472.511	4.315	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1	100302491	AEQRFIBCXXEWNK-SMFRVFQSSA-N	477.358	4.415	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973827	HTXDFVYSCIWEHX-QUUARBKMSA-N	461.996	4.253	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302327	OPKWLDODSRWIPU-WHFQQUSYSA-N	463.024	4.308	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1	102491101	WYVXEGWCSSXYEN-WOOAAIBNSA-N	478.526	4.263	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1	102930768	HQKXJNMBLHODTF-JBCNATCCSA-N	451.910	4.057	30	40	JIEB	
O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc([N+](=O)[O-])c1	408748895	IUHRNPYGDXPMRX-RIYZIHGNSA-N	451.245	4.091	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccccc1	409144494	FUXJPELXOBOWDT-FQEVSTJZSA-N	484.346	4.492	30	40	JIEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(C)cc3)c3nc4ccccc4nc23)cc1	2249376	KIKCBCSPGIQCAV-OKCVXOCRSA-N	464.529	4.296	30	40	JIEB	
COc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1OC	2393432	VTQLHGHHHBQNLQ-RWPZCVJISA-N	466.501	4.318	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	2771900	CJLDWGVRGQTMKV-MZNJEOGPSA-N	483.586	4.404	30	40	JIEB	
N#Cc1ccc(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1	3253217	QTTXKJYKJKWPLS-UHFFFAOYSA-N	471.332	4.479	30	40	JIEB	
Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)Nc3sc4c(c3C#N)CCC4)C2=O)cc1	3295754	VOBVCYCXMUAREK-UHFFFAOYSA-N	484.581	4.159	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8779530	BBXWMBWXMRYLSG-HSZRJFAPSA-N	484.980	4.039	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1	9359052	XYXDBKSWQLUMSV-RUZDIDTESA-N	496.604	4.500	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	15920295	AGSQOESLLHLCQX-DEOSSOPVSA-N	493.512	4.135	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCC)cc2)cc1	16734476	SUSTZAUJDSLZAT-HSZRJFAPSA-N	451.519	4.265	30	40	JIEB	
O=S(=O)(c1cccc(-c2csc(N/N=C/c3cccc4ccccc34)n2)c1)N1CCOCC1	18210322	CMYAINOMYRRFOV-PCLIKHOPSA-N	478.599	4.430	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F	20328538	VYMDSLJKRYLBKI-OSPHWJPCSA-N	466.553	4.459	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1Cl	102929975	MWNFKZAMTLHGLE-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1	105509204	SIMQRHSZUBTHLJ-WSDLNYQXSA-N	467.394	4.445	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1CC=C	408853173	ZDGQIWDIQLORIJ-DEDYPNTBSA-N	493.357	4.473	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC#N	409294023	KPUULLVMQOAGDD-UHFFFAOYSA-N	490.701	4.068	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1	409353728	QKFMATLKJLRMEP-UHFFFAOYSA-N	478.436	4.009	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC(C)C	409406640	KOYDRPZSSZWKMW-LWWSYDQCSA-N	467.747	4.039	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	1531332657	RUFLYMGPAUTUQW-LSHDLFTRSA-N	473.283	4.021	30	40	JIEB	
COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)ccc1O	6015647	ABWBPOROAZKZIP-GKVSMKOHSA-N	471.513	4.389	30	40	JIEB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)cc12	11478763	TZAKMQHOAWXGQK-HNNXBMFYSA-N	454.527	4.423	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c1	15184416	FKMRQKHOBKRNFY-SFHVURJKSA-N	458.547	4.208	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)c(OC)c1	16713770	LRYULYJEKJCFNX-XMMPIXPASA-N	483.561	4.359	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1O	59105924	IJDQSUSJWJBVLE-RIYZIHGNSA-N	470.263	4.036	30	40	JIEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(OCC)cc1	66091538	DDMDCPQEKYXICA-HSZRJFAPSA-N	453.535	4.489	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc2c(c1)OCO2	96737107	BAOIEPUADZMCFT-LRWZUSMTSA-N	476.352	4.158	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102717095	BNCAAOBMZXAZJL-HVESIFNPSA-N	484.555	4.325	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1Cl	102866533	WUZNGGIDLPVBFW-NHFXJNLRSA-N	455.898	4.040	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O	409123482	GNFVENWCFZQTSW-LICLKQGHSA-N	488.294	4.024	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O	409278168	CZVXDOZIOIHOAH-CYBMUJFWSA-N	488.338	4.025	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)cc1	1531255953	YPFCMDSVUUZSOG-GVVHJBEISA-N	486.366	4.495	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1	1019368	LLIBYVWJHVWPSG-PTUXOGIPSA-N	495.959	4.282	30	40	JIEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	1870685	CRAKZBOUIWFTFI-VULFUBBASA-N	457.494	4.020	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC(C)C)c(OC)c1	2487015	ALDVWZAPISSFQQ-QFIPXVFZSA-N	458.580	4.500	30	40	JIEB	
COc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)cc1OCc1ccccc1	3280546	NHYBNRAPHLHVII-YSMPRRRNSA-N	493.588	4.130	30	40	JIEB	
COc1ccc(-c2nnc(S/C(=N/Nc3ccc(Br)cc3)C(C)=O)n2C)cc1	8964373	HCBMORSOYYARIW-PTGBLXJZSA-N	460.357	4.360	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	8984146	OHNRHVBJBMGEPX-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC	9244262	DJJBRAFYJXGBCQ-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1	9424732	AIKBMYMSIXUXAP-VWLOTQADSA-N	471.509	4.287	30	40	JIEB	
Cc1ccc2nc(-c3ccc(NC(=O)C[C@H]4S/C(=N\C[C@@H]5CCCO5)NC4=O)cc3)sc2c1	9612924	OELLIRMLLWIBMN-FXAWDEMLSA-N	480.615	4.367	30	40	JIEB	
N#CCc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1	12521803	VZDFNCIPMCURJA-UHFFFAOYSA-N	469.526	4.460	30	40	JIEB	
C[C@@H](CNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1ccccc1	13039908	XWVAZRGLCNTUBI-IBGZPJMESA-N	487.581	4.366	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(I)cc2)ccc1OCC(=O)N(C)C	13137727	CSRFRJFXANSBPV-VZUCSPMQSA-N	479.314	4.053	30	40	JIEB	
COc1ccc(NC(=O)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)cc1	14671901	AAVWSWKZLQPJST-UHFFFAOYSA-N	487.564	4.424	30	40	JIEB	
COc1cc(Br)c(Br)c(/C=N/c2ccc(NC(N)=S)cc2)c1O	16194676	HUZOHWURXRXRSJ-FBCYGCLPSA-N	459.163	4.332	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2cc(OC)ccc2OC)cc1	20229504	LQXNHKCFDALJBW-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20230113	KXXUODSVCCEZMO-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309988	GTZJFKAKFMOKIX-DEOSSOPVSA-N	464.562	4.104	30	40	JIEB	
CCN/C(=N\c1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	100075057	LUCSACMYNBXNRS-GOSISDBHSA-N	459.955	4.097	30	40	JIEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCCCc1nnc2ccccn12	218379298	XJCKUQKMJWOPPM-UHFFFAOYSA-N	479.009	4.431	30	40	JIEB	
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)sc2c1CC[C@H](C(C)(C)C)C2	408599841	MGGJCCRZYZJECQ-KRWDZBQOSA-N	499.633	4.203	30	40	JIEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)cc1OC	409219568	NZKJVNKSTUYECK-YBFXNURJSA-N	486.343	4.389	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC	409252507	SHMXFDPSJJKWKI-LICLKQGHSA-N	476.476	4.282	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409355819	FDOIKNWXECJLMC-QGZVFWFLSA-N	494.577	4.211	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	8818198	YUANQLKVSOLZQV-CJJGVWJISA-N	492.616	4.351	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccnc2)cc1Cl	9067382	BSMGNQDCTLSGLF-MOBKVPTQSA-N	471.985	4.287	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2cccs2)nn1-c1ccccc1	13128498	MNGVWFPFXPLZJD-UHFFFAOYSA-N	491.598	4.324	30	40	JIEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCN(c5ccccn5)CC4)c3)c(=O)c2c1	20721560	UOYDABQJQDAPDU-UHFFFAOYSA-N	495.583	4.006	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33378937	FGPSXQWDTJKYFY-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
Cc1nn(-c2ccc(Br)cc2)c(C)c1/C(O)=N/S(=O)(=O)c1ccc(F)cc1F	78564570	IDQDTQVEDUOMNX-UHFFFAOYSA-N	470.295	4.223	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC	102549299	BNXXSGAEWRIQPQ-AYWGPLOBSA-N	453.535	4.188	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1	102714257	JNZBCVFPMNJNQH-ZHHPLPSFSA-N	453.535	4.249	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1	102883031	JYZRSMFCDLPWCU-HOGKFDNTSA-N	487.936	4.424	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102896879	JPHRGWHNXAINQY-SBXHHDGASA-N	459.473	4.261	30	40	JIEB	
CN1c2ccccc2C(C)(C)[C@]12CC(c1ccc3c(c1)S(=O)(=O)c1ccccc1/C3=N\O)=NO2	102908582	GBEJJRQYAFJIPW-GAPOMRBKSA-N	473.554	4.308	30	40	JIEB	
C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCC=C)c(Br)c2)C1=O	409045343	GHKWDJWYNKGLKZ-LCYFTJDESA-N	457.143	4.446	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(OC)c2)C1=O	409052545	UTLGGCFAVMRFMU-PDGQHHTCSA-N	473.934	4.219	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	409128606	SKLSROWUSBJXBN-UHFFFAOYSA-N	491.613	4.362	30	40	JIEB	
Cc1ccc(N2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1	3172141	RZSNXMBATMYPJB-CIAFOILYSA-N	453.178	4.382	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2	3402689	QTLZBTHJJJDVNU-UHFFFAOYSA-N	454.508	4.419	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1cccc(F)c1	9428398	XAWZAZYLGASPCG-JJXNMMKVSA-N	497.333	4.411	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H]3O[C@]132	12882645	XTMOUXNONBYIGC-GVOACYSPSA-N	460.014	4.149	30	40	JIEB	biogenic
CC(=O)/N=C1\S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(F)cc1	16138772	DRKONQKYJHWPDB-AEPKTBMXSA-N	463.284	4.340	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1	20149683	YIWHRASKCWXTNI-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635367	UFYFXTIRJCDFSN-PKBLUPHSSA-N	469.415	4.228	30	40	JIEB	
COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	104082804	SWIZCIPHBXHUKS-JBCNATCCSA-N	475.413	4.138	30	40	JIEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(Br)c1	408740476	GGUNBEMIGIEFOK-FCQRQVBFSA-N	495.196	4.286	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OC	409320397	BAOHDNDKMQIXIS-HUUCEWRRSA-N	486.366	4.495	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OCC	409327862	XIEQWOHVIZOACA-HNNXBMFYSA-N	486.366	4.324	30	40	JIEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O	1531382699	HMNFGYPMQRPEJE-AKBIMGJMSA-N	457.486	4.196	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1	649087	CLSAXZGVICRULU-CJAUYULYSA-N	463.530	4.334	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	1059290	VZPWFMJZAKCGLW-HXUWFJFHSA-N	486.446	4.388	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)c(OCC)c2)cc1	8837540	HNAZQNZOQFWMGB-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
CCOC(=O)Cn1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)c2ccccc21	9311777	UBTTXJOJTDVDDB-JUMVDPBBSA-N	463.559	4.455	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1OC	9380570	IGGNPVALKXEHSX-QHCPKHFHSA-N	469.534	4.026	30	40	JIEB	
CCCOc1c(Br)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	9415281	WKRDYDYSRCCXCY-IZZDOVSWSA-N	482.396	4.393	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)cc1	12319861	ZGFHWTLTOVWDJR-YTJPUZGESA-N	451.563	4.484	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)c(C)c3)N(C)C2=O)cc1	13838603	VFLVZKVPRMBNMB-UEAMBXKFSA-N	459.955	4.415	30	40	JIEB	
CCOC(=O)c1c(/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)sc2c1CCCC2	16683077	YKASBVWKPHUEQV-KJXVGZKYSA-N	458.561	4.414	30	40	JIEB	
Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)N2CCc3ccccc32)n1	20636367	PPMFGARCMFQFDN-UHFFFAOYSA-N	486.395	4.075	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)c1	32503901	MQPAALVLRXZHPE-VDJQIKDNSA-N	469.415	4.146	30	40	JIEB	
C[C@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N	36031879	YIBDASOQNGOKSZ-XNQRSIRDSA-N	468.433	4.162	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1	100822386	RUWHEBZPTCVEMQ-MEFGMAGPSA-N	460.511	4.372	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cc(Cl)ccc1Cl	101589171	ZSWVEOKFTBZKTA-DPFXTCQJSA-N	452.319	4.282	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102492653	MMDSPOXEWRRQKK-HOGKFDNTSA-N	459.458	4.405	30	40	JIEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCN(CC)CC	102523612	ZVAYRRMZRYGNFD-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br	108151541	MSHOSQPGQVKCAT-ATVHPVEESA-N	465.369	4.063	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC	409134732	PLCQJZZQUBEZOB-XSFVSMFZSA-N	494.544	4.110	30	40	JIEB	
Cc1cc(Br)c(NC(=O)COc2ccc(/C=N\N3C(=O)CSC3=S)cc2)cc1C	409342125	BRCHDHOUZATQLP-AFPJDJCSSA-N	492.420	4.278	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC#N	409355249	BXUWYZYJEKHWGX-YVLHZVERSA-N	491.447	4.080	30	40	JIEB	
C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O	1531382932	STGFOVVEZMLIHB-LQKURTRISA-N	469.497	4.146	30	40	JIEB	
C=CCn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)nnc1-c1ccncc1	1016800	QJUAXOYNEOZHPE-GOSISDBHSA-N	460.519	4.182	30	40	JIEB	
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	2297273	PYCPEBSSDYZMFY-IBGZPJMESA-N	481.478	4.312	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	3639930	MIWPICCFXYYMAA-FDDCHVKYSA-N	481.570	4.086	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4789230	PXZHVBDNQFBZRQ-OWSXEPHWSA-N	499.604	4.058	30	40	JIEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CSc5ccccn5)c4)cnc3c2c1	9335005	YPYCHOILJJNIRK-XODNFHPESA-N	471.542	4.465	30	40	JIEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccccc1C(F)(F)F	12413017	FGSXXPJBZQWKOH-HOIFWPIMSA-N	457.448	4.499	30	40	JIEB	
C=CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	12983505	HQTPJBXOHQXWJT-UHFFFAOYSA-N	462.877	4.183	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC	13803692	KMZWTJCXFNWQMN-UHFFFAOYSA-N	454.552	4.100	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OCc3ccccc3)c2)o1	19938529	YMTGTTFPEPWUMC-DEOSSOPVSA-N	460.530	4.307	30	40	JIEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	23872991	QXNRGOBFQQPFKT-SFHVURJKSA-N	461.868	4.069	30	40	JIEB	
CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N\Nc3ccccc3C#N)C2=O)n1	100074962	SGRAPWNTYHARRE-NHFJDJAPSA-N	473.518	4.439	30	40	JIEB	
O[C@@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF	100238853	IMAXLOATSYHDEV-LBPRGKRZSA-N	477.314	4.300	30	40	JIEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	100936779	DCAHHKIMAPPEGZ-MFPABFFJSA-N	450.969	4.062	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)c(OC)c1	102891696	MPFZVVSVFNWJDJ-IUKMQXEJSA-N	489.524	4.048	30	40	JIEB	
O=C(/N=C1\CCCN1c1c(Cl)cccc1Cl)c1cccc(N2CCCS2(=O)=O)c1	104459822	KEUYSUGCFWKWHA-PTGBLXJZSA-N	452.363	4.372	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)NC1=S	408902330	HMMATPZEQCBCOB-KGENOOAVSA-N	458.539	4.240	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1	409346166	LFIOSKKFKGUAAH-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
CC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c(C#N)c1C	409384991	HCHAOUAQZZYHOQ-UHFFFAOYSA-N	462.940	4.477	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1	679227	VRZVWFNXTWSXQZ-XDHUDOTRSA-N	451.494	4.378	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1	714663	PIHOOHZMRYQAGO-QFIPXVFZSA-N	480.536	4.433	30	40	JIEB	
C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2385170	LSWLYMQUSCDGHA-UGGDBLJYSA-N	463.545	4.195	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccccc1F	2771924	CWXGFRMYVHMEKA-GKVSMKOHSA-N	465.521	4.386	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc2c(c1)OCO2	4766335	SWPLXVNHYBUZQW-AMOXOZGRSA-N	495.572	4.294	30	40	JIEB	
Oc1c(Cl)cc(Cl)cc1/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	8383250	RSQRGONELJROGG-QRVIBDJDSA-N	450.374	4.311	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccco2)cc1Cl	9008429	KTRQNYPJHHURJC-JBCNATCCSA-N	460.958	4.485	30	40	JIEB	
Cc1ccc(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c(C)c1	9208702	ZTFZRJWYOJUTOE-LJQANCHMSA-N	464.595	4.084	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9271187	MPKGJQPFYUGKMB-MOBKVPTQSA-N	454.954	4.278	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCCC)cc2)cc1	9339617	OUAGWBJICIZZDA-IUKMQXEJSA-N	478.589	4.414	30	40	JIEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccccc2)cc1OC	9429790	CAPFYHVLWNHSQB-NRFANRHFSA-N	454.486	4.340	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)c2C#N)C1	10220684	SMWVXLJOWMUVOO-OAHLLOKOSA-N	469.588	4.411	30	40	JIEB	
CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1=O	13114611	KVHLEJCFMLSKCM-RDJZCZTQSA-N	453.926	4.260	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O	13843469	APPOXUCHCIMFHK-BPMVYWJCSA-N	497.573	4.356	30	40	JIEB	
CN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1	16189434	RGUJGLMGACFLAT-SBABGQHYSA-N	452.580	4.340	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639252	NJNHSDUOTXBJFL-JLBSRVSVSA-N	489.833	4.491	30	40	JIEB	
N#Cc1ccccc1CSCCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	32802035	MMYUKXCVCLDHTI-UHFFFAOYSA-N	483.947	4.390	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	33691545	KVOBPTPXMJJCEO-WSNNEZGNSA-N	489.568	4.442	30	40	JIEB	
N#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	95953429	RNZXONWCLYRBRT-QGOAFFKASA-N	455.605	4.344	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1	101072327	FGCXHMIXKRZQIF-YDJIHCHBSA-N	466.335	4.158	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1	102647188	AJVNUTVYMSXDET-FYPOKDMHSA-N	478.589	4.172	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	104215829	ZWRSTWYJXQZZGD-MOBKVPTQSA-N	481.936	4.066	30	40	JIEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)o2)cc1	408890683	XOKJKNBLRPNILW-WQRHYEAKSA-N	459.936	4.139	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)cc1)[C@@H]1C[C@@H]31	408918318	JAVFUNDHLIXWFG-RCTKEMKKSA-N	477.358	4.415	30	40	JIEB	
COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N	409070143	KTUSGDOCZMITAO-WSDLNYQXSA-N	457.461	4.378	30	40	JIEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccccc1C(C)C	409339234	FZDSVLPZSOKZPF-FOKLQQMPSA-N	457.577	4.030	30	40	JIEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCc1ccc(I)cc1	409343245	DDWFNXZYZDMPLI-AWQFTUOYSA-N	498.367	4.073	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)cc1O	604405756	VHQOHKAOCSAKBZ-CMBCABCVSA-N	474.465	4.475	30	40	JIEB	biogenic
Cc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C(C)C	13007802	IVJHHFXDAKRPHV-XMMPIXPASA-N	478.593	4.336	30	40	JIEB	
COC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)c2ccccc21	13880953	UPYFFDUYPXLQCG-VCHYOVAHSA-N	470.348	4.468	30	40	JIEB	
C=CCNC(=S)N/N=C/c1ccc(O[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1	19833278	TXYOVJYNLLAAES-YBNTXHARSA-N	485.824	4.176	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl)c1ccccc1	32634901	QCQXLKCVUVOHMH-QNHADNRKSA-N	474.913	4.274	30	40	JIEB	
C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(F)cc1F	32665961	GNZAWRFBGOQFKG-NRFANRHFSA-N	458.486	4.175	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1	82051314	ZUVFLFLCXSNTLA-ACSKOSHFSA-N	460.014	4.150	30	40	JIEB	biogenic
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316604	DSEPIOBYELRKPI-HDLZPDMHSA-N	479.023	4.144	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1	102725643	XFIZMLPBBRYTME-AYWGPLOBSA-N	478.501	4.415	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)no1	102803401	YVZPIUQBWLFPDN-GHNGSUTGSA-N	455.264	4.077	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702951	WRXJPJPVLPPSDY-JOCHJYFZSA-N	468.506	4.387	30	40	JIEB	
C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409299855	SJJCVNYTFPXOBC-UHFFFAOYSA-N	489.713	4.177	30	40	JIEB	
C=CCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409403234	HFLRFIXONWILND-UHFFFAOYSA-N	456.458	4.427	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1	409412211	UCZKRWVHOTWSCF-VWLOTQADSA-N	461.543	4.222	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC	863476	WXYIVUXVHOAUKL-MRDQGFSESA-N	493.556	4.256	30	40	JIEB	
Cn1cnnc1Sc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1[N+](=O)[O-]	3302139	APYWFICQMMTZRS-UHFFFAOYSA-N	454.537	4.329	30	40	JIEB	
Cc1nc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2c(-c3cccs3)csc2n1	3428706	KCLYPAAAUDQZLN-UHFFFAOYSA-N	481.628	4.111	30	40	JIEB	
COc1cc(Br)c(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O	6905810	NQHDXOIAAMLBTH-UBKPWBPPSA-N	490.064	4.188	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3c4ccccc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1	12657604	XMLLZWNUUCKRSG-QJFIYUNTSA-N	463.603	4.276	30	40	JIEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20281383	WHUVGVZDBVAEED-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccccc2)=N1	57401444	AKPZOQCVKFEEQD-UHFFFAOYSA-N	459.369	4.371	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccccc2F)nc1C	102866677	WVOHCXYKQXVFGL-GHNGSUTGSA-N	482.489	4.012	30	40	JIEB	
Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1	102868486	ITKDPWFJPSRALM-HOGKFDNTSA-N	485.521	4.397	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225644600	NFLXPDWGURTEPA-CNNODRBYSA-N	494.407	4.160	30	40	JIEB	
C#CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1OCC	408633701	OQBLMAWPPVISTC-NHDPSOOVSA-N	481.530	4.117	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OCC(=O)O	409068483	ASBIZFZEAVQTKM-UHFFFAOYSA-N	465.546	4.320	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc([N+](=O)[O-])c3)C[C@@H]1C)C2=O	888089057	GDZMKKJLZNLFNK-SAHAZLINSA-N	458.854	4.184	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c([N+](=O)[O-])c1	1531268456	DDISFYCKHNPRIO-WSDLNYQXSA-N	459.300	4.301	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1	872726	MMSLPDOQAGBQDY-DWXRJYCRSA-N	493.556	4.343	30	40	JIEB	
COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@]3(C#N)N(C(=O)c1ccccc1)CC2)OCO4	1619618	PZQWWOMZHVYCES-MHZLTWQESA-N	454.482	4.073	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CC1CCCCC1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F	2199606	KLAVTWIEWAMEKD-QFIPXVFZSA-N	452.473	4.376	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1OCc1ccc(F)cc1	3287485	APGHKXMKDWFKIB-ZMOGYAJESA-N	493.354	4.488	30	40	JIEB	
COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	8427181	SHFDCLVJBCDETR-HZHRSRAPSA-N	474.407	4.069	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	8451894	VXCVAVSWQGYCGY-DEDYPNTBSA-N	450.491	4.004	30	40	JIEB	
Clc1cccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)c1Cl	8694742	SLANIXZGOJJYAS-AFUMVMLFSA-N	488.379	4.321	30	40	JIEB	
COc1ccc(C(=O)OCc2ccccc2C#N)cc1S(=O)(=O)N1CCCc2ccccc21	9315874	PKMSQKMMWREITD-UHFFFAOYSA-N	462.527	4.065	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9334329	NFZPWAICDALMFB-DEOSSOPVSA-N	457.530	4.425	30	40	JIEB	
NC(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1	9435006	KNBLXPJBBQFWCA-IADYIPOJSA-N	466.526	4.128	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2C1=O	9482508	XUYXMBHSAYTIKE-MSXFZWOLSA-N	482.510	4.405	30	40	JIEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)ccc1Cl	32975454	LQSIUPNSSNLETI-IYBDPMFKSA-N	466.962	4.110	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1	101287608	KHXILZHYWFIGOM-SBXHHDGASA-N	456.498	4.277	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	103143836	ALTKEMYHGQEXDS-HOGKFDNTSA-N	468.506	4.150	30	40	JIEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	222314169	QMMUBINOZXWFCU-GFFFBUMZSA-N	482.290	4.004	30	40	JIEB	
C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3OC(=O)/C(C)=C\C)C[C@H]12	253390623	QKRNXYDUTFTSBG-SBIRPVJNSA-N	450.616	4.289	30	40	JIEB	biogenic,in-vitro
C=CCOc1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	408609660	PNJQISZETBDAPW-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
C#CCOc1c(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC	408816799	WQBKOLAHUPUVDF-OAQYLSRUSA-N	470.978	4.244	30	40	JIEB	
COc1ccc(CCNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1	604406009	XPQIMJTXUMWEEP-PWECECGKSA-N	471.937	4.005	30	40	JIEB	biogenic
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3C=C[C@@H]2C32CC2)cc1	1702231	JCUAZJAWKPLIGE-YCAMKHIRSA-N	488.627	4.243	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1OC)N(C(C)=O)c1ccccc1-2	2113711	PDNQYGXNRRMOFP-QFIPXVFZSA-N	450.520	4.278	30	40	JIEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	2439469	RRYQHQFBFBLCAC-UHFFFAOYSA-N	472.954	4.214	30	40	JIEB	
CN(CCC#N)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12	2629782	UWSFQKAAPHWOMP-UHFFFAOYSA-N	452.308	4.193	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC	4765451	PDILVYXZBCURLS-YCASGBEESA-N	467.562	4.184	30	40	JIEB	
COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1ccccn1	9403120	SBLANQULOFQZTJ-AOKXBXCXSA-N	460.559	4.293	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1	10187191	LPBDZWDDPILMOM-FZMZJTMJSA-N	470.041	4.251	30	40	JIEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C2CCCC2)cc1	12786186	WGKOHFWEANQBOV-FDHBPBSMSA-N	467.547	4.296	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1	59399037	RQCIDIHWXDFYID-FYJGNVAPSA-N	456.436	4.025	30	40	JIEB	
CCCCCCCOc1ccc(/C=c2/sc3nc(-c4ccncc4)nn3c2=O)cc1OC	97946487	MYLAJPYJMOBILZ-LTGZKZEYSA-N	450.564	4.119	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1	102067201	VHZDFZMXDUUZMD-YCFYUYSTSA-N	496.629	4.166	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1Cl	102482440	PHNBFXXCEKQRHX-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
COC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccc4cccnc34)c3ccccc3C2=O)cc1	102605800	XYBUKDSABAZLMG-SWKFRHMKSA-N	497.532	4.392	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc([N+](=O)[O-])c1	102737022	ABCLDQRKKJDOBD-VAGBDARLSA-N	493.560	4.072	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	102876899	QRDRPRZWILLYFB-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102894903	AONQCKXSRAIHHS-NXLSWJSLSA-N	466.578	4.103	30	40	JIEB	
O=S(=O)(c1cccnc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	103248799	SKHAYIWUJUGYQK-UHFFFAOYSA-N	482.324	4.151	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCC	408857101	MSSGGBXTSMKEFT-XSFVSMFZSA-N	494.544	4.286	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3O)cc12	409282383	OJEIHQVBNVFQKQ-UHFFFAOYSA-N	456.414	4.314	30	40	JIEB	
COc1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2cc([N+](=O)[O-])ccc21	2642559	QCDWODWWWODGBV-JOCHJYFZSA-N	453.524	4.089	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9339476	WEHLYLFZECJVRW-ZHHPLPSFSA-N	452.526	4.154	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1C	13733837	GJUFQNFMNAHFGD-FQEVSTJZSA-N	465.531	4.043	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)o2)n(Cc2ccc(F)cc2)c1C	14197854	ZLRXZBDHRINSIW-UHFFFAOYSA-N	462.510	4.340	30	40	JIEB	
Cc1ccc(S(=O)(=O)C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1	16951644	UWHDWIIDKMMLMW-ATJXCDBQSA-N	454.464	4.102	30	40	JIEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(Cc3ccccc3)c2CO1	19707000	DJFCOMMOTSZDMU-UHFFFAOYSA-N	466.585	4.358	30	40	JIEB	
CCOC(=O)c1c(C)n(C)c2ccc(OCC#C[C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)cc12	20112666	WWURJHOKBPRJGX-QFIPXVFZSA-N	490.556	4.012	30	40	JIEB	biogenic
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20262772	CNJAFNYKISMTNR-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20263541	ADJOHTDXYLXTAA-OAQYLSRUSA-N	458.580	4.076	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	26532839	WAFTUHKVTDGUJH-JOCHJYFZSA-N	467.449	4.310	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1[C@@H](C)Oc1ccccc1	36631398	SIBYTAFEAGQFNF-MRXNPFEDSA-N	454.552	4.352	30	40	JIEB	
CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)cc1[N+](=O)[O-]	100252115	GQCUAKQGOOHMCW-FQIOEHTJSA-N	499.618	4.408	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1nccs1	100849181	HHQSQGZPARWMIX-NGFMMCKOSA-N	451.371	4.052	30	40	JIEB	
Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1	101650205	UKTOVICRRKFFAC-UFIXSJTLSA-N	479.343	4.190	30	40	JIEB	
O=C1C(=O)N(Cc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102526241	ICNALZIQNAQGPY-JBCNATCCSA-N	459.414	4.125	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1OC	102864949	GHYIXMTZMZHJQQ-MOBKVPTQSA-N	464.905	4.374	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	102872082	AQWWMWXXXLUFPR-MOBKVPTQSA-N	490.468	4.381	30	40	JIEB	
CN(C)c1nc(N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)nc(Nc2ccc(F)cc2)n1	408721284	NVWWRVZDYGIQNF-DHRITJCHSA-N	461.457	4.225	30	40	JIEB	
C[C@H](Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409403661	IUXZXTNXULDQAX-AWEZNQCLSA-N	492.875	4.359	30	40	JIEB	
C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	1757905	YWZDAAWBEIZRMC-CSZVXOJQSA-N	467.606	4.252	30	40	JIEB	biogenic
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2066865	GHBLXZSCAKDKOL-NRFANRHFSA-N	456.495	4.271	30	40	JIEB	
C=CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nc2sc(CC)cc2c1=O	3393754	STATVBPZXQLYNV-UHFFFAOYSA-N	497.602	4.072	30	40	JIEB	
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1c(C)oc(-n2cccc2)c1C#N	17862767	FKOGQIRWIJOXHZ-UHFFFAOYSA-N	455.312	4.032	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	102865339	ARUYIKKIYHHZKI-CRJQIMHWSA-N	478.589	4.172	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1	245284960	VHZDFZMXDUUZMD-AIFLQVKLSA-N	496.629	4.166	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)C(=O)N1C	408929000	GIVCMGVRYFFGLB-SYFXMVHNSA-N	494.354	4.411	30	40	JIEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(Oc2ccccc2)c1	2149334	QPOLKXBOBXYNAW-FDBZCLHMSA-N	450.498	4.090	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	8416229	YLONCNDOFMSZHY-OZWPHOJSSA-N	495.597	4.471	30	40	JIEB	
CN(C)S(=O)(=O)c1cccc(N/C(S)=N\N=C\C(c2ccccc2)c2ccccc2)c1	8688001	YKMDUCPNMHYLDC-JJIBRWJFSA-N	452.605	4.453	30	40	JIEB	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc(CO)c1	8861107	GSDOMGQLINCTKW-MOHJPFBDSA-N	470.352	4.256	30	40	JIEB	
Oc1c(Cl)cc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	8872010	PDCGQRPJWRPGAV-YDZHTSKRSA-N	494.825	4.420	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2scc(-c3ccc(C)cc3)c2c1=O	9980590	OPAAHNQXFWQDRN-UHFFFAOYSA-N	494.598	4.331	30	40	JIEB	
N#CC1(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)CCCCC1	15279638	CZNXFUZBNASMLW-UHFFFAOYSA-N	497.477	4.453	30	40	JIEB	
COc1cccc(OCC(=O)/N=C2/N=C3C=CC(I)=CN3Cc3ccccc32)c1	15906779	SUCWCCWKTRSXNE-YYDJUVGSSA-N	499.308	4.108	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c(OC)c1	16750533	MHQHWLIPIJNGML-IVCQMTBJSA-N	486.524	4.201	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1OC	20188938	UZKJQDIKRKGHGW-OAQYLSRUSA-N	472.969	4.277	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	20219442	SFRHDZTXJXBFPL-QHCPKHFHSA-N	452.551	4.012	30	40	JIEB	
Cc1ccc(-c2c(C)sc3nc(CN4CCN(Cc5ccc(C#N)cc5)CC4)[nH]c(=O)c23)cc1	22798205	AAINREOLJFXBJZ-UHFFFAOYSA-N	469.614	4.458	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1	59415088	FQIIHRRVNVYASB-JWGCJKGUSA-N	478.555	4.354	30	40	JIEB	biogenic
COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3cccc(OC)c3)c([N+](=O)[O-])c2)cc1	98053656	LEBNQDMEMXGXLV-HZHRSRAPSA-N	470.507	4.249	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1	102006751	CFTYILRFCDYAMM-SLIIYKDFSA-N	487.350	4.394	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1	102485954	BMVDIESKRYXDSY-NPJIAGGLSA-N	473.525	4.348	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1Cl	102494204	MSDQAUGVYBIZJB-AYWGPLOBSA-N	495.963	4.456	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1	102647186	AJVNUTVYMSXDET-YJBPAFNHSA-N	478.589	4.172	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@@H](C(O)(C(F)(F)F)C(F)(F)F)[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	104141929	WIWJQQHXKVNLEQ-SOICIMMLSA-N	456.299	4.173	30	40	JIEB	
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)sc2c1CC[C@H](C(C)(C)C)C2	408598762	AZHKWKVATZOZAZ-INIZCTEOSA-N	469.607	4.365	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OCC)c(OCC)c2)C1=O	409076453	ALKAPBUHADIQKD-PTNGSMBKSA-N	498.395	4.204	30	40	JIEB	
COc1cc(/C=N/NC(=S)NCc2ccccc2)c([N+](=O)[O-])cc1OCc1ccccc1	409217029	NIJZGKBAQWWDGG-MFKUBSTISA-N	450.520	4.181	30	40	JIEB	
C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409364579	XXOPGFIZCPWERG-UHFFFAOYSA-N	454.577	4.327	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccccc1O	409412428	KARYLGYJFPZZMU-UHFFFAOYSA-N	450.442	4.466	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC	1002498	OQCHPAVBJINFNY-JOCHJYFZSA-N	463.534	4.022	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)C(=O)NC1=S	2247135	WLMOLZKZPBJXAJ-QGOAFFKASA-N	497.642	4.024	30	40	JIEB	
Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C)c1C#N	2780460	GBPAANXBBJSCJK-SECBINFHSA-N	492.321	4.116	30	40	JIEB	
COc1ccc(N2C(=O)[C@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	9184113	HVSGOIKFUIBDKE-QFIPXVFZSA-N	478.492	4.478	30	40	JIEB	
CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@H]2CC=CCC2)CC1	19944138	QTYXMLOSGOBYNH-DCFHFQCYSA-N	462.638	4.061	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)c(OC)c2)cc1	20230002	MPSQZLAFFJOSJD-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
NC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1	33618919	OOXPFEFJCHLSJI-AQBZCYANSA-N	457.555	4.397	30	40	JIEB	
Cc1cc(C)n(-c2ccc(S(=O)(=O)/N=C(\O)c3ccc(NC(=O)c4cccs4)cc3)cc2)n1	40129712	GJLMFWXFLUYIJQ-UHFFFAOYSA-N	480.571	4.496	30	40	JIEB	
Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)cc(CC(O)(C(F)(F)F)C(F)(F)F)n1	73258675	UWHDUVSLDCSYEU-UHFFFAOYSA-N	453.223	4.186	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2sc(C)c(C)c2c1=O	103069405	WRLOXSVHKSBWGG-DZUCGIPZSA-N	474.652	4.003	30	40	JIEB	
CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC(C)=O	409038352	OLNPUCXHSBTVQM-TXNBCWFRSA-N	469.151	4.487	30	40	JIEB	
Cc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	409181033	ZBQBPXZDHWQWMK-IHGGHJBWSA-N	452.146	4.051	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC	409280408	JEDNBALDWWUSPT-UHFFFAOYSA-N	465.691	4.174	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2	409361488	SCXXDMJCYQTRLE-UHFFFAOYSA-N	499.523	4.419	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12	1108001	OGFYQJSZONMTGQ-NFJKTXFASA-N	458.311	4.199	30	40	JIEB	biogenic
COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O	1459516	LTNSEIXJNWCTRS-JOCHJYFZSA-N	454.567	4.026	30	40	JIEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc23)cc1	2256456	SAKBJKXSMAXRHK-OKCVXOCRSA-N	464.529	4.296	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3c(C(=O)OCC)oc4ccccc34)nnc12	4058097	AECYODWCZDSZKU-UHFFFAOYSA-N	460.515	4.445	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1	4764471	OWICCBYIAMXOGG-WHIIXXIBSA-N	457.954	4.439	30	40	JIEB	
O=C(C[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54)c1ccc(Cl)cc1	9007848	MSYMCKLPOMNBQJ-RVVCPWRASA-N	488.007	4.144	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl	9067329	AEBRIUMDZVLXHQ-NHFXJNLRSA-N	463.361	4.375	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nncn2-c2cccc(Cl)c2)n(C[C@H]2CCCO2)c1C	9209049	LHSWGTOANDYNLO-GOSISDBHSA-N	470.986	4.121	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c1	9301904	DNDMLPQUPAVION-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccncc4)nc3c21	9429821	LAQKRHPTPYSCSG-FQEVSTJZSA-N	453.502	4.362	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1	9448631	KWYIJRVLVWSUBV-UHFFFAOYSA-N	476.343	4.467	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)CCOc2ccc(Br)cc2)nnc1-c1ccoc1C	12802382	FEHDZCXNCVGRKY-UHFFFAOYSA-N	491.411	4.425	30	40	JIEB	
COc1cc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC	17242705	CNGFJPRTFZOCJZ-OAQYLSRUSA-N	461.522	4.024	30	40	JIEB	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(C)CC2)cc1	19944147	BFDYTCHBNTYRPB-MUUNZHRXSA-N	472.633	4.385	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20192094	MRYIYSPMSHXYCN-HSZRJFAPSA-N	470.541	4.153	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1	32506589	UKAJUDQZPMGKFV-PZZZIOLDSA-N	469.415	4.146	30	40	JIEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)cc1	41158126	BMZUHHODDMNFDE-GOSISDBHSA-N	464.543	4.480	30	40	JIEB	
C=CCN(C(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)c1nc2c(s1)CCCC2	96815052	RFKLEVDMVOCMLR-CAPFRKAQSA-N	458.547	4.486	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(CC)CC)cc1	102502064	WDAVABWDBGKCDT-MRJHHRETSA-N	471.623	4.312	30	40	JIEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102884167	ACILNBSEBBBYTA-MOBKVPTQSA-N	462.889	4.128	30	40	JIEB	
CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2	408531626	HEHXYBDTCGXORJ-HNNXBMFYSA-N	473.938	4.059	30	40	JIEB	
C#CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OCC	408911722	OGSAPHRTHHVMRJ-NDENLUEZSA-N	465.247	4.056	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)ccc1OCC(N)=O	408914797	XSMOMVWOBZGPJW-HFKVMNANSA-N	453.564	4.190	30	40	JIEB	
Cc1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)c1	409402060	CVHCLFJPQLTKCO-YHDSQAASSA-N	465.347	4.478	30	40	JIEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O	1531197332	XYNXOQAFTXYSHQ-MSXFZWOLSA-N	472.339	4.273	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050084	QVNDSPOKUQUTCW-HXUWFJFHSA-N	469.460	4.301	30	40	JIEB	biogenic
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	6195741	IDPMNNRUZGYOJG-IBGZPJMESA-N	464.356	4.473	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8896057	MZIMHMJZZAGSLF-OAQYLSRUSA-N	463.446	4.463	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]13)CC2	8952762	UCSAOIGRLWQSRE-MCRBDSTFSA-N	455.595	4.150	30	40	JIEB	biogenic
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(C(=O)O)cc1	9296151	HITRJDYUKQLZQS-AFUMVMLFSA-N	460.515	4.402	30	40	JIEB	
O=C(COC(=O)CO/N=C1\c2ccccc2[C@H]2C=CC=C[C@H]12)Nc1ccc(OC(F)(F)F)cc1	12542679	RPWKIQCJWQLYMN-IGFWQORXSA-N	472.419	4.327	30	40	JIEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCc2ccc(C#N)cc2F)cc1	13159191	LCEULXYDCDCDHX-UHFFFAOYSA-N	470.434	4.039	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)c(OC)c1	17207248	CSUCZXBVNATANU-OEAKJJBVSA-N	472.592	4.058	30	40	JIEB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2F)N3)cc1	19848701	MLGYBVWTSOMBQS-UHFFFAOYSA-N	486.347	4.166	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1	24080911	PBFNLDYFEHROHB-OAQYLSRUSA-N	487.394	4.296	30	40	JIEB	
C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)c1ccccc1	57063744	PNSMXAGDRUXSRB-WIOPSUGQSA-N	490.611	4.437	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(C(C)C)cc1	96306038	UWBZQSGNMANWRI-NFBKMPQASA-N	487.585	4.275	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310521	JZQSCMFUBCVXFG-BEXULBFXSA-N	472.632	4.018	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1	102369090	PEGSAXRSDDFWRO-ZHHPLPSFSA-N	463.509	4.321	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)cc1Cl	102877803	DYIHEPFQAZBIOK-MOBKVPTQSA-N	481.936	4.066	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1	102883924	HOQCPQYXLVLBDF-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	102928336	CWVLMOUWUTUYPB-WOOAAIBNSA-N	450.318	4.460	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl	408592550	MLZXWHUWRHHRSF-QGMBQPNBSA-N	491.327	4.287	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2)c(Br)c1	409404735	LWBONQIBFUWBPN-IDPBPBMLSA-N	451.320	4.169	30	40	JIEB	
C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1	8953190	FDEWKQYTONFKRJ-UHFFFAOYSA-N	455.967	4.340	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1OC	9088261	KKPCUVYJXBEKRU-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2OC)cc1	9374475	MVPREVUEXXHZGY-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
COc1cc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc(OC)c1OC	12877326	DYSUEGKELBRRSJ-JAIQZWGSSA-N	468.483	4.096	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(OC)cc1	14083209	YWZMAHLLXQTKNF-UHFFFAOYSA-N	452.536	4.047	30	40	JIEB	
C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	14866525	NIEXUUSGBGIONH-HNNXBMFYSA-N	494.411	4.106	30	40	JIEB	
C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OCC	16185086	YJRWUVAOIVDIQJ-KWZOLKRCSA-N	450.516	4.118	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1	20759792	CDMRTMSZTOGMGK-UHFFFAOYSA-N	495.664	4.055	30	40	JIEB	biogenic
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607013	AKFJJZUMEVTWLW-QGZVFWFLSA-N	455.356	4.087	30	40	JIEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCCC)cc1	35898409	UQQYGZXDZOQGCE-OUPRXKBMSA-N	499.604	4.058	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	102860294	BVFLIXSWQHZBIY-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
C#CCOC(=O)c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1	216833696	LZHXPUBPAOVXTD-UHFFFAOYSA-N	450.272	4.367	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OCC)c1O	409234649	OKJYAXPYMPLVOB-LICLKQGHSA-N	476.476	4.370	30	40	JIEB	
NC(=O)Cn1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21	409290862	VIFQIFKSGHEPOE-UHFFFAOYSA-N	461.481	4.132	30	40	JIEB	
COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(=O)O	409292749	VCLQYFCCYDNBKH-UHFFFAOYSA-N	499.479	4.173	30	40	JIEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)ccc1O	2257779	YMKYQOQTDVJITI-OKCVXOCRSA-N	480.528	4.083	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1Cl	6645200	BGKWFQYSZGICSC-DHDCSXOGSA-N	463.342	4.398	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	8900841	CHDRUHNPCJYPGH-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1	9440534	HHDLIAUYDGAVLP-HNNXBMFYSA-N	459.984	4.441	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	36638700	RQWPNRQNMWCVCA-SINBNJESSA-N	488.475	4.372	30	40	JIEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)C2CN(c3nc4c(C(F)(F)F)cccc4s3)C2)cc1	77099689	YCHQOUKTKJKRJE-UHFFFAOYSA-N	498.508	4.055	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC	102884050	NZFJQXGFNCQKQG-GHNGSUTGSA-N	486.571	4.474	30	40	JIEB	
CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)NC2=O)c2ccccc21	408812731	PLLZUIWWHHSLRQ-BKUYFWCQSA-N	477.542	4.191	30	40	JIEB	
C=CCc1cc(/C=N\c2ccccc2I)cc(OC)c1OCC(=O)O	408820328	WVAYDYHXLAAGHX-NHDPSOOVSA-N	451.260	4.242	30	40	JIEB	
C=C(C)COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)cc1OC	604403938	FHKNXUJNYNNSBI-DEOSSOPVSA-N	457.530	4.342	30	40	JIEB	biogenic
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1	2411466	NUCVDFNJNBYNJK-JFLMPSFJSA-N	454.534	4.255	30	40	JIEB	
O=C(C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl	2652614	UOYHDZQBPFCBCX-MRXNPFEDSA-N	485.871	4.378	30	40	JIEB	
Cc1cc(/C=C2/C(=O)N(C)C(=O)N=C2O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	2730313	MHCLHIWPNZKBTL-YDZHTSKRSA-N	454.486	4.477	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1OC	4786459	FTXOIGVVQFDUCJ-CHVDNLQBSA-N	497.588	4.193	30	40	JIEB	
N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1	9438594	RMNRIKSOAVXKHZ-SFHVURJKSA-N	453.593	4.225	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)c1ccc(C)cc1	9582702	JRFUQABYDKZWDI-UHFFFAOYSA-N	485.407	4.440	30	40	JIEB	
C=CCn1c(SCC(=O)N(CC)CC(=O)NCc2cccs2)nnc1-c1ccc(Cl)cc1	10240244	LIGMHWAXHFIGKI-UHFFFAOYSA-N	490.054	4.103	30	40	JIEB	
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1	11330683	GUOJMLNHGKHNAK-UHFFFAOYSA-N	452.898	4.006	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1cccc(OC)c1	20309960	XXASRRFGRYAAOS-DEOSSOPVSA-N	466.578	4.328	30	40	JIEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1	31683757	IOXSBFYMSGTEHG-UHFFFAOYSA-N	495.465	4.285	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1	32506590	UKAJUDQZPMGKFV-VDJQIKDNSA-N	469.415	4.146	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1F	34835417	INPSBVLNQQREEN-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
COCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccc(OC)cc1	100361537	HBGNNJSTEYZONW-LBMUFILHSA-N	453.564	4.048	30	40	JIEB	
CCOC(=O)C1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=S)N[C@H]1c1ccccc1	101388209	DPPZXQLFUUGHRN-JTQLQIEISA-N	480.352	4.491	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1	102929660	ILTNHLFMNQKHNB-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1	226051672	QPPNDBIWGIPGRG-UHFFFAOYSA-N	459.571	4.465	30	40	JIEB	
COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702445	CTVUDUHKRCHXHA-YKATVRGKSA-N	451.519	4.194	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408819431	QUCMJSZJIHHWSK-XFFZJAGNSA-N	480.121	4.285	30	40	JIEB	
COC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC	408963376	NRHNIEFRIOXRFN-CXUHLZMHSA-N	467.330	4.445	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409295058	NODZJUOMPXFTKW-CQSZACIVSA-N	486.366	4.279	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c[nH]nc4c3)C[C@H]1C)C2=O	524731408	WJSANJSZERQQQB-BGJPBQGDSA-N	453.882	4.152	30	40	JIEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)OC	1531311684	BAOHDNDKMQIXIS-GVVHJBEISA-N	486.366	4.495	30	40	JIEB	
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(Cl)c([N+](=O)[O-])c1	1461114	ZYVYFMISIQIXLC-DXFKNONWSA-N	490.940	4.203	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Br)c1	4786777	WNVXJFMQFHADDP-WILYLXEWSA-N	476.367	4.014	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9427100	FZZRIOTUXCDNOU-UPCLLVRISA-N	476.533	4.037	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	9455690	RJTQRDGOZUFZIF-NRFANRHFSA-N	459.414	4.282	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCCS(=O)(=O)c1ccc(Cl)cc1	12911964	YLLFELHNBOEHNK-UHFFFAOYSA-N	467.975	4.402	30	40	JIEB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3c(C#N)oc4ccccc34)cc2C1=O	13097803	BXBZWCSJWSMTJN-UHFFFAOYSA-N	479.448	4.209	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1C	13583961	CPGZHAORXHFNAR-HXUWFJFHSA-N	463.361	4.450	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Br)cc2)cc1OC	18198041	ZJPGKJYOLLWBPR-NYHFZMIOSA-N	481.350	4.474	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC	19938543	QTAYFKLBUVWBFI-HSZRJFAPSA-N	466.578	4.141	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OC)c(OC)c1	20033837	NRBRSAMVYFSDMY-GOSISDBHSA-N	470.319	4.208	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20150094	SSZAGRFWSZTZSV-RUZDIDTESA-N	488.588	4.109	30	40	JIEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32634391	SYAASBAMAMGYFE-OZKCNIJVSA-N	494.594	4.159	30	40	JIEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57054045	LNSJJFCZDSRYJM-HSZRJFAPSA-N	468.605	4.008	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	102535667	MORSFMPBBUIAIF-SBXHHDGASA-N	474.513	4.038	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O	102547108	APPOXUCHCIMFHK-AQTDBHCXSA-N	497.573	4.356	30	40	JIEB	
CCOC(=O)COc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC	408931238	IUJVBEZLFPKFGV-MFKUBSTISA-N	491.382	4.377	30	40	JIEB	
Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(COc3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-]	2733161	AGDHXKDLZWIHMS-AUEPDCJTSA-N	485.501	4.251	30	40	JIEB	
C/N=C1/S[C@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1	8867191	KYKQBBYYYKKFAJ-CDTGLVORSA-N	483.880	4.016	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3C)cc21	9171419	HCUFLTQDTYHOQC-UHFFFAOYSA-N	471.579	4.082	30	40	JIEB	
CN(/N=C\c1ccc(-c2ccccc2C(=O)O)o1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	10035223	KBOMKOKIMGRZBO-IMRQLAEWSA-N	489.580	4.281	30	40	JIEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)cc(OC)c1OC	17242737	QQYZIICFIAQQBU-JOCHJYFZSA-N	476.533	4.335	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	27017737	QCIVJTJQOCFBMV-JOCHJYFZSA-N	459.458	4.167	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	100055194	RFJWHYIMVCMRNC-UOXFCQRZSA-N	475.501	4.104	30	40	JIEB	
CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1	100914891	GOAUCJXLGFBQOU-RJGXRXQPSA-N	474.513	4.083	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102726004	SAYACUCKZZWYDW-MRJHHRETSA-N	463.446	4.306	30	40	JIEB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(Cl)cc1	408962415	RQCJNUPKOLNZMZ-NDMCFCFYSA-N	495.004	4.387	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1Cl	409065898	GFYDDASXQZMRJU-ZHZULCJRSA-N	468.962	4.062	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N	409291336	PMIPWZOQYCMVCT-UHFFFAOYSA-N	468.355	4.133	30	40	JIEB	
C[C@@H](Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1)C(=O)O	1531163358	YXTHFIJWBVCHJO-IFUVNARDSA-N	472.339	4.191	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	8744066	DHIKHFJYSBAXQG-QFIPXVFZSA-N	462.889	4.285	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cc2cccc(OC)c2o1	9302686	HLTNJCPYKGWQEI-UHFFFAOYSA-N	468.564	4.346	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	9357650	VIIBHAJOMLZOAR-IUKMQXEJSA-N	496.604	4.255	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1	12773592	UXHZTSAQBNZSTK-NRFANRHFSA-N	492.601	4.367	30	40	JIEB	
CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O	14558529	SAMXBYLRDCRTCV-HTLRXBQOSA-N	475.969	4.450	30	40	JIEB	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1F	26459074	XZHNFGCZXHQEQH-JOCHJYFZSA-N	467.449	4.223	30	40	JIEB	
COC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(NC(C)=O)cc2)c1	57692924	YDVIXOIZUKTIFI-QHCPKHFHSA-N	470.481	4.215	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc2c(c1)OCCO2	96930866	FXPHWDXOYZHXNC-DRGFOCDESA-N	459.955	4.400	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	97969675	MLHWEDROLQNCJC-DEOSSOPVSA-N	475.545	4.349	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc([N+](=O)[O-])cc1	100055197	RFJWHYIMVCMRNC-HEKBCAIESA-N	475.501	4.104	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294020	WTDISFSBTWBGFZ-ZHHPLPSFSA-N	461.493	4.099	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)cc1	102641690	RAFRZFZIBWSZKH-NKLDDDPSSA-N	462.590	4.472	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	102674050	LMUUSAYYUAWVSM-QPAAHAPSSA-N	463.471	4.001	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)NC1=S	408903809	ZTPRJSFDTONFHR-OQLLNIDSSA-N	477.369	4.394	30	40	JIEB	
Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(Br)c1	409064871	QNGSNBQSDUICMZ-ROTLSHHCSA-N	473.350	4.068	30	40	JIEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4OC)C3=O)c2C)cc1	409166303	DBHFXQMDCOBTFW-CJLVFECKSA-N	487.581	4.499	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC#N	409292242	FTYDJCLCDJAASH-UHFFFAOYSA-N	469.339	4.250	30	40	JIEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1Oc1nc(Cl)ncc1F	2319216	FZMKIFAZKSHWMP-BHGWPJFGSA-N	464.906	4.081	30	40	JIEB	
COC(=O)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)c(C)nc32)cc1	2400224	OAJWMSCMJPUHDK-MUFRIFMGSA-N	488.507	4.261	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)no1	8996929	BJVXETWLNLTKAD-GOSISDBHSA-N	455.264	4.234	30	40	JIEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1C	9222994	XTFQIDOBWOYBCY-QCKNELIISA-N	483.572	4.002	30	40	JIEB	
COc1ccccc1/C=N/Nc1nc(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cs1	17206622	NACATMVSSLVVMP-YDVBXTEXSA-N	486.619	4.063	30	40	JIEB	
CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1	17307571	DZHNPCMQDLAIPQ-QHCPKHFHSA-N	476.533	4.392	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1OC	18205754	IGGNPVALKXEHSX-HSZRJFAPSA-N	469.534	4.026	30	40	JIEB	
Cc1cc(=O)c(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1	28379351	MVLUMXJWARRECO-QGZVFWFLSA-N	498.461	4.052	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32505966	BKAWHESQCWEWFD-UBVSJIKJSA-N	464.653	4.437	30	40	JIEB	
Cc1nc(CCN2C(=O)[C@@H](Oc3ccc(N4CCCC4=O)cc3)[C@@H]2c2ccc(C#N)cc2)cs1	40157719	ZZGICERTVPNJAV-DQEYMECFSA-N	472.570	4.024	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	59176586	IVAPMHPHSQKKIX-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccncc1	102534379	SUHBSUXGBLCMIV-SBXHHDGASA-N	458.514	4.037	30	40	JIEB	
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(Cl)c(O)c(OC)c1	138619195	JKOJYISGDMYYBG-IQINLRLBSA-N	491.968	4.009	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1OC(C)C	409159650	OLKPSFCBSAZIBA-GZFRWTSMSA-N	495.601	4.189	30	40	JIEB	
Cc1ccccc1NC(=O)Cn1c(C)c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409354191	ZVJIPHOPTDDYQC-UHFFFAOYSA-N	465.513	4.195	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1	9260422	WMZRPXUCZZACSZ-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9334148	FRCDZELIZPCLGV-HOGKFDNTSA-N	454.592	4.467	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)N1C	9720726	ZDOCJKHODZHDNI-RORGJZCMSA-N	472.364	4.440	30	40	JIEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccccc1C(F)(F)F	12413015	FGSXXPJBZQWKOH-PNLZDCPESA-N	457.448	4.499	30	40	JIEB	
COc1ccc2[nH]c3nc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc3c2c1	12498558	JMYPXCWJQXBEEI-UHFFFAOYSA-N	450.549	4.057	30	40	JIEB	
CCc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1	12591209	QYJDVRWJUWWEQB-UHFFFAOYSA-N	461.541	4.176	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20228705	KALUPAAQQDQEKP-RUZDIDTESA-N	478.589	4.084	30	40	JIEB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(OCc2cccc(C#N)c2)c1	32288377	XXNFTTVLPZGBCO-AREMUKBSSA-N	452.514	4.304	30	40	JIEB	
COc1cc(/N=C2/N=C(O)S/C2=C\c2cc3ccccc3n(C)c2=O)cc(OC)c1OC	72401412	NJOFWKKXTAEQEZ-GRSHGNNSSA-N	451.504	4.296	30	40	JIEB	
CN(C/C(O)=N/c1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccccc1N1CCCCC1	82111900	OFWQWCGAJIWJDM-UHFFFAOYSA-N	472.387	4.329	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1	102804890	GIENISXSDMIPLA-WOOAAIBNSA-N	450.318	4.379	30	40	JIEB	
C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	408571101	NMWRSOUPKOFLMK-SYHLFCKVSA-N	488.931	4.359	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1ccccc1Br	408589530	LPGYDHVNBBILLG-ZCBCLFJWSA-N	464.363	4.244	30	40	JIEB	
CCOc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1	409218355	IHSZSUUKGPIVAP-AWQFTUOYSA-N	474.682	4.169	30	40	JIEB	
COC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409293767	ZUNMIIKFOVLTND-UHFFFAOYSA-N	498.451	4.152	30	40	JIEB	
C/N=C1\S[C@@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C	1796176	CXOLLDZPJUWINE-PCIRKBOMSA-N	477.427	4.457	30	40	JIEB	
CCOc1ccc(/C=N\N2CCN(/N=C/c3ccc(OCC)c(OCC)c3)CC2)cc1OCC	8649299	HDUXLXIARMOKEN-RIRMOVKSSA-N	468.598	4.267	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	9009195	NRNHNOACIFUTDH-HSZRJFAPSA-N	452.551	4.101	30	40	JIEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21	10059127	INIHANIAITYKPW-KRWDZBQOSA-N	471.170	4.266	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1cccs1	13843802	FTJFPZBYUPJPOY-SZVONTKZSA-N	457.396	4.192	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	20189830	RAQQYZIBDNVDPS-QHCPKHFHSA-N	452.526	4.311	30	40	JIEB	
CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C	32822149	VXUOFDJKYGDUJI-NRFANRHFSA-O	468.592	4.431	30	40	JIEB	
COc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1	33511884	MDKIUAQUFVDKAU-UHFFFAOYSA-N	472.541	4.414	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)c1C#N	38785027	MQSBHHNALYXDAN-IPPBACCNSA-N	487.560	4.497	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974003	GZUXEQNXUOOJBL-UKUDRTMLSA-N	481.368	4.435	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1	102514361	UHGPUWSPINOAPR-ZHHPLPSFSA-N	463.509	4.323	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1C	102866524	NCUIOLAYTCILSF-IAMBOQNYSA-N	493.947	4.479	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1	102882190	VGXUZDIGZIKULA-YDJIHCHBSA-N	463.361	4.294	30	40	JIEB	
Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S1	409225081	JLZODBKREIDNSS-XDHOZWIPSA-N	458.927	4.285	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1	409291603	YAUBCFXUXFSGHW-UHFFFAOYSA-N	452.264	4.308	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC(C)(C)C	409404123	CGWMMVCPNZSQMF-LWWSYDQCSA-N	481.774	4.429	30	40	JIEB	
C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccccc1SCC#N	9223888	PUSKVMWBEIYAHX-GFCCVEGCSA-N	482.440	4.212	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	9313065	QNIKDAMRJMIGQC-IQGLISFBSA-N	476.573	4.105	30	40	JIEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccccc4Br)CC3=O)n2)cc1OC	9423810	JSZUYBIBJXVYFL-UHFFFAOYSA-N	472.364	4.306	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)C1CCCCC1)C(F)(F)F	12402194	YBDZVMPHFQLBBU-HSZRJFAPSA-N	463.500	4.065	30	40	JIEB	
CCOC(=O)c1c(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)sc2c1CC[C@H](C)C2	13573350	NESSHPMMYDLZDN-KBXCAEBGSA-N	496.614	4.173	30	40	JIEB	
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/C=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1C	13811428	HCRGZOKXMAQNOO-IMXLJACYSA-N	477.589	4.323	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	15029318	MTWNKZOHLISLEB-UHFFFAOYSA-N	453.951	4.236	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1	20190163	QRVTWTLGJYQIIH-OAQYLSRUSA-N	485.378	4.154	30	40	JIEB	
Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C#N)cc1S(=O)(=O)Nc1ccc(F)cc1	22196265	SWUJEMZCYLJDOP-AWEZNQCLSA-N	487.534	4.052	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634328	SYSBEWDOANTACJ-KONZYGLOSA-N	489.833	4.491	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634942	CNRYQCAGPNDUEL-YBZSAHNDSA-N	468.950	4.396	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)C(C)(C)c2ccccc21	32945214	YCARWJHVJIGQKZ-MVBRKCQWSA-N	494.588	4.140	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F	102526208	LTXQFLNFEXDJSW-GOBYDPEUSA-N	466.553	4.303	30	40	JIEB	
CN(C)[C@H](CN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1	102702951	VSLFXYOABMMVER-IXCJUEIHSA-N	454.573	4.240	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O	103983411	LQCXKHZLZZDCRE-NPJIAGGLSA-N	496.604	4.117	30	40	JIEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218235474	VBIPMQKTLQHNCL-ZIFCJYIRSA-N	468.756	4.115	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1	408614329	AZAIZBWSCJNNKN-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
Cc1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1I	408743218	VLLGIICEOWJLIN-SCDDIDHTSA-N	497.745	4.019	30	40	JIEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	408757409	ZOSGQGZSVQXXFB-MOSHPQCFSA-N	481.511	4.254	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408967646	WJIOLZWSHMJODH-YBFXNURJSA-N	473.348	4.370	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1	409351408	SUUIQLMNTYEVBQ-UHFFFAOYSA-N	498.539	4.129	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(O)cc2)cc1OC	1413242	YJAODGKQCWWSBJ-XMMPIXPASA-N	459.498	4.230	30	40	JIEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1	9257775	CMLJTERWTMLOCT-SFHVURJKSA-N	489.582	4.456	30	40	JIEB	
Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	14122919	HFDRUSMNOIUSRY-UHFFFAOYSA-N	453.593	4.245	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	16734825	ZKZFBLXIVBBARK-HSZRJFAPSA-N	479.533	4.080	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c([nH]c3ccccc32)c1=O	16959570	NEXUTLSOPXRFMC-UHFFFAOYSA-N	454.939	4.457	30	40	JIEB	
CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1	23079929	MCNBEQPJQJYOSN-XMMPIXPASA-N	457.486	4.474	30	40	JIEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1	26687333	HZYVMJGTDMOABF-YDZHTSKRSA-N	469.522	4.009	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	33385395	PKGXUNPJGNRCCQ-OAHLLOKOSA-N	455.971	4.339	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1C	33402179	ZVWGUJIXAGNNTR-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C	33661045	RBGRAQHWYWORHK-QGZVFWFLSA-N	494.577	4.211	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1F	59139981	KKFRPJVLYIARTL-UHFFFAOYSA-N	468.550	4.131	30	40	JIEB	
Nc1ccc(S(=O)(=O)N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S/C2=N/c2ccccc2)cc1	100424999	DRPYRWVHXFCUCP-NFVLHAOASA-N	480.527	4.170	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1	102622748	FARHLKOMKTXXOU-HJFSGKHBSA-N	477.542	4.195	30	40	JIEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1	102897094	AGLBSQAZBLLMEH-UUALVTFQSA-N	498.579	4.020	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	408739025	ROLVPSLJHZNCJG-UFFVCSGVSA-N	454.355	4.053	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)ccc2OC)C1=O	409054486	GNIHCPZFRXNANR-ATVHPVEESA-N	488.359	4.319	30	40	JIEB	
COc1ccc(O)c(/C=N\CCOc2ccccc2OCC/N=C\c2cc(OC)ccc2O)c1	2382214986	PSOFUWMWBBGPBJ-HJTNQMAYSA-N	464.518	4.111	30	40	JIEB	
Cc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(Cc3ccccc3)c(=O)c2c1C	2636501	STCLJGJBMNBVLP-HSZRJFAPSA-N	454.621	4.270	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OC(C)C	8743778	AMXHLMGMRUMASI-HSZRJFAPSA-N	454.542	4.451	30	40	JIEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc4ccncc4c3)c1=O)=N2	8860084	KYHGCSAOGYGZOO-MFUBYVTQSA-N	471.969	4.170	30	40	JIEB	
COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1OC	20575789	KMKVLPNRLXWGHL-NDENLUEZSA-N	474.535	4.391	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1	102369086	PEGSAXRSDDFWRO-AYWGPLOBSA-N	463.509	4.321	30	40	JIEB	
O=[N+]([O-])c1ccc(/C=N\Nc2nnc(N/N=C\c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1	104079260	UEFMURWQWOUWFY-GACBQCINSA-N	456.422	4.338	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1	408616682	HKYNJQURJILCOY-UHFFFAOYSA-N	452.532	4.094	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O	408812056	NKQLOAVEABSTEC-LDADJPATSA-N	471.376	4.462	30	40	JIEB	
CC[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409282675	QADRUYHHKVAOSI-LBPRGKRZSA-N	459.300	4.435	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409330746	LUDZSYCZGDDPSD-KRWDZBQOSA-N	450.564	4.247	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1	409347076	NVSJRUXCLDFPDJ-MRXNPFEDSA-N	469.998	4.017	30	40	JIEB	
C#CCOc1c(OCC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409402136	CZGLNWDFQXJLJW-UHFFFAOYSA-N	468.469	4.265	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1C#N	409404658	LQDAZSVTOOJRNY-QXVOXHNYSA-N	467.525	4.015	30	40	JIEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1	4082619	DQEIFNHDVVRBHQ-HXUWFJFHSA-N	472.568	4.152	30	40	JIEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccccc3OC(C)C)nc(N3CCOCC3)n2)c1	6244727	QYXVGWVXWGTVLH-WGOQTCKBSA-N	461.570	4.302	30	40	JIEB	
C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C#N)c1	9120336	AFYPXTOIEWCSDF-MRXNPFEDSA-N	469.950	4.443	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1	9358439	MTUYQPRQDVYUNO-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9374807	BMISTHYTCVBAJW-BCHFMIIMSA-N	499.567	4.440	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O	13843472	APPOXUCHCIMFHK-RTGZZVAKSA-N	497.573	4.356	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	14408321	XOBBLJZIFRXVKK-OYMQMEHPSA-N	457.873	4.474	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1	16733156	IJLJCBSBKASXIL-HSZRJFAPSA-N	452.526	4.311	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	20561672	ONBYBEZCUFDFTA-RIYHHTFRSA-N	455.551	4.040	30	40	JIEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(O)=N2)cc1	22607435	YDDPGXULXXVESX-NRFANRHFSA-N	456.506	4.047	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1	35656710	XZHNCGPXGSINMI-CFDPHTCUSA-N	477.336	4.485	30	40	JIEB	
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1	95828971	HEBKBNIPLXYMCJ-VIFPVBQESA-N	496.244	4.394	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1O	101058417	AKNGBGPREFNSAM-RPPIVITFSA-N	479.529	4.078	30	40	JIEB	
C=CC/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccccc1OC(F)F	103371471	VZAJPPDLBBDKRA-ASJNRMFGSA-N	456.474	4.118	30	40	JIEB	
CC[C@@H](C)[C@H](NC(=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(=O)O	118918884	HXJDIWPGVZIJFH-CGGMCSIUSA-N	474.642	4.298	30	40	JIEB	
C=CCOc1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1	225100562	IWPAKDXHCPRTLY-UHFFFAOYSA-N	458.580	4.006	30	40	JIEB	
CCOC(=O)COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1	409289357	MDIJMSGIURGAGH-UHFFFAOYSA-N	486.366	4.281	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(O)c(C(C)=O)c3)C[C@H]1C)C2=O	524731019	GWAYVGYILHUQER-JNDILOIQSA-N	471.893	4.184	30	40	JIEB	biogenic
C=CCN(CC=C)c1nc2[nH]c(C)nc3nc4c(c(c1C#N)c32)CC(=O)N4c1ccc(F)c(F)c1	2645142	PYNOZDFDYDGFSN-UHFFFAOYSA-N	471.471	4.364	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1	9271536	QHMJBSFRBORGAD-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9350537	KRLNIJYPSORGDW-ZHHPLPSFSA-N	481.549	4.146	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	9425094	NWNYKYVNFSDZCH-XMMPIXPASA-N	457.482	4.245	30	40	JIEB	
COc1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)c(OC)c1	9449253	RVGDNDUZKFVFMF-MSXFZWOLSA-N	491.496	4.355	30	40	JIEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C2CCCC2)cc1	12786191	WGKOHFWEANQBOV-ZLWNKQBNSA-N	467.547	4.296	30	40	JIEB	
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)cc1Cl	13108115	RUNRSIBJTVGMMR-UHFFFAOYSA-N	468.760	4.011	30	40	JIEB	
CN(C[C@H](O)COc1cccc2ccccc12)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	35363821	NZWFCXYFICLASO-CGMMWWGQSA-N	479.617	4.038	30	40	JIEB	biogenic
Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)CC1	59415245	XVZKHNJQQWAJGA-RHPLFEGFSA-N	459.030	4.297	30	40	JIEB	biogenic
C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973645	KRDGUVIZJZTWGN-UKUDRTMLSA-N	481.368	4.435	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102368985	ZYEQYIXXOIKOTK-MOBKVPTQSA-N	459.458	4.403	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1	102643330	AXSDJLNBQQGXBS-FYPOKDMHSA-N	478.589	4.172	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918627	BGGUBFNGVWSMLV-UMRHUWPWSA-N	451.611	4.394	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	409045730	HLLBXUXKABENQV-CXUHLZMHSA-N	470.341	4.012	30	40	JIEB	
CCCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O	409236511	SNRRGLYRMKCRNP-GIJQJNRQSA-N	470.323	4.211	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(OC)c1O	409342151	CJMOBVJUCUSHII-BOPFTXTBSA-N	460.964	4.329	30	40	JIEB	
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1	6150934	ACMDYXGZJJJFHD-OCSSWDANSA-N	463.545	4.045	30	40	JIEB	
N#CC1(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)CCCCC1	9912665	IRMKUFMZWQGJRV-UHFFFAOYSA-N	452.967	4.474	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c2C#N)C1	10186902	IZXOXUWIHDEAFV-LBPRGKRZSA-N	484.068	4.499	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)c(C)c1	17181097	NEUCKWYNOLTQEU-XMMPIXPASA-N	466.578	4.410	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1	18254939	KQWKRUZUUVMNIF-ULVCWHGLSA-N	496.608	4.123	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC(C)C)cc1	20219443	YNMHFDVQSIHFAP-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OC)cc1	20219860	HJPLFIAXIYDKIY-HSZRJFAPSA-N	478.545	4.370	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20267356	HTRNWUXWJXURCG-AVRWGWEMSA-N	478.589	4.329	30	40	JIEB	
C=CCN(C(=O)CCc1ccc(OC)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	21838462	AXXVUMNUWBZOOL-UHFFFAOYSA-N	456.589	4.374	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635146	SHZAUBNSWCPJAX-OVGZCAFISA-N	471.442	4.021	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Br)c1	33871789	YQQJNXWYLCMTEH-AUEPDCJTSA-N	451.777	4.371	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)o1	59433785	SFPVGBJNVJCJLQ-BHGWPJFGSA-N	450.476	4.396	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101287873	ZPCQBXDRMGDCMD-JBCNATCCSA-N	461.430	4.082	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	102560984	CQQSZHLZPMHKMM-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1	102881292	PAWGHLCTHHOFNB-NXLSWJSLSA-N	465.594	4.188	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3ccccc3nc21	102920675	WYGWRFDSOUEZPB-HFTWOUSFSA-N	490.361	4.215	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@H]3CC[C@@H](C3)[C@@H]2C(O)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1	104141936	WIWJQQHXKVNLEQ-XFUYFXGDSA-N	456.299	4.173	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N/c1ccc(N2CCOCC2)cc1	408929163	HWLPGEBNDZZZSD-XMFNYGHISA-N	458.927	4.319	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1	409009643	HHKPPKQWIBROAM-JOVHBIDHSA-N	470.547	4.188	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O	409148183	XOCHNAPPAHJSRH-GZTJUZNOSA-N	458.268	4.015	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1	409322411	WRNDXRMKAYIXHP-UHFFFAOYSA-N	469.383	4.220	30	40	JIEB	
Cc1sc2ncn3c(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc3c2c1C	2074338	FMOINBIQSWOJDS-UHFFFAOYSA-N	454.606	4.499	30	40	JIEB	
COc1ccccc1-n1c(NS(=O)(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21	2195667	MHQJLXMIFYNECC-UHFFFAOYSA-N	455.499	4.255	30	40	JIEB	
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1	2250017	UWHRDYLXCJVUOT-WCMJOSRZSA-N	481.535	4.184	30	40	JIEB	
Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccn3)C3=C2C(=O)CC(C)(C)C3)c1	9015955	NEAPSHPMPZTCFH-XMMPIXPASA-N	471.479	4.107	30	40	JIEB	
C=CCN(C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	12986337	LWUVWDBLPAURRJ-OAHLLOKOSA-N	498.586	4.262	30	40	JIEB	
N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)[nH]c1=O	13108347	IBPXVEMHXHTNOE-UHFFFAOYSA-N	462.865	4.207	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	14133318	FAFOAYXHSOCHNU-UHFFFAOYSA-N	466.563	4.259	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCCN(C)C)c1	20309117	ZMRUBUMZTYBJKD-HSZRJFAPSA-N	460.530	4.084	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cccc(OC)c1OC	20310756	GZELSNIFVOSCBA-HSZRJFAPSA-N	482.577	4.028	30	40	JIEB	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O	20467346	SWCUGSJOBAQGOK-CHYNBCOXSA-N	472.605	4.147	30	40	JIEB	biogenic,in-vitro
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)ccc1Cl	100302450	XJWYJRIGKXLOAA-JBOFJTBVSA-N	464.905	4.164	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	102696057	JHUNWJOGIWINBY-NHFXJNLRSA-N	454.866	4.280	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1	102894443	RQZKABQIIIBJKY-IUKMQXEJSA-N	495.572	4.341	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1	106757595	JKQMIBWBKDZODA-HMAPJEAMSA-N	461.543	4.186	30	40	JIEB	
Cc1cc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)cc(C)c1Br	408755418	NNEMJGIKWCWRKE-NSIKDUERSA-N	493.295	4.480	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OC	408935306	CPKLQFBCLDZAPV-GZTJUZNOSA-N	455.308	4.464	30	40	JIEB	
O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1	408988554	DTOSPXCGOWJANW-ATVHPVEESA-N	491.514	4.206	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	409080513	IIDHJOUKYRVTEP-IILAWCNOSA-N	489.325	4.086	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	409129299	GBZKRTIUXYTSSG-UHFFFAOYSA-N	491.613	4.362	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1C#N	409346354	KUBZKGCBQVUHBN-UHFFFAOYSA-N	460.877	4.097	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	409357301	IIHMUCPHVSIOHR-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
O=C(O)COc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409406313	XFURUXBUFGPEGB-UHFFFAOYSA-N	478.302	4.172	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC#N	1531268586	KREQZVFPNKVQFV-LFWZTCNZSA-N	484.310	4.365	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC#N	1531283223	MKTZFFDWALOXBH-ZMOGYAJESA-N	484.310	4.194	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1	9359748	ZOYMLWRWTYTGLO-CJJGVWJISA-N	485.584	4.424	30	40	JIEB	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1	9504765	NRYFPXJEKRTDOF-HHHXNRCGSA-N	459.590	4.470	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308967	NIKNHNJRCKSGAA-QFIPXVFZSA-N	470.953	4.140	30	40	JIEB	
Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2N)c1	23328285	AFNZBVDHFIMGAH-UHFFFAOYSA-N	470.986	4.259	30	40	JIEB	
N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1	33011566	WJBFQGNTBSTWET-UHFFFAOYSA-N	472.476	4.487	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1	64985730	PYRVRFISBAYFSL-JOCHJYFZSA-N	467.934	4.001	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	102881486	RVNRVTJPIMVNHY-NXLSWJSLSA-N	499.007	4.273	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1	102884393	HBNCLSIWVDICIL-NPJIAGGLSA-N	478.589	4.174	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102885811	QFNYVJSQLFWWRX-YJBPAFNHSA-N	487.556	4.117	30	40	JIEB	
CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1[C@@H]1CC=CCC1	226620335	UYLABOBBWPHWCI-HRFSGMKKSA-N	464.654	4.355	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCN(CC)CC)CC[C@@]4(C)[C@@H]3CC[C@@]21C	257173152	DVOZSEJSZPBEPC-XZOOTYPPSA-N	483.697	4.144	30	40	JIEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1	409408428	QOBMELXZZZSNBQ-BYIOMEFUSA-N	454.486	4.047	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1OC	8926632	QTQNINDEMJJBOR-DEOSSOPVSA-N	459.498	4.230	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)n(-c2ccccc2)c1C	11748516	CSIWIJYTCSDLRN-OUKQBFOZSA-N	451.486	4.104	30	40	JIEB	
CCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c2ccccc21	12648784	DDPIRNCAPAXHTF-DAFNUICNSA-N	499.936	4.232	30	40	JIEB	
COCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1	12777620	KFUACONFUQAUAX-UHFFFAOYSA-N	455.971	4.284	30	40	JIEB	
COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	14246453	NFQDURTYCSWZPL-RUZDIDTESA-N	481.618	4.111	30	40	JIEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740963	SMFGWBYNFZKOLP-MQJUDZNTSA-N	474.448	4.126	30	40	JIEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C)nc1C	22972932	FYAVPNLLCFTCQG-UHFFFAOYSA-N	468.612	4.151	30	40	JIEB	
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N(C)C1(C#N)CCCCC1)CC2	35400109	GSMSBYGDWHSAOR-DEOSSOPVSA-N	453.608	4.398	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294022	WTDISFSBTWBGFZ-AYWGPLOBSA-N	461.493	4.099	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102583550	GXQFTBXRUUNDTR-SBXHHDGASA-N	475.497	4.347	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1	102859839	MONNWMVDJQJRGQ-YDJIHCHBSA-N	474.351	4.224	30	40	JIEB	
N#Cc1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1	226021569	VSHLGNNMKGXBNV-UHFFFAOYSA-N	457.914	4.180	30	40	JIEB	
C#CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1I	408769080	NHPUOXXEZRFUTM-FNGUVFISSA-N	490.366	4.465	30	40	JIEB	
CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)c2ccccc21	408821122	CRSCOTBYTIJOGL-NDENLUEZSA-N	464.503	4.313	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1	409068171	FXYNCEPSWDIKEY-UHFFFAOYSA-N	463.555	4.464	30	40	JIEB	
C=CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409315836	XCHRIIUPDSCFHG-UHFFFAOYSA-N	471.311	4.467	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	409354138	YWWKZCACRUVHNT-QFIPXVFZSA-N	469.655	4.441	30	40	JIEB	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)c(OC)c1	1081803261	GBKPWCCKRYFNJD-TYLRVVQJSA-N	474.465	4.475	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(Br)c3)C(=O)N2C)cc1	2218515	SYFZYZLVZCWRFR-XAEZOWLJSA-N	461.337	4.478	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br	6508320	ZQRWXMRXFYIUBI-ATVHPVEESA-N	471.307	4.079	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1	13305403	KAGALIVKTBWKIC-OKILXGFUSA-N	482.631	4.396	30	40	JIEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740966	SMFGWBYNFZKOLP-XANWUDDXSA-N	474.448	4.126	30	40	JIEB	
N#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Br	59136030	HSLZHSDNITXZOY-FMIVXFBMSA-N	460.284	4.162	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59478085	DXDKYFIPLDXNTI-FCIZCTTOSA-N	498.664	4.302	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	102704276	QSEFQENQHRDETN-HOGKFDNTSA-N	476.485	4.185	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1O	408600042	RWEPICIZBVPMFV-UHFFFAOYSA-N	451.577	4.379	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC	1531263204	PELYDBTXCVYMLX-VTGBELTLSA-N	459.300	4.472	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2sc(CC)cc2c1=O	3446766	JVLHIMLHWUQGBG-UHFFFAOYSA-N	465.608	4.318	30	40	JIEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)o1	6878726	WJVSURWVTLZTLI-DHRITJCHSA-N	492.471	4.443	30	40	JIEB	
COc1cccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)c1	8591108	NDIMLPDKTLIFDU-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	biogenic
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)C[C@@H](C)O)[C@H]3C[C@H]12	8790344	VTQVYQCKURGPRZ-NILXTZBJSA-N	457.611	4.201	30	40	JIEB	biogenic
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(C)cc3)c3nc4ccccc4nc23)cc1	8836225	AFAUCRRJJOIUMY-KBVAKVRCSA-N	478.556	4.338	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1OC	9330057	HUKRACHZKYENJW-ASSNKEHSSA-N	478.526	4.267	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1	9373765	DIPUURMRBYBEOU-XMMPIXPASA-N	482.577	4.110	30	40	JIEB	
Cc1cc(C(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c(C)n1C[C@H]1CCCO1	9612913	VILSTSDBBDSFNW-OAGJVSPASA-N	478.467	4.381	30	40	JIEB	
Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC2(C#N)CCCCC2)n1	9691838	DNWCPNDJAGRVGO-UHFFFAOYSA-N	460.537	4.010	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20227656	DJTSEYJLEWAPQN-DEOSSOPVSA-N	499.007	4.429	30	40	JIEB	
C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1c(F)cccc1F	21266950	LJUNIPCFSLZIHK-NRFANRHFSA-N	458.486	4.175	30	40	JIEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)nc1N	30831890	UFBJAENQXUYBPV-UHFFFAOYSA-N	486.601	4.293	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Cl)cc3)ccc2O1	102545178	DHBBHPLEWKDTFH-KZVIGXRYSA-N	477.948	4.372	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102547940	MGVZTQYXCIHSNM-NXLSWJSLSA-N	486.480	4.030	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C	102722904	PSDGCVDFHJKLAE-WOOAAIBNSA-N	496.516	4.402	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102798379	XQMMFJOYRNIKHI-SELCWUDQSA-N	451.460	4.076	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OCC	408571623	PGMXDHDOIICPQZ-HSZRJFAPSA-N	482.562	4.495	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)c1	1252973	DFYROCGCJKEHOI-MZJWZYIUSA-N	471.542	4.204	30	40	JIEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1	8739899	MFWKRSQQJWKSMI-FETIRDHMSA-N	483.359	4.265	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3)[C@@H]2c2ccco2)nc1C	9184922	RULCSNCFWJFEDD-SFHVURJKSA-N	482.514	4.403	30	40	JIEB	
C=CCn1c(SCC(=O)N(CC)C[C@H]2COc3ccccc3O2)nc2sc(C)c(C)c2c1=O	12768447	WDLJGZOEVXKGNA-KRWDZBQOSA-N	485.631	4.041	30	40	JIEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1	13155003	ITGQRXDFZKKNJK-UQQQWYQISA-N	476.541	4.466	30	40	JIEB	
COc1ccccc1C(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1	13575163	DFSWHPAZOOFCCX-OUKQBFOZSA-N	461.470	4.329	30	40	JIEB	
COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C(\C)c1ccc(OC)cc1O	15910178	ZOYIDKYCUYPWCH-NAOREVHHSA-N	463.506	4.352	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Br)c2)cc1OC	18198453	BAAWQOXGMYXPKT-QRQCRPRQSA-N	481.350	4.474	30	40	JIEB	
C=CCc1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1	24972539	BFBCBEWZHVEZTQ-JOCHJYFZSA-N	453.560	4.059	30	40	JIEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C	33658851	YEHHYRIIBITPMH-UHFFFAOYSA-N	484.515	4.400	30	40	JIEB	
C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N(C)C)cc1	59523102	IIWBSBBHURMRPP-IWKUEWGNSA-N	459.572	4.058	30	40	JIEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1	66088887	JCJOFBIVJGYZRS-HXUWFJFHSA-N	474.351	4.463	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1Cl	226051107	WTKORGNAPRJOKU-UHFFFAOYSA-N	469.950	4.050	30	40	JIEB	
O=[N+]([O-])c1cc(I)c(O)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	409070765	GTDWJHPWAMWZAH-KPSZGOFPSA-N	496.139	4.278	30	40	JIEB	
CCOC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC	409281537	MUMXCLHZQSSXHQ-UHFFFAOYSA-N	463.534	4.277	30	40	JIEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409283607	RENCBNHWSQZORU-MRXNPFEDSA-N	478.505	4.175	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1	1531275186	CHAVOYXHCFLUCA-KIQCMGJBSA-N	472.339	4.236	30	40	JIEB	
COCCn1c(NC(=O)c2cccc(Br)c2)c(C#N)c2nc3ccccc3nc21	3174774	OISGLOBNQSUBHZ-UHFFFAOYSA-N	450.296	4.117	30	40	JIEB	
O=C(CO/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	3436201	PYKJBOQVCLCBCJ-YDZHTSKRSA-N	470.378	4.157	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	9436876	WJUXWMWGYRBECW-MOBKVPTQSA-N	459.454	4.028	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)CC)c1ccccc1Cl	12491535	NEHMJFKRHOWZGJ-QFIPXVFZSA-N	474.989	4.416	30	40	JIEB	
CCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(OCC#N)c(OC)c3)[nH]c(=O)c2c1C	14015946	QIZYZULOJKMJTH-LCYFTJDESA-N	459.911	4.118	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934755	SIVLMIXGEBXGEV-BVZFJXPGSA-N	487.556	4.274	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20263538	ADJOHTDXYLXTAA-NRFANRHFSA-N	458.580	4.076	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	20609393	CDBMGSBFEUPBSF-FEMPBKKVSA-N	452.334	4.170	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	20609394	CDBMGSBFEUPBSF-HIIUDZQISA-N	452.334	4.170	30	40	JIEB	
N#Cc1c(NC(=O)CCN2CCN(Cc3nc(-c4ccsc4)no3)CC2)sc2c1CCCCC2	22799678	ZWVHRRHPBUPCGY-UHFFFAOYSA-N	496.662	4.147	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634335	DMJMZKFQMKXWCY-WDQZEOHESA-N	469.415	4.228	30	40	JIEB	
CCCCCCCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC	100894662	ZIFCREVLEGHGAA-XLNRJJMWSA-N	477.586	4.084	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OCC)c2)cc1	102896103	BQFGPGVIETZJNH-MOBKVPTQSA-N	464.474	4.112	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102929972	YREQCYCAIOXYOY-MRJHHRETSA-N	496.361	4.166	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br	408810599	JFEBXRVYCRGJOT-JLHYYAGUSA-N	461.699	4.334	30	40	JIEB	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O	408895237	DBOPLGVIBUVNIJ-HKWRFOASSA-N	452.894	4.197	30	40	JIEB	
CCOc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1	409011305	HACYGADNPBAZNP-VFCFBJKWSA-N	459.546	4.495	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1	679496	LZJCNGMVWCNQQK-KRWDZBQOSA-N	494.382	4.347	30	40	JIEB	
Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	9286629	SYOYQWAVAFNIDP-VULFUBBASA-N	451.446	4.209	30	40	JIEB	
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2	9730080	JVNXKUVUKXNILK-UHFFFAOYSA-N	459.984	4.200	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1	11332695	KZCGBLLYFAFSDX-SFHVURJKSA-N	477.542	4.160	30	40	JIEB	
Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	12602805	FSCCPZBMEKPTKM-PMOQBDJRSA-N	458.541	4.097	30	40	JIEB	biogenic,in-vitro
COc1ccc(Cn2nnnc2[C@H](c2ccc(C#N)cc2)N2CCN(c3cccc(C)c3C)CC2)cc1	13561806	NKJLPZDYIGPBGK-NDEPHWFRSA-N	493.615	4.130	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639439	UTYKKULYZKLPMB-RNEAELQVSA-N	454.923	4.006	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)CCc2nc(-c3ccccc3)no2)n(-c2ccccc2)c1C	40033956	RJSOVHJNRRCWTK-UHFFFAOYSA-N	469.501	4.130	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCC(=O)O	59106042	TXHLTDUZVYRRIH-CXUHLZMHSA-N	450.875	4.233	30	40	JIEB	
[N-]=[N+]=Nc1cc(I)cc(I)c1I	72194106	AXDPVCGDWJNLCY-UHFFFAOYSA-N	496.815	4.442	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	96279688	PKCUYSMZECYVQR-ZSEKCTLFSA-N	484.530	4.295	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1	100961967	LVPYCTMSMCVDBA-LSDFYIEESA-N	466.582	4.496	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1	108827183	VHZDFZMXDUUZMD-VWEIPLKFSA-N	496.629	4.166	30	40	JIEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408593660	CJIIPAZYEYIPMI-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Br	408740655	HVMVJVBOGRLQRX-LFIBNONCSA-N	457.349	4.154	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c(OC)c1	409300762	AXNHLHDOOBJUIF-UHFFFAOYSA-N	460.328	4.020	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OCC(=O)O)c3)cc12	409306424	QCTJUZZKLFVQCM-UHFFFAOYSA-N	469.453	4.164	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1	2443436	VRHIHVGAYRWIJS-UHFFFAOYSA-N	454.552	4.100	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1	10315036	DFUPZESBVQWJFH-UHFFFAOYSA-N	463.559	4.272	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cc2ccccc2nc1Cl	15978467	JHKUXHANKMSKCX-LPYMAVHISA-N	459.915	4.027	30	40	JIEB	
COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccccc4C(N)=O)C3=O)n2)cc1	18069161	WIPNWNMWFOJWGG-JJKYIXSRSA-N	496.552	4.137	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C)cc1	20219790	CZXUKVUINLPMAM-XMMPIXPASA-N	460.578	4.261	30	40	JIEB	
CCCN1CCc2c(sc3ncn4nc(CO/N=C(/C)c5ccc(OC)c(OC)c5)nc4c23)C1	20440322	LKDDRNUANLAWLP-MBTHVWNTSA-N	480.594	4.065	30	40	JIEB	
CC(C)Cc1c(C#N)c(N)nc(SCC(=O)c2cc3cc(Br)ccc3oc2=O)c1C#N	20507073	BDOKYYVEUBFHKD-UHFFFAOYSA-N	497.374	4.450	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc2cc(Cl)ccc2c(=O)[nH]1	23935207	ZPQBDZYKIMFDPZ-UHFFFAOYSA-N	457.918	4.364	30	40	JIEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)c2cc1OC	44167495	LLTOWQWNZYCDEF-UHFFFAOYSA-N	476.602	4.378	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102863358	AVIPUNMQIACTIL-ZHHPLPSFSA-N	457.486	4.150	30	40	JIEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@H](C)CC	107920271	CUGTVQGTRLKLMB-VUFYJBQKSA-N	468.506	4.074	30	40	JIEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cccc1OC	408526796	CJXSCSAZYXSVEN-YBEGLDIGSA-N	478.448	4.352	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC	408902793	LICVMQBPAJVEME-LDADJPATSA-N	485.334	4.251	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(N(C)C)cc1	409020577	QROVKGPAJOZZLC-AHTBGLLYSA-N	469.563	4.237	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N	409181164	YGHJYDRSIPYUQJ-GRSHGNNSSA-N	471.922	4.234	30	40	JIEB	
COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(I)c1OCC(=O)O	409217476	VWJUGYRMNIEOHT-DNTJNYDQSA-N	459.667	4.476	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c2c(c1)OCO2	409318048	SSNAMYBFAFZVLV-LBPRGKRZSA-N	458.312	4.292	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1	409324191	ROCVWKBECJOEGN-GFCCVEGCSA-N	487.310	4.388	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(Cl)cc1	409404551	DRQWMJNAZZSPPZ-KLDKWKSESA-N	466.921	4.077	30	40	JIEB	
C[C@@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1)C(=O)O	1531115198	TXYGQBDUORSTGB-IFUVNARDSA-N	472.339	4.191	30	40	JIEB	
COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)c1	3351048	DGNUNHRSGPURQS-UHFFFAOYSA-N	472.526	4.005	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9308737	KYRLKHSFHOXOOF-SSOJOUAXSA-N	469.541	4.250	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	9425262	ZRAPXYWJKPTVHX-RUZDIDTESA-N	499.519	4.065	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	9455770	GKZXUPFBVXXICU-XMMPIXPASA-N	475.545	4.349	30	40	JIEB	
Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O	9561675	JDYIMACLGXQQLJ-CNPYVQQSSA-N	459.369	4.016	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(NN=C2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1	12562362	NKKJDVKIHPSGDO-UHFFFAOYSA-N	450.520	4.470	30	40	JIEB	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12658326	XCWBXZVGTMUFMX-YBRDEYSDSA-N	490.695	4.309	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(OC)cc1	13424106	QVUSDIKLTBWCOG-HLGQQVFSSA-N	462.369	4.438	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(C)c(Cl)c1	18136356	YWMFYWQUFWPKFD-UEAMBXKFSA-N	457.939	4.493	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1	102525352	AJVNUTVYMSXDET-CRJQIMHWSA-N	478.589	4.172	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102869725	ATNBPQMGGLBSJA-JBCNATCCSA-N	460.442	4.373	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	222286968	NHNMNQFKYPSBCO-MFDJLXAWSA-N	470.279	4.148	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(OC)c1O	409198949	ANLRPYATCCTULR-SXGWCWSVSA-N	478.448	4.222	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O	409304522	RSVKGFBYFJJSAK-GFCCVEGCSA-N	491.773	4.072	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1	2287895	MNAFBVOHZAJBQE-IAAPFODBSA-N	472.610	4.262	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1	3639434	UDCHFJMGKIWKGD-OSPHWJPCSA-N	483.586	4.404	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)c(OC)c1	9065374	YCPLQOFYAWRKGV-SBXHHDGASA-N	478.545	4.214	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	9244247	SJIPTFWSMAMNRZ-XMMPIXPASA-N	473.481	4.394	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1	9349992	GSUKQNLLOIRJKW-DEOSSOPVSA-N	474.513	4.363	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1	9429572	UMXODSNYIRNPPF-OAQYLSRUSA-N	454.486	4.340	30	40	JIEB	
C#CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC	13567258	AVQGVGGODZARHQ-QLXKLKPCSA-N	471.557	4.263	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C	14133879	XSVKQUMPJFDCMU-HXUWFJFHSA-N	476.046	4.396	30	40	JIEB	
CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1	20235685	BTBDJZUZEQKKRK-UHFFFAOYSA-N	463.559	4.294	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1Cl	20609435	GMPYZYJHQCCNGQ-FGDXXIHYSA-N	452.334	4.170	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)C(C)(C)c2ccccc21	32945213	YCARWJHVJIGQKZ-NNWICTQSSA-N	494.588	4.140	30	40	JIEB	
O=C1O[C@@H]([C@@H](C(=O)/C(O)=N/c2n[nH]c(=S)[nH]2)C(=O)c2ccc3ccccc3c2)c2ccccc21	73353191	VFDIEXPTWUSPAD-YLJYHZDGSA-N	472.482	4.188	30	40	JIEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974147	JSPQAJQFEZSYFZ-HATACVMWSA-N	481.393	4.139	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl	102482432	PHNBFXXCEKQRHX-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C	102699248	DRRHAGNZHMYLKO-LFVOPCPISA-N	462.527	4.481	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O	103993163	GKYHPGVQGAFTJM-XVTRYDTASA-N	485.536	4.389	30	40	JIEB	
N#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	408781951	DUFDGUXXOOBAPC-NTUHNPAUSA-N	495.116	4.325	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(OCC)c1O	409230030	WMXUESCJFRBJSA-YBFXNURJSA-N	456.495	4.334	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC	409354797	ABKBJXQEKFLUEM-NDENLUEZSA-N	468.487	4.260	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C	409363612	WYKBHFDFWUBMPB-UHFFFAOYSA-N	473.961	4.226	30	40	JIEB	
CCO[C@]1(CC)OCC(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	1569999089	INPXAEPGZXIOQQ-SJTGPEHJSA-N	476.585	4.058	30	40	JIEB	
C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N/c1ccc(C(=O)O)cc1	2668759	BHMGCBJQRRFNOD-CLDCXDCPSA-N	484.331	4.260	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	6499084	TUYNTUDTTUOBSW-HSZRJFAPSA-N	494.500	4.190	30	40	JIEB	
COc1ccccc1/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1	8427502	PVQBSTGFNWYPTJ-YZSQISJMSA-N	455.522	4.060	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)c1	8845225	USXDKRVORDCZNT-OAQYLSRUSA-N	478.526	4.486	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCc3cc(Br)ccc32)nnc1-c1ccccc1O	9189646	ODCUSIHWIOIACZ-UHFFFAOYSA-N	471.380	4.281	30	40	JIEB	
C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nccs1	9262803	GWXOLOUUUCGWRL-UHFFFAOYSA-N	477.015	4.185	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	9331258	KQCVUMIUVRSSJS-BLVKFPJESA-N	463.471	4.158	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccccc1C(=O)N(C)c1ccccc1	9638358	HUSDETOYFLNXMV-UHFFFAOYSA-N	463.515	4.012	30	40	JIEB	
N#Cc1cc(-c2ccccc2)oc1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	12960525	IYMMLFYWXLSHDP-UHFFFAOYSA-N	464.524	4.402	30	40	JIEB	
N#CCn1c(CSc2nnc(-c3ccccc3)n2Cc2ccco2)nc2ccccc2c1=O	13134973	MSAHBZRWIZLKIH-UHFFFAOYSA-N	454.515	4.112	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(C)C)cc2)cc1OC	18198975	CMNCIQFMVBICNW-MHECFPHRSA-N	459.550	4.417	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC	20461164	UPIVDVIGMUYSFY-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)cc(OC)c1OCC(=O)O	59248597	RTFAGZWURZAZLE-NDENLUEZSA-N	452.532	4.396	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCCC)cc1	102559432	XHSOHPQCNWZRKZ-RBQRDFNRSA-N	455.551	4.042	30	40	JIEB	
O=[N+]([O-])c1ccc(-n2cccc2/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1	408727827	SFWJLFQYTGCENR-IMRQLAEWSA-N	491.515	4.348	30	40	JIEB	
Cc1cc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)c([N+](=O)[O-])cc1C	408917852	BYMJJXJGPGIHAH-ULIBHWOYSA-N	466.493	4.135	30	40	JIEB	
C/N=C1\S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1C	408992505	AEWXKVBHLMVUQW-WQZDFCHPSA-N	464.328	4.402	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(C)=O	409292522	UOZMASBDDPEQCO-UHFFFAOYSA-N	493.701	4.091	30	40	JIEB	
C#CCOc1c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1OC	409301403	FIXBRPSNLOEQBM-UHFFFAOYSA-N	468.351	4.404	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409347032	NCUZXAKAPHQQTL-KRWDZBQOSA-N	484.025	4.060	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2sc3c(c2c1=O)CCCC3	1465541	AUPNRUPLHDHQMH-UHFFFAOYSA-N	483.615	4.430	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc3ccccc23)cc1	8926641	QGFNIANOARCYCT-SANMLTNESA-N	486.568	4.149	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1	9173102	GYXCLMCNUMVUQU-LFVOPCPISA-N	477.786	4.476	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9353800	QWNOYNSVTBBQFJ-IUKMQXEJSA-N	496.604	4.112	30	40	JIEB	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9379891	CGWVPWFRPPZZNC-NRFANRHFSA-N	475.413	4.295	30	40	JIEB	
COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC	14605653	XWLZJEXILLZLFC-AREMUKBSSA-N	463.578	4.074	30	40	JIEB	
COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc(OC)c1OC	20102583	SSGVCCSCIBRJAP-VOJFVSQTSA-N	453.520	4.161	30	40	JIEB	
CC(C)n1ncc2c(C(=O)N3CCN(c4oc(C5CC5)nc4C#N)CC3)cc(-c3ccccc3)nc21	32827722	DXPRREQJURSCMW-UHFFFAOYSA-N	481.560	4.379	30	40	JIEB	
FC(F)(F)COc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1	95541315	RMFPTDBCYDHDGW-UHFFFAOYSA-N	452.233	4.396	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301364	PYONLGQLJJKDSY-UIJGKTELSA-N	492.066	4.030	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1	102516060	JHEVGBDUKIEWTF-JBCNATCCSA-N	451.548	4.245	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccncc1	102534372	SUHBSUXGBLCMIV-NXLSWJSLSA-N	458.514	4.037	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102534828	CTTHMKOBESGZRX-ZHHPLPSFSA-N	481.549	4.065	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1	409009642	HHKPPKQWIBROAM-GTHYZECWSA-N	470.547	4.188	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1	409352486	WCPRRLHSUDMQMO-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	409377040	FMXXYIAQUBYNFU-UHFFFAOYSA-N	472.541	4.414	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)cc2)s1	9459184	RSHYBJPLHZCPNP-GOSISDBHSA-N	469.906	4.054	30	40	JIEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2scc(-c3ccco3)c2C(=O)OCC)cs1	9987148	QCLRVCMIIRXLGK-UHFFFAOYSA-N	461.521	4.035	30	40	JIEB	
CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568569	HERZYDAYKQVZSW-VQIMIIECSA-N	451.519	4.115	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1	20310744	WXLFZNDPBTUYDB-XMMPIXPASA-N	466.578	4.410	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1C	33402178	ZVWGUJIXAGNNTR-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1Cl	34870875	LQSIUPNSSNLETI-HOTGVXAUSA-N	466.962	4.110	30	40	JIEB	
CCOc1cc(/C=N\Nc2cccc(C(F)(F)F)c2)c(Br)cc1OCC(N)=O	36612823	MVFNJYSHGBUDEK-OPVMPGTRSA-N	460.250	4.177	30	40	JIEB	
O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c1=O)N2	100821579	MBQFZCONBFXWOX-LJQANCHMSA-N	476.514	4.241	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)s1	102534783	RPARSKCLAMWJQV-NHFXJNLRSA-N	455.624	4.431	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102657358	RKBSOCISCZGNKL-CGOGNACUSA-N	461.543	4.359	30	40	JIEB	
CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)c2ccccc21	408812092	NQNRDNFBKJEEFY-NDENLUEZSA-N	464.503	4.313	30	40	JIEB	
COC(=O)COc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)c(Cl)c2)cc1	408991291	ZRLYQMCRTGTWLL-VXLYETTFSA-N	476.312	4.422	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O)c([N+](=O)[O-])c1	409334701	MORABXBCHAZQIM-UHFFFAOYSA-N	489.326	4.396	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC	409366733	VKOWXSRABNZVQA-UHFFFAOYSA-N	463.607	4.304	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4Br)o3)nnc12	3365165	QABKXUSIPPYCDO-UHFFFAOYSA-N	495.362	4.335	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]13)CC2	8762518	UCSAOIGRLWQSRE-SAFUCCDOSA-N	455.595	4.150	30	40	JIEB	
N#Cc1ccc(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1Cl	9633201	CWESUZDTEAKYRJ-UHFFFAOYSA-N	457.877	4.255	30	40	JIEB	
C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	9891812	YVCNNKAWKGAIHW-LDADJPATSA-N	450.292	4.256	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	17747996	RIYPASNMAVCKHD-XMMPIXPASA-N	474.513	4.281	30	40	JIEB	
COc1ccc(OC)c([C@@H]2[C@H](Oc3ccccc3C#N)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48313989	UOWQQOAXYMRAQH-SXOMAYOGSA-N	497.551	4.455	30	40	JIEB	
COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2cc(C)ccc2C)c2ccccc2C1=O	62824988	CXCNOPXEOHWJSR-SLMZUGIISA-N	474.538	4.460	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101928276	CCUMFWYOVRZAQO-ZHHPLPSFSA-N	473.485	4.399	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1C	102484793	VRFMWMWFKVJRQX-ZHHPLPSFSA-N	474.513	4.038	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102857603	GWBGOJYPEOTDAO-MOBKVPTQSA-N	481.574	4.254	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1OC	102859777	SIYQRCLFUQUJRV-AYWGPLOBSA-N	478.545	4.214	30	40	JIEB	
O=C1C(=O)N(c2nncs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	102862033	GXRMFNWUJFSMFH-IDTYTIONSA-N	460.284	4.066	30	40	JIEB	
Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2ccc(C(=O)N3CCO[C@@H](c4ccccc4)[C@@H]3CO)cc21	230585846	BFUYKHPXWBXKQQ-SVBPBHIXSA-N	491.551	4.168	30	40	JIEB	in-vitro
C=CCOc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)cc1OC	408726276	KXSJITWQRJFFDV-NLRVBDNBSA-N	459.554	4.047	30	40	JIEB	
Cc1cc(Br)ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408739900	BPXFUPCLTPKOHG-SLSPDHCBSA-N	450.745	4.177	30	40	JIEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408809244	NPNMNBQSGNENOQ-XSFVSMFZSA-N	475.298	4.281	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O	408810391	PJPQYDMRYCOCDJ-QGOAFFKASA-N	455.308	4.243	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1Cl	408898005	KJMMPXGTPQZVGX-GDNBJRDFSA-N	473.710	4.089	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC#N	409296540	IEGSCATYMCEHET-UHFFFAOYSA-N	475.730	4.304	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccccc2F)c([N+](=O)[O-])c1	409342426	GAJOZLGBDXRBFR-UHFFFAOYSA-N	468.828	4.264	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccccc1F	409408800	ZKWZVGGGSHUIGE-GKHNXXNSSA-N	499.336	4.317	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1Cl	409408973	ZYZSTEDSBRFKSY-BSWISCRUSA-N	450.922	4.459	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O	1534691125	ZNXSTWCIWIXLEK-JGQBSLJASA-N	456.579	4.055	30	40	JIEB	
Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2-c2cc(C)n(C)n2)cc1	2784656	LIEBYWYJCSAMCY-UHFFFAOYSA-N	489.630	4.437	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1OC	9088260	KKPCUVYJXBEKRU-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C(C)C)cc2)n(-c2ccccc2)c1=O	9292317	SCWBMHPFRZMZTC-WIVSVQHBSA-N	495.604	4.173	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9354308	AAJFOCOTDMVLBZ-UPCLLVRISA-N	481.545	4.032	30	40	JIEB	
C=CCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@H]1c1cccc(Br)c1	12541305	LLGHVORXACVJFR-SFHVURJKSA-N	452.312	4.121	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccc(F)cc3)c([N+](=O)[O-])c2)cc1	12555218	CETDFCBLZJIGSA-OEAKJJBVSA-N	458.471	4.379	30	40	JIEB	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1	12652042	ZMWJNVPKPVXTPU-NDEPHWFRSA-N	488.632	4.086	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2OC)cc1OC	15920276	FUZHFEOFLYOXOT-HSZRJFAPSA-N	463.486	4.126	30	40	JIEB	
COc1ccc2c(CCN/C(=N\C(=O)Nc3ccccc3)Nc3nc(C)cc(C)n3)c[nH]c2c1	16957076	BRGPJQKAWBXLRQ-UHFFFAOYSA-N	457.538	4.416	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1	20289717	CPVAZNMBYUORLV-HXOBKFHXSA-N	452.551	4.222	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20393477	ROPUEXYPMVCLEQ-XMMPIXPASA-N	466.578	4.260	30	40	JIEB	
COc1cccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)c1	32929303	QUCYLIZHOWCKSL-JLPGSUDCSA-N	462.514	4.358	30	40	JIEB	
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1	33774640	TZUKOBYANCVAQU-UAPGPWSHSA-N	489.594	4.176	30	40	JIEB	
C[C@@H]1CN(c2ccc(C(F)(F)F)cc2N/C(O)=N/S(=O)(=O)c2ccccc2F)C[C@@H](C)O1	36489949	JQCIBECHAXDELD-CHWSQXEVSA-N	475.464	4.173	30	40	JIEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1C	102857956	IPQLJKRJXVLZGX-OBVHCKHUSA-N	479.920	4.088	30	40	JIEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN(CC)CC	102866223	FLMHOVRUKJTQLP-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	408781664	DZPFMJHAEHVARJ-WOJGMQOQSA-N	497.345	4.143	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC	408989797	MDFGINBGJXQRDQ-WQRHYEAKSA-N	454.910	4.451	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F	2050129	FZXPYXGYZVRDAA-LJQANCHMSA-N	457.449	4.293	30	40	JIEB	
COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	8969457	MNRUDJNFKGACQZ-HSZRJFAPSA-N	476.451	4.005	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9272845	FSHWRBNFJFQGQZ-QFIPXVFZSA-N	457.442	4.336	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1Cl	13713328	OTDBQUWHPISIDK-LJQANCHMSA-N	493.785	4.251	30	40	JIEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1)c1nc(-c2ccccc2)cs1	15608268	IQZIIJDVWMAEHC-UHFFFAOYSA-N	486.619	4.035	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20057662	OKWPUKXXAQESMP-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
C[C@@H](Sc1nc2ccccc2n1CCC#N)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	21330833	XIRQNNDQOYRHKQ-LJQCHSNASA-N	451.596	4.225	30	40	JIEB	
O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(N2CCOCC2)o1	59249105	YFNFFVVPDGXDAQ-GDNBJRDFSA-N	468.760	4.424	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2F)nc1C	102805601	QHTOVTQBBITGJN-IBOXJLQUSA-N	472.519	4.455	30	40	JIEB	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C	118920335	MFDCFYCYCXICHN-KRXBQRHCSA-N	493.648	4.353	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	218674286	XMAQFZATAKFZKZ-WFXMLNOXSA-N	470.374	4.396	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC	408815257	QTZVNFKUQYAXFL-XNTDXEJSSA-N	473.312	4.379	30	40	JIEB	
CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)c2ccccc21	408820191	UKVSXBRIJTUNIP-NDENLUEZSA-N	463.515	4.103	30	40	JIEB	
O=C(O)c1ccc(COc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1	408914240	XLIRABVCPHHPDO-RMORIDSASA-N	471.267	4.476	30	40	JIEB	
C#CCOc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OCC	409054197	IAHIKOHZDXJCBN-LPYMAVHISA-N	457.353	4.289	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2	409323562	OIHNNQSVGGLSMQ-LBPRGKRZSA-N	458.312	4.292	30	40	JIEB	
CC(=O)C1=C(O)[C@@]2(C)c3c(O)c(C)c(O)c(C(C)=O)c3O[C@@]2(Sc2ccccc2)CC1=O	1768137	LSOAAVNSTUDKDD-DNQXCXABSA-N	454.500	4.121	30	40	JIEB	
C=CCOc1ccccc1CN(C(=O)Cn1c(=O)oc2ccccc21)c1ccc2c(c1)OCCO2	8882910	PEURJISPRPGRSC-UHFFFAOYSA-N	472.497	4.164	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	9339572	WARXGLMITFTTNE-ZHHPLPSFSA-N	452.526	4.154	30	40	JIEB	
CCOC(=O)c1c(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)sc2c1CC[C@@H](C)C2	13573346	NESSHPMMYDLZDN-RDTXWAMCSA-N	496.614	4.173	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)c(OC)c3)c2c1	15920342	QQKGWDABFGNZRT-XMMPIXPASA-N	488.496	4.305	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	20219441	SFRHDZTXJXBFPL-HSZRJFAPSA-N	452.551	4.012	30	40	JIEB	
N#Cc1ccc2c(N3CCC(CN4CCCC4)CC3)c(S(=O)(=O)c3ccc(F)cc3)cnc2c1	71775260	BERFJEFPQKOSDR-UHFFFAOYSA-N	478.593	4.391	30	40	JIEB	
CCCCCCCCCCCCCCCCC(=O)O[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O	101040797	ATFRKXJEEHZLCP-VQTJNVASSA-N	468.678	4.454	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC	102503986	ZXTWGQLUFPSOCZ-NHFXJNLRSA-N	450.516	4.403	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102885805	QFNYVJSQLFWWRX-CRJQIMHWSA-N	487.556	4.117	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl	102929295	IVSUTLWKMQLVSH-JBCNATCCSA-N	469.900	4.196	30	40	JIEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)S2)c(C)c1	408723748	IPSXFVRVKRULQJ-OVCLIPMQSA-N	495.298	4.413	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OCC(=O)OC	409202916	UGXQQMQKCWZXGS-JDEZVFOISA-N	499.427	4.489	30	40	JIEB	
COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(I)c1OC	409336615	QMCFGDGPSBFTQM-HWWZCSJCSA-N	472.329	4.183	30	40	JIEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C	409402830	JPJGZSGJVRKVES-UHFFFAOYSA-N	471.513	4.285	30	40	JIEB	
N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21	853309	JFVJEYHSKLHNBQ-QRVIBDJDSA-N	464.456	4.367	30	40	JIEB	biogenic
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1	3311365	BSGTVBSOPIJUFN-UHFFFAOYSA-N	473.554	4.342	30	40	JIEB	
COc1ccccc1-c1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)o1	9592523	GBCGTBZYTAVDGE-UHFFFAOYSA-N	459.321	4.460	30	40	JIEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)=C1Nc2ccccc2N1	9631032	BWFGYQFSUDZTIR-UHFFFAOYSA-N	487.541	4.170	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)n(Cc2ccccc2)c1C	9782955	VDLXSJGCAUEZCV-UHFFFAOYSA-N	496.537	4.199	30	40	JIEB	
O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(C2CCCC2)C1=O)Nc1ccc(C(=O)O)cc1	12786166	OYWCMXCKQUMJJJ-YXKKDJNZSA-N	455.511	4.427	30	40	JIEB	
COc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)cc1OC	13040004	UGJHUXDWYRKUGZ-UHFFFAOYSA-N	490.537	4.346	30	40	JIEB	
O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(F)cc1	13304056	YAZSKNCYYBXPJC-LYBHJNIJSA-N	457.246	4.473	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OCC)c2)cc1	16734864	GQNXZSMYEUHGRD-VWLOTQADSA-N	494.588	4.276	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OCC)c2)cc1	16805759	KWHYOCUREKWQLB-QHCPKHFHSA-N	451.519	4.265	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F	33722686	PIZNIQZFQCFGNB-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1C	101650169	DPIRZLKEHNSRSV-OLRQPGBRSA-N	493.370	4.498	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C	102524870	UQQDKOMXGSHPIQ-HVESIFNPSA-N	452.488	4.074	30	40	JIEB	
C/C(=N\NC(N)=S)[C@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	102967190	PYQPPALSFUMXAU-NVAPEYQRSA-N	464.635	4.443	30	40	JIEB	
O=C(C[N+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]6[C@@H]54)c1ccc(Cl)cc1	169620717	MSYMCKLPOMNBQJ-OLEBQYHMSA-N	488.007	4.144	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	226693918	XOYMYKYLIUQSAX-NHIUBJLGSA-N	450.922	4.459	30	40	JIEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)cc1Br	409174372	TZWOJLFXLYZVBK-SZCOZXEOSA-N	451.320	4.405	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C	409344944	JRWVLUYWRYUMKL-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
CC(=O)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409403839	JFTYCCOAUMVFLA-UHFFFAOYSA-N	462.849	4.433	30	40	JIEB	
Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	585090184	FRCWTVPUNNXLAC-YIRSSGIGSA-N	485.245	4.316	30	40	JIEB	
C#CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC	1531339484	ODUFZPBMERMJQS-MFKUBSTISA-N	468.351	4.404	30	40	JIEB	
CC(C)(C)[C@H](NC1=NC(=S)N(CC#N)C12CCCC2)[C@@H](Oc1ccc(Cl)cc1)n1cncn1	999168	PKULLRYOWYEISX-RTBURBONSA-N	486.045	4.349	30	40	JIEB	
Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)c1	2404201	BAXIIWMPOZDWIU-JFLMPSFJSA-N	455.543	4.499	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1	2416487	PITRQNUGGYKQPM-JFLMPSFJSA-N	455.543	4.499	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Br)cc1	6445217	NGFILRLPQNGEKP-HXUWFJFHSA-N	479.286	4.356	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1	9124662	RBAKUQOKKHKIOS-RBZFPXEDSA-N	476.510	4.036	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)n(Cc2ccccc2)c1C	9788807	CNKVXMAPCYYDNR-UHFFFAOYSA-N	452.562	4.281	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20263948	RMMCQCQOASAKPK-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32505964	BKAWHESQCWEWFD-VTYIWZSASA-N	464.653	4.437	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)c1ccccc1	32639291	HALYMXAFKNAJBP-WQYFOXNASA-N	485.812	4.018	30	40	JIEB	
COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C	40160070	XZAWQOMGVMRSTN-UGSOOPFHSA-N	461.609	4.355	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1	57063746	ZDRJQZJQJWWYFJ-SANMLTNESA-N	497.624	4.299	30	40	JIEB	
O=C1CN2C(=C1c1nc(-c3ccc(F)cc3)cs1)NC(=O)c1cc(Br)ccc12	102164399	BBDJENOAWZTLFY-UHFFFAOYSA-N	456.296	4.213	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1cc2ccccc2o1	102497411	VTZMPFXWKHFICX-AYWGPLOBSA-N	480.948	4.230	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1	102873729	CGTVTQIEYPTVFN-HOGKFDNTSA-N	456.970	4.421	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1	102885297	FWNQNZUHFFEUPQ-IUKMQXEJSA-N	473.525	4.429	30	40	JIEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(Br)cc3)c3ccccc32)CC1	104430480	KPBMVYKPXXRGIT-DAFNUICNSA-N	470.367	4.149	30	40	JIEB	
C=CCN(C)C(=O)CCc1c(C)nc2cc([C@H]3CCCN(Cc4cccc(C)c4)C3)nn2c1O	257282579	OUJCEKBOAIYPJK-QFIPXVFZSA-N	461.610	4.008	30	40	JIEB	
CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I	409042063	BECQOUGRRSPPQN-MPUCSWFWSA-N	458.115	4.404	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O	409139716	DRKBMZYLTIDVLA-GZTJUZNOSA-N	478.261	4.088	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccccc1C#N	409212224	QDVWPLPOOIEXHO-JJFYIABZSA-N	480.542	4.381	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O	409325363	YDUWPCAXFFWURM-UHFFFAOYSA-N	450.720	4.361	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1	409355880	FEMDAQAKVBPJFX-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(F)cc1	409402711	FXXDTWJXPNMFPO-SNHGZMDHSA-N	454.885	4.208	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1	409404832	MLEWDGZKFMBLSD-YHDSQAASSA-N	450.922	4.459	30	40	JIEB	
COc1cc(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cc(OC)c1O	585293717	KVESTEFUTZFFDI-OAQYLSRUSA-N	460.538	4.245	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)ccc1OC	781608	SIOUZVYBXQSJMO-IVCQMTBJSA-N	463.530	4.247	30	40	JIEB	
C=CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4	1875148	SHVSDJLABFRIAU-KRWDZBQOSA-N	468.604	4.479	30	40	JIEB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1nn(-c2ccc(Cl)cc2)c(N)c1C#N	3850645	PEZFIQVWTQLYBF-UHFFFAOYSA-N	488.935	4.190	30	40	JIEB	biogenic
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)NC1(C#N)CCCCC1	11589654	KCDKFKVOKAJXCK-OAHLLOKOSA-N	479.920	4.029	30	40	JIEB	
Cc1nc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C#N)cc1C(=O)Nc1ccccc1	12695815	JTLKRFCZJUJFQH-INIZCTEOSA-N	474.542	4.040	30	40	JIEB	
C=CCn1c(Sc2c(C(=O)OCC)cnc3cc4c(cc23)OCO4)nnc1-c1ccncc1	19897627	YOXVWDQPZQCUGU-UHFFFAOYSA-N	461.503	4.131	30	40	JIEB	
COc1cc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc(OC)c1OC	20102578	SSGVCCSCIBRJAP-ZMZPIMSZSA-N	453.520	4.161	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20232992	SXSXXQIAQDYEMQ-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
N#Cc1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CCCCC2	113480867	XSJSPIMEZISOCO-HOTGVXAUSA-N	498.699	4.126	30	40	JIEB	
CC(C)[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	253499334	FFOFTYSLCWUXBX-SDRGBJROSA-N	487.637	4.436	30	40	JIEB	biogenic
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Cl	408570883	MEBFEPOQJLGPMU-FQEVSTJZSA-N	458.927	4.360	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O	408803257	MZNJADRJERBXDJ-SFQUDFHCSA-N	455.308	4.297	30	40	JIEB	
Brc1cc(/C=N/c2ccc(N3CCOCC3)cc2)oc1I	408955717	YRWUVYKVRUJYDB-VCHYOVAHSA-N	461.097	4.234	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC#N	409168002	KLYPFBWWTJKKCW-NDENLUEZSA-N	483.571	4.385	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	409403884	NJHZTBHERWINCV-SFHVURJKSA-N	471.513	4.285	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1	649091	CLSAXZGVICRULU-IQGLISFBSA-N	463.530	4.334	30	40	JIEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cccs1	2408825	RNCUCLUDKOAPPK-NRFANRHFSA-N	493.589	4.196	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccncc3)cc2)c1	4041217	WUMPEPHNNCQCPJ-RUZDIDTESA-N	471.557	4.109	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccc(Br)c1	8895088	KZIWVLZHGLCXMV-YDJIHCHBSA-N	475.358	4.352	30	40	JIEB	
Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C(=O)O)cc2)n1	9139364	DFLFSJQCJREITQ-NRFANRHFSA-N	457.534	4.486	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9291701	PCXHCWDUOXISRW-AVRWGWEMSA-N	471.557	4.438	30	40	JIEB	
C[C@@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2NC1=O	14230522	VGLGQVOLFABALD-HNNXBMFYSA-N	472.526	4.261	30	40	JIEB	
CN1C(/C(O)=N/c2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)=CC(c2ccco2)=NS1(=O)=O	20220027	GRXXWIRQKYJXOY-UHFFFAOYSA-N	468.447	4.132	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20233477	BFFPHBDTPLKJJD-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
COC(=O)COc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100056075	MANRXDZVFKNMLF-JOCHJYFZSA-N	456.535	4.098	30	40	JIEB	biogenic
CCCCCCCCS(=O)(=O)N/N=C(\C)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	101419560	SUGVHPXHLILVAR-SYUFFQTLSA-N	461.628	4.370	30	40	JIEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102374105	NGLXWMLJAYJIBC-MRJHHRETSA-N	487.394	4.220	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102885357	YFNTXFNNRMOJLP-NXLSWJSLSA-N	486.480	4.030	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O	408741109	KEUZLQDULPDUHE-LFIBNONCSA-N	457.349	4.023	30	40	JIEB	
CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)c1C#N	408748760	CCRLIILETNYIKW-FJAKRLOMSA-N	487.610	4.054	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC#N	409219284	PDTHUZWSQPCVBF-NVMNQCDNSA-N	475.885	4.065	30	40	JIEB	
COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br	409294247	ARDBARZHUDNOBN-UHFFFAOYSA-N	451.118	4.121	30	40	JIEB	
CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@@H]1c1ccc(OC)cc1OC	409337447	UEFLLSJKNXMWAW-JOCHJYFZSA-N	451.548	4.346	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409353551	NCRMOIICEVCTQA-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O	1081802630	GORXQCVCWBHXSQ-RHLNUJDMSA-N	457.438	4.270	30	40	JIEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N	1531195521	ZVKTWEYWUAOIIT-ZMFRSBBQSA-N	499.365	4.258	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c(OC)c1	1531351485	UPIHYIAASYDYLJ-JUCPORTRSA-N	499.365	4.474	30	40	JIEB	
CCOC(=O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	717893	WIXQQNQJVNIZIL-GOSISDBHSA-N	478.726	4.244	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1	1437537	CFTYILRFCDYAMM-CKBSFLJSSA-N	487.350	4.394	30	40	JIEB	
C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl	2127572	NKYOJBBRMZTCMP-UHFFFAOYSA-N	453.922	4.240	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCCc1ccccc1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F	2413736	XDCZBODSKHZZJM-DEOSSOPVSA-N	474.479	4.429	30	40	JIEB	
O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3211606	RGMGOIHROSUXTD-UHFFFAOYSA-N	482.627	4.333	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc12	3291087	GVMXHGNXPMCEJT-UHFFFAOYSA-N	460.346	4.268	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1F	4767464	BSFZBQSJRQJAHK-UPNLOYSTSA-N	455.526	4.315	30	40	JIEB	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cn(C)nc2C)C2=C(CC(C)(C)CC2=O)N1	8440415	FLQIEXNWQMHHOG-HXUWFJFHSA-N	484.398	4.129	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccc(Br)c1	8836518	KZIWVLZHGLCXMV-NHFXJNLRSA-N	475.358	4.352	30	40	JIEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1OC	9303900	DDDQGMVYOFWEQO-UVHMKAGCSA-N	456.506	4.253	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O	9678641	VLZHZSSADGAJEC-ODLFYWEKSA-N	486.502	4.164	30	40	JIEB	
C=CCc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)c(OC)c1	12765433	IKZQHNWASZYBNW-GOSISDBHSA-N	460.452	4.106	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1	15880047	HXAOBLAGCFZBGP-CPJLOUKISA-N	486.524	4.201	30	40	JIEB	
N#Cc1cccc(COc2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)c2)c1	32290844	QAWPSCJESCYICO-UHFFFAOYSA-N	475.570	4.149	30	40	JIEB	
CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)c(F)c1	58176667	SCRKOEVTUQYPIB-INIZCTEOSA-N	468.598	4.380	30	40	JIEB	
CC(C)C(=O)C1=C(O)C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@H]1c1cccc(C(F)(F)F)c1	58312272	KSFKDDZBDGHYTC-SFHVURJKSA-N	467.465	4.234	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1	100302486	AEQRFIBCXXEWNK-PQAWCTTNSA-N	477.358	4.415	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C)o3)oc12	102746813	PAZUUNTURHTOGU-MRJHHRETSA-N	461.474	4.051	30	40	JIEB	
Cc1cc(I)ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408740887	IXNHPOMXGJRFAT-SLSPDHCBSA-N	497.745	4.019	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1OC	409347623	QHUIELWPNFARAX-MOSHPQCFSA-N	468.531	4.116	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1	409348717	SGFFNHATHJYQSJ-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	409408383	QGEZLTXPTCBZTG-AMIJONBRSA-N	497.511	4.331	30	40	JIEB	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)ccc1O	604406379	UFCSDTYQCKEWFX-OYPWENPISA-N	474.465	4.475	30	40	JIEB	biogenic
CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384015	CZKVPCNIQYFYNV-VFKGCLKRSA-N	484.556	4.342	30	40	JIEB	
CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1	2323605	IMKBMKJDWLOGHZ-AFUMVMLFSA-N	477.571	4.342	30	40	JIEB	
COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1Cl	2647133	ZGXXLLJLZFEPMP-UHFFFAOYSA-N	485.949	4.306	30	40	JIEB	
CCn1c(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccs1	8883362	HNMRXXKPYJABKD-UHFFFAOYSA-N	487.632	4.112	30	40	JIEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12539554	IYKVYBLTHKPFDS-UHFFFAOYSA-N	478.643	4.432	30	40	JIEB	
COC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C#N)c1C	14269503	JVRDUHZGUXIVEP-UHFFFAOYSA-N	465.556	4.421	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	15080868	OMXKLSKIYMSPQF-LJQANCHMSA-N	483.779	4.197	30	40	JIEB	
C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Oc2ccccc2C#N)nc1	32915945	ZSRIWKBVPVIRHF-CQSZACIVSA-N	465.307	4.265	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	33385396	PKGXUNPJGNRCCQ-HNNXBMFYSA-N	455.971	4.339	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1	100302488	AEQRFIBCXXEWNK-BQLPPPQFSA-N	477.358	4.415	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1	101062498	ARVZGCWTQPNWLS-NHFXJNLRSA-N	466.335	4.158	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1	101219083	IYYRUKSAVPSTDR-LRJXLTTPSA-N	479.583	4.217	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)s1	102878674	IRZVPDZWHCJUOI-HVESIFNPSA-N	468.406	4.440	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102896498	MYOIRRXWMXSYNL-NPJIAGGLSA-N	488.540	4.453	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N1C	408929639	LYBRHOBCVOBRCV-OPZVMXLVSA-N	461.337	4.258	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCCC	409066409	OQQAIZCHBJXQRK-RCCKNPSSSA-N	464.518	4.278	30	40	JIEB	
C#CCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC	409079645	LINSFOQMHHEESI-WJDWOHSUSA-N	473.266	4.046	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409363444	WPYPRCGZRYKQEO-KRWDZBQOSA-N	494.577	4.211	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)cc1	1531255952	YPFCMDSVUUZSOG-ASWQUVMUSA-N	486.366	4.495	30	40	JIEB	
COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	714650	SCDDABYMDBUZRK-OAQYLSRUSA-N	466.921	4.331	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	6239696	CBBHXZUZMVRQMP-QHCPKHFHSA-N	458.470	4.424	30	40	JIEB	
CN(CCS(=O)(=O)OCC(F)(F)F)c1ccc(/C=N/Nc2nc3ccccc3s2)cc1	12524502	YTXSBUUKWBIQOQ-FSJBWODESA-N	472.514	4.087	30	40	JIEB	
CN1c2ccccc2C(C)(C)[C@@]12CC(c1ccc3c(c1)S(=O)(=O)c1ccccc1/C3=N\O)=NO2	12618334	GBEJJRQYAFJIPW-DHJMZRGKSA-N	473.554	4.308	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	16805648	OPDCWMANXOSYFL-VWLOTQADSA-N	494.588	4.107	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Br)cc2)cc1OC	18198039	ZJPGKJYOLLWBPR-IVZQSRNASA-N	481.350	4.474	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1	33776742	IJIDJWDZSJLLFT-GKSUEIBXSA-N	477.336	4.485	30	40	JIEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc(Cl)nc3)cc1)=C2	49543335	MQTITNKLXFGRDS-UHFFFAOYSA-N	491.931	4.436	30	40	JIEB	biogenic
CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1	96797735	ODLSAQJUSJKNBU-JXFKEZNVSA-N	454.573	4.396	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102709123	ABLPNRCFXQYXRB-YDJIHCHBSA-N	454.866	4.367	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N/c1ccc(N2CCOCC2)cc1	103848429	FOISLVZQVGXEQX-SPENCLSHSA-N	492.645	4.292	30	40	JIEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccccc1Br	408535323	NPRKZVDAJXIFIM-LBPRGKRZSA-N	454.202	4.069	30	40	JIEB	
CC(C)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409168592	MPSAGGACIUMIPS-GZFRWTSMSA-N	479.602	4.428	30	40	JIEB	
N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2445733	KNSMZPRPPITINS-HSZRJFAPSA-N	463.541	4.307	30	40	JIEB	
CCCCOC1(NS(=O)(=O)c2ccccc2)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl	3095682	RAAZZPCXQYBXGM-UHFFFAOYSA-N	459.178	4.439	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccsc1	8415644	KHKSIGUVZJUDSD-PTUXOGIPSA-N	495.597	4.471	30	40	JIEB	
COc1ccc(CN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCCC4)o3)SC2=S)cc1	9159669	USMUPISBLLHHDH-LDADJPATSA-N	454.577	4.337	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1	9241704	DMLMMSJHAKTADV-XMMPIXPASA-N	464.562	4.179	30	40	JIEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	9353171	PGOBQKKQYBFBRY-JOCHJYFZSA-N	454.578	4.012	30	40	JIEB	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	9672920	SYWFTAAQABFFJS-UPKQVVFYSA-N	455.551	4.042	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	19881746	ZTHBBOGHXDITQU-DWXRJYCRSA-N	495.547	4.394	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Cl	20190869	RFWPPPIMPIACFB-YHJVDBJQSA-N	478.010	4.249	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634932	NCINXEBBBXZWJH-OBVRQNTFSA-N	454.923	4.006	30	40	JIEB	
O=C1C[C@@H]([C@@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@@H]1[C@@](O)(C(F)(F)F)C(F)(F)Cl	73354579	AGMRKTJBFHLLHW-XVCLALHZSA-N	463.095	4.222	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1	96101674	CDISXDYBIXLWID-QFIPXVFZSA-N	475.936	4.161	30	40	JIEB	
CCOc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1	100822236	PELIJDKLTMBLRI-VYIQYICTSA-N	462.527	4.464	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1	102862094	NQXUJRGQLOCAEN-VFJWVMJUSA-N	472.453	4.398	30	40	JIEB	
Cc1cccc(OCCCC(=O)N2C[C@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)c1	103027042	HPWHFFUZEANKQI-FTGFMQHASA-N	475.636	4.056	30	40	JIEB	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	408595497	JMJFEZMAQFYDHQ-UHFFFAOYSA-N	466.563	4.259	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)S2)cc1	408760634	CAUDDSDXFQCYJV-WQRHYEAKSA-N	460.939	4.354	30	40	JIEB	
CC(=O)Oc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409295323	OCRXSBAYGAVEPI-UHFFFAOYSA-N	479.128	4.037	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(C)cc1	409401662	BRENSHIATDAVCS-BSWISCRUSA-N	495.373	4.486	30	40	JIEB	
C=CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531259217	XCHRIIUPDSCFHG-YDZHTSKRSA-N	471.311	4.467	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc(F)c1	4767344	FRDQZEAIGHKVGA-YCASGBEESA-N	463.505	4.182	30	40	JIEB	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3cccc(C#N)c3)n(C)n2)cc1	8635358	WNVYWNHHSVGBDM-GPUOULLFSA-N	499.688	4.189	30	40	JIEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	8763631	XSIGVMYAEFMPTP-YISMEOAQSA-N	493.404	4.305	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1I	9311359	PVQGNMPLIGWXSV-BHGWPJFGSA-N	499.268	4.491	30	40	JIEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C[C@@H]2CCCO2)cc1	12311512	UPRWOFYALQXRLG-CAZBUKLKSA-N	473.982	4.488	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1	13661411	ISBKISPBYJNBKA-BXPXOOBPSA-N	452.319	4.282	30	40	JIEB	
C=CCNC(=O)[C@@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1	16981462	MQPKCTMILRWQFQ-MRXNPFEDSA-N	457.596	4.087	30	40	JIEB	
CCOc1ccccc1NC(=O)COc1ccc(F)cc1C(=O)c1cc(C#N)c(=O)n(C(C)C)c1	32958126	HIJCJIJVGOBEPQ-UHFFFAOYSA-N	477.492	4.087	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	96279686	PKCUYSMZECYVQR-ASSNKEHSSA-N	484.530	4.295	30	40	JIEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2ccc(Cl)c(Cl)c21	100909957	ICNSIUFNMXMUMB-ATJXCDBQSA-N	451.331	4.410	30	40	JIEB	
COc1ccc(/C=N/N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)c(OC)c1OC	102724195	NHALBKPDXKEHQH-SBIRALGMSA-N	450.520	4.432	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102933412	RXDQYHAILVDUTM-HVESIFNPSA-N	497.485	4.064	30	40	JIEB	
Oc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	408930990	FVBNMBPMBLOQAF-RGVLZGJSSA-N	487.135	4.347	30	40	JIEB	
Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1Br	409159941	CNKFSNKDDOLGLT-KNMXLZQGSA-N	452.352	4.306	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc4ccc(C)cc4[nH]3)C[C@H]1C)C2=O	604406405	YSDSCWQWNXIIKW-SHZVTRLKSA-N	481.936	4.138	30	40	JIEB	biogenic
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8743804	ZMXDJBJHVMGVMY-XMMPIXPASA-N	474.513	4.362	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C	9236695	QDYIAAHFKCYNOP-HSZRJFAPSA-N	495.620	4.246	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccncc2)CO3)C1=O	9423258	RARGNCOGBFXYAK-MYKKPKGFSA-N	460.486	4.076	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1[C@@H]1COc2ccccc2O1	9441678	POKIPSWMXJNZLO-NRFANRHFSA-N	488.573	4.202	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	13509528	CZXAZTHBQHFRBZ-XMMPIXPASA-N	498.649	4.384	30	40	JIEB	
C=CCn1c(SCC(=O)N2CC=C(c3ccccc3)CC2)nnc1[C@H]1COc2ccccc2O1	14117335	JWOKFOUIOZOXIS-HSZRJFAPSA-N	474.586	4.385	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	19881742	ZTHBBOGHXDITQU-WXTAPIANSA-N	495.547	4.394	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F	20328545	VYMDSLJKRYLBKI-MZNJEOGPSA-N	466.553	4.459	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1Cl	32604294	FGGHPFAUKZERRR-UHFFFAOYSA-N	474.970	4.445	30	40	JIEB	
CCOc1ccc(I)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2	36612611	KBCFPIOXRHGDRT-UHFFFAOYSA-N	463.315	4.391	30	40	JIEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	36638682	IBKCPHQQQBCICL-NDHANDMVSA-N	454.923	4.006	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccc(OC)c(OC)c2)ccc1N1CCCCC1	59489802	FCZNBWLLPSKAFT-XIEYBQDHSA-N	459.612	4.475	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccccc1	102819556	AXCQFQOORUVFCD-PNJMJVHGSA-N	491.544	4.393	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1	102868768	CTBFGPIINCLCLE-NXLSWJSLSA-N	474.513	4.207	30	40	JIEB	
O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Cl)nc1	102972354	LAGLQFQZKYFNFV-HKOYGPOVSA-N	474.689	4.382	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3C=C[C@H]([C@H]2COS(=O)(=O)c2ccc(C)cc2)C32CC2)cc1	104151214	JCUAZJAWKPLIGE-NVPYSNMXSA-N	488.627	4.243	30	40	JIEB	
CN(C)c1nc(N/N=C/c2ccc(-c3ccccc3C(=O)O)o2)nc(Nc2ccc(F)cc2)n1	408720619	AGOIGUYMSAGOCR-DHRITJCHSA-N	461.457	4.225	30	40	JIEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)c(C)c1	408850989	SXVFAIAZDXOQBI-OEAKJJBVSA-N	474.586	4.009	30	40	JIEB	
C#CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC	408941350	PFLCQZUHNBHCTQ-JAIQZWGSSA-N	463.244	4.122	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O	409008410	YBNCPSWNAFGNFG-BOPFTXTBSA-N	473.934	4.224	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1Cl	409057644	LOZKVVGMBZYAQC-PDGQHHTCSA-N	475.353	4.153	30	40	JIEB	
C#CCOc1c(I)cc(C[C@H]2SC(=O)N(CCCC)C2=O)cc1OCC	409162153	SALZMIVFBMCIBX-MRXNPFEDSA-N	487.359	4.109	30	40	JIEB	
O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409300383	YROSVKTYDYSMSX-UHFFFAOYSA-N	454.398	4.329	30	40	JIEB	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)ccc1O	1082733013	NOGKELOCLVEIJP-TVSCDJBNSA-N	472.449	4.229	30	40	JIEB	
Cc1ccc(CN2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1C#N	1549174390	CIDHCOPPGZKLHE-AREMUKBSSA-N	470.617	4.082	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N	1104186	PLCZXVDORWBZBV-UCQKPKSFSA-N	481.508	4.198	30	40	JIEB	
COC(=O)c1sccc1N1C(=O)C(Nc2ccc(Cl)c(Cl)c2)=C([n+]2ccc(C)cc2)C1=O	2388177	OULOORFYYPFGNP-UHFFFAOYSA-O	489.360	4.292	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)c2C#N)C1	3368937	PUZFXPPSRJHBCN-QAPCUYQASA-N	454.548	4.098	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	8396088	MTORKLUFWWAOKQ-KBVGCWLLSA-N	470.341	4.010	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	9046386	IMPZRANNKGWONT-HOGKFDNTSA-N	472.607	4.309	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c2C#N)C1	10186901	IZXOXUWIHDEAFV-GFCCVEGCSA-N	484.068	4.499	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	16713819	HHMIQSIOQRGPRH-QHCPKHFHSA-N	454.542	4.309	30	40	JIEB	
O=[N+]([O-])c1cccc(/C=N\Nc2nnc(N/N=C\c3cccc([N+](=O)[O-])c3)c3ccccc23)c1	33499857	RLMWCAGFQVCHIH-GACBQCINSA-N	456.422	4.338	30	40	JIEB	
C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)Nc1ccccc1CC	35683068	LXVIXMNGYVKEBW-SSEXGKCCSA-N	487.423	4.126	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	72191700	JBFDWISHTFRIOV-ZDUSSCGKSA-N	491.042	4.413	30	40	JIEB	
C=CCN(C(=O)CSCc1c(C)noc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	95953067	MNNDBIGOTVULGI-UHFFFAOYSA-N	477.633	4.271	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102725283	CZBCEJQTAGBZMI-YDJIHCHBSA-N	454.866	4.280	30	40	JIEB	
Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O	102933479	AQAFWVQFNAVLQE-QJOMJCCJSA-N	450.347	4.108	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1Cl	239173806	ORYFZRPEIWTRLT-KCQAWASRSA-N	462.933	4.315	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	408702364	AARFVOBPPMRVAI-BVYAJCBJSA-N	465.546	4.497	30	40	JIEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)O	409086958	IAVAQHKSGGXLIP-QPJQQBGISA-N	492.204	4.294	30	40	JIEB	
COCc1cc(C)nc(SCC(=O)Nc2cc(Br)cc3cccnc23)c1C#N	717061	SREYFZZDLUMDCC-UHFFFAOYSA-N	457.353	4.450	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	863432	VBJYHGXLGWSMBG-VOIUYBSRSA-N	451.494	4.378	30	40	JIEB	
COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O	3477575	UYDDZXKOZMICRY-UHFFFAOYSA-N	470.554	4.433	30	40	JIEB	
CCOC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1	3665036	DNOXNCRUOQALFI-HSZRJFAPSA-N	492.572	4.365	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	6143609	OCIZLFYEUPZALT-VWLOTQADSA-N	490.556	4.132	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(OC)c1	8904935	GQBYANPPXGKYSB-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C	8996783	DLQMVKWMESFYRC-KRWDZBQOSA-N	470.478	4.452	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)ccc1OCC(=O)O	9323834	HIOJINBSBVYPLN-FRKPEAEDSA-N	453.303	4.357	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C	13569394	NRPRQZZTGNJXHF-HNNXBMFYSA-N	458.492	4.222	30	40	JIEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1	13584503	WJWHZVPJQQSYDC-UHFFFAOYSA-N	465.394	4.405	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2cccc3ccccc23)c2ccccc2)cc1	24975705	NTSQFAXNGJRGRY-HSZRJFAPSA-N	458.539	4.347	30	40	JIEB	
CC(=O)[C@H]1[C@H](c2cccc(I)c2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	36254085	SXSDSLKBZGCQBZ-PCCBWWKXSA-N	465.294	4.407	30	40	JIEB	
COc1cc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)ccc1OCc1ccccc1	49590349	OIIJIYROBTVGHS-XMMPIXPASA-N	459.521	4.436	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)c1	102868462	UFILZMCIPVWOGO-NPJIAGGLSA-N	494.588	4.010	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1	102877114	WDNDFPSFPQYLJW-MWCANZRFSA-N	483.520	4.419	30	40	JIEB	
N#C/C(C(N)=O)=c1/cc(NC2CCCCC2)cc2c1=N[C@@]13CCCC[C@H]1CC1=C(CCCC1)N23	104042210	DZVVMIPMTURVNU-WTPAYDBVSA-N	457.622	4.149	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1	409134468	TVHRUKBFXVMTLD-NRFANRHFSA-N	494.931	4.263	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1	409357995	LIWRGLTVAHVJJV-UHFFFAOYSA-N	497.433	4.197	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCO3)C4=O)cc1O	1081803254	AZNXCXKTVQCQOG-QPCOYWRUSA-N	458.422	4.187	30	40	JIEB	
CC(=O)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531178000	VCGRKWQRTRNAKY-KSEXSDGBSA-N	487.310	4.172	30	40	JIEB	
COCCNC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CC3)C2=O)c2ccccc21	2175882	SMLDFGSYJSOCEN-YPRVEJFFSA-N	474.586	4.170	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F	2392270	VIBIBUJBXZCDBN-XMMPIXPASA-N	456.464	4.403	30	40	JIEB	
COC(=O)c1sc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c(C(=O)OC)c1C	3456856	JICYGEGHLDYUPT-UHFFFAOYSA-N	464.499	4.186	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1	4764510	OWICCBYIAMXOGG-NQZBTDCJSA-N	457.954	4.439	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	8396476	PUUBWKNHHJIFFL-LZYBPNLTSA-N	461.699	4.220	30	40	JIEB	
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccc(OC)cc1	8396543	LWVGKJRBCBVSFH-PFMNSIPKSA-N	467.591	4.091	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	8739423	XJPFMTVPQVNMRR-HXUWFJFHSA-N	484.892	4.445	30	40	JIEB	
C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12	8871176	CGZCMSIBVCGUIQ-SSGLAOATSA-N	452.518	4.393	30	40	JIEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)sc2c1CCC2	9223828	PRDZHNADRJAERC-UHFFFAOYSA-N	469.632	4.027	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	9328611	GDRQTKBBTFGKDM-NPJIAGGLSA-N	496.604	4.255	30	40	JIEB	
O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)SC(N/N=C/c2ccc(Cl)cc2)=N1	9359224	JGLUCHMRPQGEKG-LKKXKRCMSA-N	465.760	4.053	30	40	JIEB	
COc1cccc(OCC(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)c1	12558502	FSPRIHUBKBUFSR-LVWGJNHUSA-N	452.308	4.068	30	40	JIEB	
CC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1	12647879	ZKFUHWDVDWINLZ-BSYVCWPDSA-N	470.507	4.336	30	40	JIEB	
Cc1cc(OCCCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)ccc1Cl	13008337	SIABJNCJGQVUMH-UHFFFAOYSA-N	454.914	4.276	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OC(C)C	19972620	CJPWRTRRNCLPFG-QHCPKHFHSA-N	452.551	4.018	30	40	JIEB	
COc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1OC	20132768	GTYIJQCRDKCFQH-BUVRLJJBSA-N	464.543	4.498	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634906	JWOPGXYVSQWCLB-NVWDTSRTSA-N	454.923	4.006	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1	102928361	PDSJMVBIJZIZIM-LFVOPCPISA-N	481.401	4.199	30	40	JIEB	
N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc2)CC1	226073542	RPKHHSIEFSTVST-UHFFFAOYSA-N	488.407	4.044	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OC)cc1OC	408791896	DYVGGJXIWRYHFR-LJQANCHMSA-N	470.319	4.208	30	40	JIEB	
CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OCC(=O)O	408854889	AXRUCQVRUQADGN-SXGWCWSVSA-N	495.326	4.342	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1	1531296520	AGFWFPXRTNXISB-FDMDUGQKSA-N	472.339	4.407	30	40	JIEB	
COc1ccc(N/C=C/C(=O)c2cn(Cc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1	3116907	DOPPQGXNYIMCIQ-FOCLMDBBSA-N	485.515	4.063	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	8905228	ZOXOXTOFOXKQPZ-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)c1	9222395	XVUJVOYSJNBOSK-QCKNELIISA-N	483.572	4.002	30	40	JIEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C	9360090	BEXBMMHHMZYMCM-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C	9413501	HOUBGAWFWHFRMS-DEOSSOPVSA-N	466.578	4.260	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	9577464	DNWAHDYBHAFBHN-SEAWGRMISA-N	475.291	4.262	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)sc2c1CCCCC2	9590984	QBFKDIIYVRYDLK-UHFFFAOYSA-N	497.642	4.399	30	40	JIEB	
COc1ccc(-c2nc(C)c(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)s2)cc1OC	12995388	IDPGTRLDXISJOT-HXUWFJFHSA-N	480.565	4.298	30	40	JIEB	
Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	13081039	XAPAAZNVXIAPKF-OAQYLSRUSA-N	465.550	4.398	30	40	JIEB	
CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=N\Nc1ccc(OC(F)F)cc1[N+](=O)[O-]	13303924	QCRYCVMSVMJPIB-MYYYXRDXSA-N	457.315	4.406	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(O)cc3)cc2)c1	13569227	RQRLGQTWOFEPAW-AREMUKBSSA-N	486.568	4.420	30	40	JIEB	
CCCCc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3cccnc3)c2)cc1	22530772	CWYBCKGORNHLKA-IMRQLAEWSA-N	450.564	4.379	30	40	JIEB	
Cc1ccc(C)c(Nc2nc(N/N=C\c3ccccc3OC(C)C)nc(N3CCOCC3)n2)c1	30295554	QYXVGWVXWGTVLH-QQXSKIMKSA-N	461.570	4.302	30	40	JIEB	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@@]1(C#N)C(N)=O	35828585	JDNFOGDUUBKQNK-GSTLAZBSSA-N	463.537	4.331	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	35877224	CDBMGSBFEUPBSF-QOJFYFMMSA-N	452.334	4.170	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(N(C)C)cc1)c1ccc([N+](=O)[O-])cc1	59959542	OMQGCWLUBPMVTR-KVYREEOHSA-N	457.534	4.428	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3C)cc2)[C@H]1c1ccncc1	102534533	HJUHVZBBFVQKDV-SBXHHDGASA-N	458.514	4.037	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1	102561241	QRHSRHFYHBBRCL-HOGKFDNTSA-N	460.442	4.238	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C	102876249	RQLPGORKYRXWQR-ZZIWUOEGSA-N	495.620	4.305	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](c2cccs2)C3)cc1	103011188	BBOWFRUIVGNEAM-MTNREXPMSA-N	481.570	4.081	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1F	409149247	ZSUAZYMPAGHFDD-JOCHJYFZSA-N	467.493	4.268	30	40	JIEB	
O=C(Cn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21)N1CCOCC1	409300092	URCAYSKULOQKDG-UHFFFAOYSA-N	497.599	4.140	30	40	JIEB	
CCCCCCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	604404523	DAGUTEPKCZYFAN-RUZDIDTESA-N	479.577	4.295	30	40	JIEB	biogenic
O=C1CCCc2cc(C(=O)N3C[C@@H]4[C@@H](C3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)ccc2N1	1616285640	ZDXQMCOMFMZSAZ-VXGBXAGGSA-N	456.333	4.204	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1OC(C)C	4765627	JBZKLCPZIBYALY-BSDZUQITSA-N	499.604	4.055	30	40	JIEB	
COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O	8399441	NZMHXMYERRFZLF-GIJQJNRQSA-N	487.331	4.109	30	40	JIEB	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	9088813	QFJBNLHOKATTIF-QFIPXVFZSA-N	476.441	4.101	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1	9295729	MTOBEFXMORLKOU-RMUFZPDGSA-N	456.520	4.123	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(Br)c1OCC(=O)N(C)C	16407230	GEFUZFBLGXFLAK-IZZDOVSWSA-N	462.340	4.220	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(S(=O)(=O)c3ccccc3)C2=O)cc1	17886773	KWLZYORAAJOJRD-MONKAWABSA-N	479.583	4.344	30	40	JIEB	
C=CCn1c(S)nc2cc(C(=O)NCc3ccc(CN4CCC(C)CC4)cc3)ccc2c1=O	31201202	VSMKCTIVYMLDBZ-UHFFFAOYSA-N	462.619	4.033	30	40	JIEB	
C=CCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1	96222383	XECFYVKJLIHSSM-MRXNPFEDSA-N	488.448	4.288	30	40	JIEB	biogenic
Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1C	101650165	DPIRZLKEHNSRSV-LRWZUSMTSA-N	493.370	4.498	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC(=O)OC	408789086	NXFIHOSTXVFSPK-NRFANRHFSA-N	497.931	4.032	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409068830	IXRQXCXUQDTZOI-KBVGCWLLSA-N	470.341	4.010	30	40	JIEB	
COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(=O)O	409301402	BBMPIWXEWOZSOV-UHFFFAOYSA-N	497.429	4.437	30	40	JIEB	
COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/c1cc(OC)c(OC)c(OC)c1)C2=O	1081803280	RAIBZKNZHHHYSH-HGMDMCOWSA-N	491.496	4.124	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9066076	WFONVOZDAXSVHL-NXLSWJSLSA-N	499.007	4.273	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1	9334048	LIKMZXAYDWRRFZ-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3[N+](=O)[O-])N(CC(C)C)C2=O)cc1	9440261	DOVARWVGXPQPIH-XMVGPFMNSA-N	468.535	4.414	30	40	JIEB	
CCCn1c(/C(Cl)=C/c2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12551929	VONWTHXLPPIRGI-ZHZULCJRSA-N	470.982	4.076	30	40	JIEB	
COC(=O)c1cc(/C=N/OCC(=O)Nc2c(Br)cc(C)cc2Br)oc1C	12941092	SMXSBHGBLBMIGS-IFRROFPPSA-N	488.132	4.197	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	15920299	GVTCIQNLVCDVGA-DEOSSOPVSA-N	493.512	4.135	30	40	JIEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC	17242807	GYRCQGNQRXXSJP-OAQYLSRUSA-N	461.522	4.024	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(OC)c1	20219861	SHJFBXLTHHELOZ-QHCPKHFHSA-N	478.545	4.370	30	40	JIEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O	33356480	RRIZQRAGJRHVPV-UHFFFAOYSA-N	453.587	4.198	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O	35898288	OOIRTAPAFWUPGL-SIJSFFJVSA-N	499.947	4.013	30	40	JIEB	
CCOc1ccc(/C=N\NC(=S)N/N=C/c2ccc(OCC)c(OCC)c2)cc1OCC	38799018	RGIDQQLKYLTRQW-QTCLYGBFSA-N	458.584	4.114	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Cl)c3n2CC)cc1	100821305	MUQZRFGHXUFGJS-GYHWCHFESA-N	476.023	4.480	30	40	JIEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101308101	VGZCUOSDNMQQJT-QLZJJRAHSA-N	477.007	4.452	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1OC	102867543	WWZRIMOGBSFPBN-MOBKVPTQSA-N	460.442	4.238	30	40	JIEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1	223031787	NMXOIPIBUXRPTP-VWLOTQADSA-N	472.585	4.189	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1-c1ccccc1O	408600436	YHVIGNDWTPZNMX-UHFFFAOYSA-N	458.927	4.008	30	40	JIEB	
C/N=C1\S/C(=C\c2ccc(OCc3ccc(I)cc3)c(OC)c2)C(=O)N1C	408777988	NPTHEOKUUPZKFM-CXDOZEDNSA-N	494.354	4.411	30	40	JIEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OCC	409051229	BZWNIJACUUMGHG-GDNBJRDFSA-N	471.316	4.147	30	40	JIEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409281486	MNVROWQMJUSYQG-HNNXBMFYSA-N	494.504	4.095	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1[N+](=O)[O-]	409316925	RRELQCVJICQMGK-UHFFFAOYSA-N	489.326	4.309	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	409403881	NJHZTBHERWINCV-GOSISDBHSA-N	471.513	4.285	30	40	JIEB	
Oc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c(O)c1Br	1226968	FUOGBKUKBVUSCS-KEBDBYFISA-N	456.134	4.210	30	40	JIEB	
COC(=O)c1ccc(/C=N/OCc2cccc(CO/N=C/c3ccc(C(=O)OC)cc3)c2)cc1	3337654	RPNJGAUCUQZVHT-DPCVLPDWSA-N	460.486	4.361	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1	8894882	ZIGZCRNBKDZOJS-QFIPXVFZSA-N	476.485	4.348	30	40	JIEB	
COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1	9283634	XHCUADUXFYZOPA-NTCAYCPXSA-N	475.545	4.189	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	9350873	JRKYUSVCIWYLOX-QHCPKHFHSA-N	499.560	4.114	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)c1	9765580	VNPYCJXILRNGBX-UHFFFAOYSA-N	469.950	4.073	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)cc1	12319863	ZGFHWTLTOVWDJR-VZPUWSDOSA-N	451.563	4.484	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)NCC2CCCCC2)c1	13055977	TWIQWFIECGYEFV-UHFFFAOYSA-N	465.575	4.142	30	40	JIEB	
C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1)C12CC3CC(CC(C3)C1)C2	15395866	MDQVMAHVLLQXTL-SLFMHBNRSA-N	477.630	4.475	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	102506073	MTVWKXCOMYBYOL-IUKMQXEJSA-N	472.589	4.287	30	40	JIEB	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1	118928578	IUGRRACPSNBQRS-DNIJMTIHSA-N	493.556	4.360	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(Cl)c2)cc1	226080521	WWSBCWWMWDIULX-UHFFFAOYSA-N	485.949	4.233	30	40	JIEB	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCO3)C4=O)cc1O	524730888	AZNXCXKTVQCQOG-MITZEZRWSA-N	458.422	4.187	30	40	JIEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)OCC	1531337315	XIEQWOHVIZOACA-CAUYNWHBSA-N	486.366	4.324	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	8859300	PBBULEISKCBVDF-XMMPIXPASA-N	493.535	4.488	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1OC	8899214	KRFKAYPZWQUTTD-NXLSWJSLSA-N	466.578	4.201	30	40	JIEB	
C[C@@]12C(=O)N(/N=C/c3cccc(Oc4ccccc4)c3)CC(=O)N1CCc1c2[nH]c2ccccc12	9034072	LUYOPGMOTLYDJZ-KUFLNJEKSA-N	464.525	4.436	30	40	JIEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C)o1	9042323	USCWCVRQWAJFPV-MRJHHRETSA-N	460.958	4.404	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9354313	AAJFOCOTDMVLBZ-VOIUYBSRSA-N	481.545	4.032	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9374154	DHCZEWBHZDTEGJ-WAIKUNEKSA-N	451.519	4.024	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OC(F)F)cc1	12561333	WZZLIZZGLOOLCZ-ZMOGYAJESA-N	492.460	4.452	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	19972612	OVSMYQYEYJNACU-DEOSSOPVSA-N	482.577	4.028	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2C)N(C[C@@H]2CCCO2)C1=O	28705505	COWGRMGSSYSTAK-UIRXZSOGSA-N	498.561	4.051	30	40	JIEB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	97984260	CDFAQIZRLYQCEQ-RRUGBERISA-N	476.339	4.324	30	40	JIEB	
CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)s1	101667886	YAZQAODPHBQLQI-LPYMAVHISA-N	454.533	4.347	30	40	JIEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2C)C(=O)C(=O)N1CCCN(C)C	102929518	MKGIXFJEDCAUIE-IUKMQXEJSA-N	480.605	4.412	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c1	102962234	MCXGXOIWMHRTNA-GOTSBPSXSA-N	476.558	4.259	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1	104248570	OMGTVQCGPGZRSW-NPJIAGGLSA-N	472.541	4.427	30	40	JIEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cccc(Br)c1	408535649	OIUQHEJKMMKVPR-CQSZACIVSA-N	454.202	4.069	30	40	JIEB	
N#Cc1ccccc1COc1ccccc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408565495	KZJVWINTGUGMRU-JGDRUYDSSA-N	480.524	4.192	30	40	JIEB	
C#CCOc1c(I)cc(/C=C2\Sc3ccccc3NC2=O)cc1OC	409096850	MHURXGKNMJRTTG-BOPFTXTBSA-N	463.296	4.397	30	40	JIEB	
O=C(O)c1ccccc1-c1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1	409214692	ZYAWCZBTJGQVCC-ONUIUJJFSA-N	475.553	4.256	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC	409220322	WTSVBDCAHHPMDV-GRSHGNNSSA-N	474.897	4.175	30	40	JIEB	
C#CCOc1ccc(Br)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409294038	NBHDNJLIDRIHIS-UHFFFAOYSA-N	489.167	4.378	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1	409312487	LTJUXOUXZYUBSY-NSHDSACASA-N	475.299	4.177	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	1528828559	VYNUMGFSKXBGOR-RSXUPWTMSA-N	462.933	4.315	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1	872724	MMSLPDOQAGBQDY-QYBDOPJKSA-N	493.556	4.343	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1	2425458	AYOXYIIXGNUKMG-FQEVSTJZSA-N	453.502	4.362	30	40	JIEB	
C/N=C1/S/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C(=O)N1C	3672810	QIPVOQXRHPDYAT-LVVZJAEZSA-N	461.337	4.258	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(O)cc1)c1ccc(Br)cc1	6445233	BKLVUYZFZJUYMD-IBGZPJMESA-N	451.276	4.333	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)cc1	8834274	UROSRHQFUQSVAB-IPVOUAOMSA-N	485.612	4.279	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	8902859	JDNAMVRZEXJOTC-NPJIAGGLSA-N	496.604	4.255	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)o2)cc(OC)c1OC	12349977	LSKWEPSIGXDQEZ-ODXCJYRJSA-N	451.479	4.001	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C2CC2)cc1	15306377	AOHNRVHGVIKLKR-VGTHCDORSA-N	481.574	4.385	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC	15920269	YVIUUMHLVZEYKS-QFIPXVFZSA-N	494.525	4.495	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1	20290905	HVJBBFULTIOLEP-RUZDIDTESA-N	494.588	4.167	30	40	JIEB	
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]12	67898894	UAXRWSYCIQZXAB-YJXDZBRCSA-N	487.644	4.432	30	40	JIEB	biogenic,in-vitro
CC(C)COc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	408604154	TUYHORKBCVCZQD-NLRVBDNBSA-N	451.619	4.357	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1	408621865	PNHDKCBCAHCHKJ-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O	409051307	BUEZYJWTJDAIKD-STZFKDTASA-N	473.554	4.351	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=Nc1ccccc1	409231183	IOXYBRDDUVFYEP-CMEWOCMCSA-N	467.591	4.172	30	40	JIEB	
Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)c2ccccc21	3841799	SKXGYZKZLNHMFT-RBBKRZOGSA-N	477.568	4.083	30	40	JIEB	biogenic,in-vitro
CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	8687874	ULPOBYGRTKVPCQ-LFVJCYFKSA-N	452.536	4.242	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)c(=O)oc2c1	8765391	RTMVTUCYTPWNOV-UHFFFAOYSA-N	463.530	4.201	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12824696	HWVZZXSEXAFRSC-HXUWFJFHSA-N	459.637	4.389	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C	13112998	VNZDXASHGRRHFL-INIZCTEOSA-N	481.553	4.038	30	40	JIEB	
Cc1ccccc1C1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(-c3ccc(F)cc3)c(=O)[nH]c2=O)N1	96901368	SUKHUYQBIIHSFF-UHFFFAOYSA-N	486.347	4.166	30	40	JIEB	
COc1ccccc1C(=O)/C=C1/SCC(=O)N1CC(=O)N[C@H](C)c1ccc(C(C)C)cc1	97673969	LNZZWRLYULOZNH-VEMXNMSTSA-N	452.576	4.296	30	40	JIEB	
COc1cc(/C=N/N=C2/C[C@@H]3CC[C@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	102976502	NIBRQWLUQHXOSY-MTKPEAGHSA-N	455.599	4.331	30	40	JIEB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1	222807541	PWAIBJPXJJAQMG-UHFFFAOYSA-N	465.531	4.084	30	40	JIEB	
CCn1c(S/C(=C\c2cccc(OCC#N)c2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1	408631549	FMHILKGUBVZURQ-JAIQZWGSSA-N	466.519	4.102	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccccc2F)C1=O	409082060	QYEMNGYTRDOIMV-UYRXBGFRSA-N	455.507	4.362	30	40	JIEB	
C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409307554	UALREKDAOXMGAJ-UHFFFAOYSA-N	457.284	4.077	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(OC)c1	1531234336	WNVTYUOFXLLDDH-XHCMJAMOSA-N	469.339	4.466	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1	1438605	FIMVJNWABSZERI-NSYGIPOTSA-N	463.530	4.247	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)s1	3325239	BEPQVCSLOGHFNX-LBPRGKRZSA-N	481.452	4.065	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)oc12	9046663	RKYLPRALROYLGG-NHFXJNLRSA-N	454.910	4.078	30	40	JIEB	
N#CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)cc1	9124810	DWZYEQOPRRTOIQ-SFHVURJKSA-N	494.642	4.313	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9240840	OKXWQCNYWLPBEU-NPJIAGGLSA-N	496.604	4.255	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)C(O)(c3ccccc3)c3ccccc3)c2C#N)C1	9908613	GLZVKFSNZLCVAY-KRWDZBQOSA-N	460.555	4.162	30	40	JIEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1	11866236	CPLQGBWMAOUIDE-NHDPSOOVSA-N	498.509	4.105	30	40	JIEB	biogenic
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12402203	FIWDLFWNEQASSY-DEOSSOPVSA-N	474.479	4.315	30	40	JIEB	
CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1	13124099	ILBKHLJIVOZMET-YVLHZVERSA-N	491.363	4.375	30	40	JIEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1	13562932	NMKSEBSHQUTGGG-DEOSSOPVSA-N	458.518	4.295	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	17124157	PPCKJRKABZXHQD-XMMPIXPASA-N	483.561	4.359	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20232219	PHVSHQPJWVQDFN-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O)Nc1ccccc1	33499124	IZIFBFWDEDIKEX-QVHMZZSFSA-N	497.920	4.459	30	40	JIEB	
CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/CCc3ccc(OC)c(OC)c3)NCC)C2=O)cc1	100079235	DECJJMBJJDXQOH-HSZRJFAPSA-N	499.633	4.066	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1	102861925	JCTHTYWWQRQQCK-SBXHHDGASA-N	450.579	4.330	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	102895004	VTGIYPAVLUVXFN-ZHHPLPSFSA-N	484.980	4.265	30	40	JIEB	
C#CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1	216834133	AVWJCALTQLDNJX-UHFFFAOYSA-N	454.235	4.198	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)cc1OC	408819362	ROEGNQSBWCMGDR-YVLHZVERSA-N	488.319	4.270	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OC	409067402	QPCUJXDRZMSDBA-LFIBNONCSA-N	456.951	4.225	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O	409083963	WNZOQGLGFCEXIC-UYRXBGFRSA-N	482.514	4.132	30	40	JIEB	
Cc1ccccc1NC(=O)COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404064	BQYWJZFATDZJLQ-LQBPYSJUSA-N	479.536	4.307	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccco1	2265190	YNTZHOFLUDJHSR-UHFFFAOYSA-N	455.284	4.496	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC	2748915	BKUYUMUNEZKKBC-UHFFFAOYSA-N	459.292	4.252	30	40	JIEB	
COCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1	9376170	VTVVZVYWXHHHPN-OAHLLOKOSA-N	482.635	4.308	30	40	JIEB	
CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	13804780	NTZYRNMWDDLBAP-DSITVLBTSA-N	453.498	4.398	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC	18200722	XMTVWQKLZYYXTO-SPLOXXLWSA-N	485.466	4.312	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(O)c1	20309694	VGHADSGZRUGOAM-HSZRJFAPSA-N	466.578	4.228	30	40	JIEB	
CC(=O)Nc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1	20575932	OZXHYPYRKGXBGS-NDENLUEZSA-N	471.535	4.332	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)CC2	35361417	UCSAOIGRLWQSRE-GHITYCBJSA-N	455.595	4.150	30	40	JIEB	biogenic
CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3cc(/N=C(\O)c4ccccc4)ccc23)CC1	36357468	OFIZBNOKAGPFHK-QFIPXVFZSA-N	478.549	4.483	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1	102710071	SYMPKMXNVKNAPM-LFVOPCPISA-N	469.291	4.380	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102894900	AONQCKXSRAIHHS-SBXHHDGASA-N	466.578	4.103	30	40	JIEB	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O	408894203	BPKUWIUVYRYTOT-WJDWOHSUSA-N	473.710	4.089	30	40	JIEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)cc1C	408968133	WPPDCTOFUHTPMC-XKZIYDEJSA-N	480.615	4.250	30	40	JIEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)O)c(OC)c2)C2=C1CCCC2=O	409072127	IJBVZCNFXQQVLU-UHFFFAOYSA-N	459.926	4.245	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O	409133072	ZHJXYABWNUBVLW-GZTJUZNOSA-N	478.261	4.088	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1	409341032	DDSMWFSBHCMAIO-UHFFFAOYSA-N	485.407	4.440	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	409357475	IJCGAPSDDOPBOP-UHFFFAOYSA-N	489.523	4.452	30	40	JIEB	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3cc(Br)c([N+](=O)[O-])n3)c2C#N)C1	695525	PSULHDLLYNBUFU-SNVBAGLBSA-N	466.361	4.277	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc([C@H](C)CC)cc3)C2=O)ccc1OCC#N	9295834	OPUUKLFWIMWDMK-ZGPWBKFBSA-N	463.559	4.332	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9424941	UVSOALYICDSCME-XMMPIXPASA-N	486.480	4.187	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC[C@@H]3c3nc4ccccc4s3)CC2)cc1	9642301	VMRUCKZMSMWWCY-JOCHJYFZSA-N	494.642	4.322	30	40	JIEB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9789256	NUBCFIJVLNFMRK-HNNXBMFYSA-N	490.676	4.187	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc(OC)c(OC)c2OC)cc1	12390559	AVSXJGRPRLYXLD-LHSJRXKWSA-N	478.505	4.084	30	40	JIEB	
COC(=O)C(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)=C1Nc2ccccc2N1	12623329	JNBLGUNNHMPNKN-UHFFFAOYSA-N	498.564	4.278	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(I)cc1	13897153	GMKCHHNWNVFKLJ-YUCJCZDXSA-N	483.306	4.020	30	40	JIEB	
O=C(/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1)c1cccc(F)c1	16523755	QQPALCAPCZESFA-CPNJWEJPSA-N	463.856	4.489	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639413	CJCHATSCVHGQHB-QDVZPWOHSA-N	454.923	4.150	30	40	JIEB	
C=CCOc1ccccc1/C=C1\SC(=O)N([C@H](N2CCOCC2)C(Cl)(Cl)Cl)C1=O	51364639	JRUJQYPMOHIOCL-KSVUCXBSSA-N	477.797	4.316	30	40	JIEB	
OC/C(I)=C/[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	95677059	RNWSPHUZWGYRQE-HNHRSYQESA-N	468.000	4.333	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	102169284	SBENHOPLPSONPS-NXLSWJSLSA-N	457.530	4.442	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(OC)c3)c(OC)c2)SC1=S	408577882	VITYDVWJUJMLJU-NDENLUEZSA-N	470.572	4.109	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	408702541	JTIJORUUHPYMRX-MDRMPYQZSA-N	450.491	4.388	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC	408912436	GFHUAQUWFXTVLM-CXUHLZMHSA-N	489.297	4.218	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OCC	408916533	DVMFVDQJIWFUED-YBEGLDIGSA-N	460.914	4.274	30	40	JIEB	
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	409083395	OGAUPXABLDQUFA-FYJGNVAPSA-N	481.530	4.407	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1Br	409160676	HTGVJLXZTXYVBF-RAKXUXRRSA-N	490.357	4.431	30	40	JIEB	
Cc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	409181035	ZBQBPXZDHWQWMK-VNEMGSMVSA-N	452.146	4.051	30	40	JIEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N	409405946	PMNKTTZJWXPYGN-UHFFFAOYSA-N	469.457	4.155	30	40	JIEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O	1531383049	VOXPYOMNROIXJI-LGJNPRDNSA-N	463.877	4.071	30	40	JIEB	
COc1ccc([N+](=O)[O-])cc1N[P@]1(=O)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C	3199324	RSGPNZIJRRJNGV-PGUFJCEWSA-N	497.427	4.115	30	40	JIEB	
C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC	4162606	RJNPMJBFVOXECP-UHFFFAOYSA-N	483.948	4.249	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccccc1F	4786570	TYVXEHIUBSMJIC-XTZPKPCCSA-N	493.531	4.061	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(O)cc2)cc1OC	8715460	RBVQKSYIAZTWSD-JOCHJYFZSA-N	465.527	4.292	30	40	JIEB	
C=CCc1c(OCC(=O)NCCCn2ccnc2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764728	JEOMVVPHBKNZOT-UHFFFAOYSA-N	491.551	4.102	30	40	JIEB	biogenic
Brc1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCCC3)n1)OCO2	9296477	YZGYQCJXRVKPEV-FSJBWODESA-N	482.342	4.153	30	40	JIEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21	17083399	MJUBKZLWVNDEFB-IBGZPJMESA-N	465.141	4.205	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639255	NJNHSDUOTXBJFL-LHUFXSHWSA-N	489.833	4.491	30	40	JIEB	
O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100175157	USGIGMPEVWTUKX-UHFFFAOYSA-N	450.119	4.252	30	40	JIEB	in-vitro
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1Cl	102866535	WUZNGGIDLPVBFW-YDJIHCHBSA-N	455.898	4.040	30	40	JIEB	
C=CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408565003	GZUXYODRUQOVIU-SQMWVJLWSA-N	484.350	4.068	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCC(=O)O	409212850	ROTAZZJIZCHXAL-IMLXPYHXSA-N	471.373	4.010	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)cc1	409316351	YPFCMDSVUUZSOG-LSDHHAIUSA-N	486.366	4.495	30	40	JIEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)ccc1O	2221028	SHWHCHRKVOATIL-XODNFHPESA-N	486.557	4.145	30	40	JIEB	
C=CCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nnc1-c1ccccc1OC	3293044	UQKQICVPAABEOT-UHFFFAOYSA-N	454.552	4.236	30	40	JIEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCCCC2=O)c1	3293871	DKTLOZKQQXXUAT-QFIPXVFZSA-N	477.966	4.398	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)N2CCOCC2)cc1	3663791	SIKQCUYATFDQPE-UHFFFAOYSA-N	493.600	4.324	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1	4786757	WNVXJFMQFHADDP-QHLBDZCJSA-N	476.367	4.014	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCC)cc2)cc1	9041753	NYFUAXRVYNHVED-NXLSWJSLSA-N	464.562	4.024	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(=O)CCC)cc3)cc21	9171401	AONFAAYWQCSAII-UHFFFAOYSA-N	471.579	4.164	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1	9846323	QTQFDZRMNKQRPC-UEAMBXKFSA-N	459.955	4.415	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)C2CCN(C(=O)c3cccs3)CC2)n(-c2ccccc2)c1C	10374177	WXLMLDOXRQJVJC-UHFFFAOYSA-N	490.585	4.061	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2cccc(F)c2)n(C2CCCCC2)c1C	14200799	UOWGDWIYTJYHBI-UHFFFAOYSA-N	453.547	4.327	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)c1	15920314	SJEVHERJIUUFOQ-VWLOTQADSA-N	483.524	4.401	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc(Br)c1O	16046408	XULOYWQYLAAJCA-RUDMXATFSA-N	460.324	4.061	30	40	JIEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)=C(O)C(=O)N1Cc1ccncc1	16750527	VFZPAWDUOPCYNS-VOIUYBSRSA-N	456.498	4.192	30	40	JIEB	
Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)c1	21799648	KWMVVGDMIHUSKX-MDZDMXLPSA-N	462.937	4.406	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639253	NJNHSDUOTXBJFL-XWFMMPOZSA-N	489.833	4.491	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639404	GMOGKHRJSFUZFG-VHNDIVKJSA-N	454.923	4.006	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1	82051313	ZUVFLFLCXSNTLA-LPNMMASGSA-N	460.014	4.150	30	40	JIEB	biogenic
CCOc1ccc(CC(=O)C2=C(NCCc3ccc(OC)c(OC)c3)CCCC2=O)cc1OCC	100162373	MBBJRNVNCWJNLZ-UHFFFAOYSA-N	481.589	4.452	30	40	JIEB	
CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1	100822132	HAVDPEBVCBLTHU-QYQHSDTDSA-N	460.511	4.234	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	100974559	IODJFMHIVRGVPU-ZJQFFYPKSA-N	469.953	4.157	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	101313520	FOIPSURFENQKGQ-NXLSWJSLSA-N	464.562	4.024	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1	102715082	NKVWPJQIXXWKHP-AYWGPLOBSA-N	478.501	4.415	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(F)cc1	102878548	AVKSHEGEFKLOLC-WZLGSTDNSA-N	466.553	4.303	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1	408616709	ZXKDAAUSVQVBJF-UHFFFAOYSA-N	466.559	4.484	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC	408812646	MFCFWUMWYBWHHI-GXDHUFHOSA-N	459.285	4.071	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1O	408897928	OSPMYURTBTYJJM-UHFFFAOYSA-N	479.314	4.097	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1	409350032	WUGMDAONPSIEDT-HNNXBMFYSA-N	455.971	4.339	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)OC	1531311659	AGPATOIUAUJHIO-PVLQNKMRSA-N	486.366	4.324	30	40	JIEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1	8836115	VGALIEDLPRKHCW-CNNODRBYSA-N	457.578	4.087	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1	9008144	ACFOSRQNIMCUER-SBXHHDGASA-N	465.594	4.188	30	40	JIEB	
N#CC1(NC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1	9198028	SFDDSRPOQPRNNG-NRFANRHFSA-N	467.953	4.087	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)C2CCN(C(=O)c3cccs3)CC2)n(C2CCCC2)c1C	12480430	JIURIPASYOBUFA-UHFFFAOYSA-N	482.606	4.187	30	40	JIEB	
C=CCN(C(=O)/C=C/c1ccc2c(c1)OCCO2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	12691513	YNGLCGFDYJDEST-VZUCSPMQSA-N	482.583	4.217	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1	96295719	VIYDYWNGGQJYBX-DEOSSOPVSA-N	475.545	4.348	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2C)N(C2CC2)C1=O	102961022	OJAOIUPZKKOGLN-COPMAWBXSA-N	454.508	4.035	30	40	JIEB	
Cc1cccc(OCCCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	103027040	HPWHFFUZEANKQI-XZSMOWGESA-N	475.636	4.056	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CCCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	104195323	NURPVCDXVUVFBY-BGYRXZFFSA-N	452.594	4.221	30	40	JIEB	
O=C1c2cccc3cccc(c23)C(=O)N1CCOS(=O)(=O)c1cc(Cl)ccc1Cl	226855653	JGPKNTMQOGVNEM-UHFFFAOYSA-N	450.299	4.148	30	40	JIEB	
CCOc1c(I)cc(/C=N/Nc2nc3ccccc3n2C)cc1OC	408654173	JXICTXMECKIWJN-RGVLZGJSSA-N	450.280	4.031	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1	409357153	JIVZFNZPYIEECQ-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(OC)c1	1531282027	GBLOMLMQNMKMBU-AFUMVMLFSA-N	469.339	4.295	30	40	JIEB	
C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O	1410051	MYEPAFPUOOKHPX-UHFFFAOYSA-N	475.522	4.294	30	40	JIEB	
CCc1sc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1Br	2733594	KVRNYQVNPFDZQT-CNHKJKLMSA-N	484.405	4.326	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)c(OC)c1	4786715	JHOZIYWWANHHPC-CHVDNLQBSA-N	497.588	4.280	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc2ccccc2o1	8895802	HGRYIBRFXBFQFU-HSZRJFAPSA-N	480.948	4.387	30	40	JIEB	
C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCCc2ccccc21	9328738	QVOOTDOHUAKSQB-UHFFFAOYSA-N	482.009	4.370	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1	10330976	IRCCLPZHDCJXBU-UHFFFAOYSA-N	477.586	4.129	30	40	JIEB	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607015	AKFJJZUMEVTWLW-KRWDZBQOSA-N	455.356	4.087	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32507365	ZCBBMRUXZINPBZ-JLBSRVSVSA-N	489.833	4.491	30	40	JIEB	
CCOc1ccc(/N=C(\O)CN(C)C(=O)C2CCN(/C(O)=N/c3ccccc3)CC2)cc1OCC	82063422	CQRCCOSUJLJXQW-UHFFFAOYSA-N	482.581	4.488	30	40	JIEB	
COCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccccc1	100275350	BZRDHTRFJSIGLX-JRLDGGGSSA-N	463.353	4.414	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OCC(C)C	102175580	DKIZLBWBNSUYSQ-SBXHHDGASA-N	457.530	4.442	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	102491644	VXNQEFGYNGDGDH-SBXHHDGASA-N	458.514	4.499	30	40	JIEB	
Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C	102548670	MMSOINMYPAKLJZ-ZZIWUOEGSA-N	483.499	4.250	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	102560744	FGTJGKJDCYJLNB-ZHHPLPSFSA-N	469.534	4.038	30	40	JIEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218235640	VBIPMQKTLQHNCL-JENIJYKNSA-N	468.756	4.115	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	222323071	YOLRTDIEYOGEPB-DOKNFKIBSA-N	482.290	4.004	30	40	JIEB	
Cc1nc(Nc2nc(C(=O)N3CCCc4ccccc43)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585292808	ARKBZDUNMVCRJN-LJQANCHMSA-N	473.606	4.281	30	40	JIEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	2198367	IOCXHXRTAWXLCP-UHFFFAOYSA-N	472.954	4.199	30	40	JIEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)c1	3286823	SGSIVARYUCHRNS-BSYVCWPDSA-N	466.028	4.114	30	40	JIEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1OC	3637002	LHKQMXPDOBBVCA-JWGURIENSA-N	463.559	4.118	30	40	JIEB	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1	9292630	YPWUGDDHZJCZHM-SRZZPIQSSA-N	455.341	4.277	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2OC)cc1	9361320	NFTOSBSIXXFMLM-VWLOTQADSA-N	486.524	4.442	30	40	JIEB	
COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cc(Cl)c(O)c(Cl)c3)N(C)C2=O)cc1	9846370	YURDGMBNYOLKSO-SXDATVTGSA-N	482.345	4.076	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccccc1F	12640707	PFFRCSVXAILUAQ-QGZVFWFLSA-N	492.580	4.187	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	14133384	DATSLWQOMLPGET-UHFFFAOYSA-N	453.524	4.245	30	40	JIEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20149886	VQVZPQRVJJPGNY-XMMPIXPASA-N	458.562	4.019	30	40	JIEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C/c2cn(CC)c4ccc(OC)cc24)C3=O)CC1	22935512	UHORMJWUKYNIEJ-AFUMVMLFSA-N	461.562	4.129	30	40	JIEB	
COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23797039	ROQVTCOSHKDVEX-UHFFFAOYSA-N	491.595	4.437	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@H]3CCCN4CCCC[C@H]34)c(=O)oc2c1	36584307	UIIWXOVXQAFVKG-HYBUGGRVSA-N	452.595	4.370	30	40	JIEB	biogenic
COC(=O)C[C@H](c1ccc(C#N)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	96222573	UHKWZBTUHKEELJ-QGZVFWFLSA-N	457.438	4.143	30	40	JIEB	biogenic
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccnc3)cc2)c1	102708246	DMVCWFMSVYSQQQ-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
C/C(=C/C(=O)C(F)(F)F)OC(O/C(C)=C\C(=O)C(F)(F)F)O/C(C)=C\C(=O)C(F)(F)F	263584653	YGSYSOLCGWJNAS-PXLQOLDUSA-N	472.256	4.425	30	40	JIEB	
COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1F	408936698	HFQNVDNYJGDQFA-VGOFMYFVSA-N	467.234	4.334	30	40	JIEB	
CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC	409052162	BZAAJIYXUVCBEP-ZDQJFFFYSA-N	471.491	4.324	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409352885	FJELAAPUSATDQC-UHFFFAOYSA-N	496.589	4.268	30	40	JIEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1	8917048	WXEBTUZFMVKGMP-UHFFFAOYSA-N	467.016	4.081	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccc(Br)c1	9426397	QYYSOXCAGNIUOQ-UHFFFAOYSA-N	458.312	4.345	30	40	JIEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccc(Cl)cc1[N+](=O)[O-]	9438557	KMZLPFBUHPZEHL-BQYQJAHWSA-N	471.775	4.101	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)sc2c1CCC2	16207515	NNCLJJRHHQCRFH-UHFFFAOYSA-N	498.593	4.186	30	40	JIEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	20444891	RLGIUQRNVNCZEX-WRBPGETISA-N	497.686	4.157	30	40	JIEB	
C=CCNc1nn(CC(=O)NCc2ccc(C)cc2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1	23125517	HHKMKTGIOOVQPW-UHFFFAOYSA-N	477.956	4.058	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)c1	32507374	DHTDXIFIUYZECQ-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	32900387	YSDVYWWOHWMSHF-KRWDZBQOSA-N	464.509	4.050	30	40	JIEB	
C=C(C)COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)ccc1OC	96117507	WGSNFIBQYCQXOI-HXUWFJFHSA-N	461.609	4.395	30	40	JIEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	101028705	TVHFCERYUOADKA-ZCNNSNEGSA-N	450.878	4.029	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)nnc1[C@H]1COc2ccccc2O1	101363699	YEQQFIGBFPGJAA-LHSJRXKWSA-N	462.531	4.007	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1	101502793	BYLWVIPRQFSBEA-HOGKFDNTSA-N	457.442	4.180	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3C)cc2)[C@@H]1c1ccncc1	102488631	IAESIZYQIWVWTB-IUKMQXEJSA-N	472.541	4.427	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102711929	CGBWVACPUMNQDT-NHFXJNLRSA-N	499.317	4.389	30	40	JIEB	
CN(C)c1nc(N/N=C/c2cc(Cl)cc(Br)c2O)nc(Nc2ccc(F)cc2)n1	408720830	FAZFHKRJHQSGSB-LSFURLLWSA-N	480.729	4.388	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC	408992922	VADODGIEZPGAGB-JWGURIENSA-N	458.514	4.055	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OC)c1O	409073577	WAMVVRNSIVORKI-HZHRSRAPSA-N	484.508	4.375	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O	409292706	FUPJJPHBWODBOM-UHFFFAOYSA-N	478.730	4.327	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3O)cc12	409295380	DJPPVKNKNVONNL-UHFFFAOYSA-N	454.486	4.472	30	40	JIEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1CC(=O)Nc1ccccc1F	409344167	JCLUNVVPAYWIKE-UHFFFAOYSA-N	469.476	4.025	30	40	JIEB	
CCOC(=O)[C@](NC(=O)Nc1sc2c(c1C#N)CCCC2)(OCC(F)(F)F)C(F)(F)F	2286360	MZBDUXJCDVYFEU-INIZCTEOSA-N	473.395	4.021	30	40	JIEB	
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O	2479272	XNXHAUYNSAFZPM-UHFFFAOYSA-N	458.539	4.167	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2scc(-c3ccccc3)c2c1=O	2617962	WOZOKGMCJCIHQE-HSZRJFAPSA-N	452.605	4.458	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1	3288524	HTCSDNFYEXATTI-XMMPIXPASA-N	451.571	4.473	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1OC(C)C	4765617	JBZKLCPZIBYALY-VXWZWFMZSA-N	499.604	4.055	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	9994286	OQGCMOIISYUZNG-AREMUKBSSA-N	492.616	4.393	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1	11332699	KZCGBLLYFAFSDX-GOSISDBHSA-N	477.542	4.160	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)n(C2CCCC2)c1C	12910606	WKMRGSYUOUUDSG-HSZRJFAPSA-N	482.556	4.167	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC[C@@H](c1ccco1)N(CC)CC	12939745	VWWRGVAUAKACNM-IBGZPJMESA-N	487.601	4.067	30	40	JIEB	
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)cc1	13424206	AJSDOTSRKVQTHZ-ZNXJRTHMSA-N	458.971	4.469	30	40	JIEB	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)o3)o2)cc1	32124314	OJESKVMIMDYUCS-MSOLQXFVSA-N	484.512	4.179	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	35103539	GZQPVUQQNCZPPR-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
COC(=O)COc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC	59105933	IMAONTLBPCYPNN-CAOOACKPSA-N	495.326	4.040	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)NC[C@H]1CCCO1	59474838	UJXDHRBPFFBMJD-YJCKXXIQSA-N	472.548	4.048	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	102929515	URQNTRNHZBYPAK-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(CC(N)=O)c4ccccc34)cc12	409289508	NETOZFRMACVFLG-UHFFFAOYSA-N	491.507	4.141	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409352309	YDFSSSIUWSZDLX-AWEZNQCLSA-N	499.980	4.038	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1	1467627	HJDQXQODHUICMU-AREMUKBSSA-N	492.616	4.428	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1OC	4787505	JWFRGYQBBVSKEK-PNDGYVOYSA-N	497.588	4.193	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	6444677	IAXFKUNNBXKVTR-SFHVURJKSA-N	471.922	4.300	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1F	9041437	MKZZJHPKEHFKBF-MOBKVPTQSA-N	466.509	4.344	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Cl)n(CCCOC(C)C)c3nc12	9222323	DLAOESGPBBWBTG-JJKYIXSRSA-N	489.963	4.039	30	40	JIEB	
N#CCn1c(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)nc2ccccc2c1=O	9588367	PTEYNTPHSWGKOG-UHFFFAOYSA-N	487.491	4.190	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C#N)C1	11122230	VZCVOWPOTALFDL-CQSZACIVSA-N	478.039	4.437	30	40	JIEB	
Cc1nc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C#N)cc1C(=O)Nc1ccccc1	12695807	JTLKRFCZJUJFQH-MRXNPFEDSA-N	474.542	4.040	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F	13514255	ZVBNXTXGJOEEJZ-FQEVSTJZSA-N	452.454	4.058	30	40	JIEB	
CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)cc1	13608355	QSXMSBAYBAZOAH-UHFFFAOYSA-N	479.584	4.072	30	40	JIEB	
C=CCn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21	16138515	CVLFCNRSVHMFMP-WQRHYEAKSA-N	450.292	4.256	30	40	JIEB	
Cc1ccc(N/C(=N/S(=O)(=O)c2ccc(Br)cc2)Nc2nc(C)cc(C)n2)cc1	20636347	JNHMDLDIMHWPHA-UHFFFAOYSA-N	474.384	4.433	30	40	JIEB	
O=C(Nc1ccc(Cl)cc1)N1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	23118709	IITJTBNBTDLZFL-NRFANRHFSA-N	490.991	4.300	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1Br	32101861	VUEROPLEGYDAQH-YVLHZVERSA-N	479.327	4.422	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316608	DSEPIOBYELRKPI-ZOSYWJFYSA-N	479.023	4.144	30	40	JIEB	
C=CC/N=c1/scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1c(OC)cc(OC)cc1OC	102960534	YHYVALUOPWHEBM-OTZVHCSTSA-N	499.589	4.237	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(F)cc1	104245443	AHJNJJDAZGLQAH-MRJHHRETSA-N	493.362	4.277	30	40	JIEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1	408981588	BUWQUSMBTXCKIM-DHDCSXOGSA-N	488.725	4.234	30	40	JIEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21	409240432	TXZUERHHEKDSCI-WOJGMQOQSA-N	453.445	4.125	30	40	JIEB	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc1O	1082733042	QNJUSINRXOONNR-TVSCDJBNSA-N	472.449	4.229	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC#N	1531268587	KREQZVFPNKVQFV-ZGUVFNMESA-N	484.310	4.365	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)OC)cc2)N(C)C1=O	2239404	ILUCLCLYFZGHHA-ZOVWXIRQSA-N	485.359	4.482	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O	8438472	MOFZYTWOPPTCMO-MOSHPQCFSA-N	499.541	4.101	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	8818187	OKSBEVDGNHMIIQ-JOCHJYFZSA-N	497.661	4.358	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c1C	8904837	IZAUABXAHAEQQW-QFIPXVFZSA-N	477.492	4.121	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	9380716	XUHDTXXGWYYPEJ-QFIPXVFZSA-N	468.506	4.163	30	40	JIEB	
Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1	12063024	ZEIHSSSGTHAFCK-UHFFFAOYSA-N	487.006	4.477	30	40	JIEB	
COc1ccc(Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nnnn43)cc2[N+](=O)[O-])cc1	12528807	IYKCYOWIANOVCN-OAQYLSRUSA-N	462.466	4.040	30	40	JIEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	12651115	KHCDJRXIFMKYDG-UHFFFAOYSA-N	463.943	4.282	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc1OC	16195392	ZQLCFKPFUZCXPD-NVNXTCNLSA-N	458.264	4.096	30	40	JIEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c2)c1	25049203	RFXWCAYDQLKACI-QFIPXVFZSA-N	458.539	4.178	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	102368870	VMJSQNAKRCOKOW-MRJHHRETSA-N	463.446	4.305	30	40	JIEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@H](C)C(=O)O	108227298	WCFJCDWCDZAMPA-RRVVNFOLSA-N	461.942	4.058	30	40	JIEB	biogenic,in-vitro
CC(=O)N1CCc2c(sc(NC(=O)[C@H](C)Sc3ccccc3NC(=S)NC3CC3)c2C#N)C1	215675362	RWYVCWXHICSNHA-ZDUSSCGKSA-N	499.687	4.092	30	40	JIEB	
C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	408571100	NMWRSOUPKOFLMK-OSRWISBYSA-N	488.931	4.359	30	40	JIEB	
COC(=O)c1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1	408986550	MXECCWNFQJVPMS-RPUKTSEFSA-N	472.501	4.149	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)c1C#N	409008637	ZCSDRNPRYZWYLK-CCVNUDIWSA-N	473.533	4.189	30	40	JIEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1	409206945	RLDONFNCCQQUCL-XGICHPGQSA-N	466.291	4.134	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O	409292274	SSISLTWFYADCSE-UHFFFAOYSA-N	458.312	4.099	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl	409349345	PZNSDZNNUKNLLD-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1	9351091	OQKLMQDJNCIIHT-UHFFFAOYSA-N	479.602	4.122	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc2c1=O	9962738	ZIKPFJCWPKLIBO-UHFFFAOYSA-N	464.425	4.240	30	40	JIEB	
COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC#N	12363404	OMGRYTDOPFTCQB-WQRHYEAKSA-N	473.963	4.106	30	40	JIEB	
N#C[C@@]1(C(N)=O)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21	12377397	BZBVXZLIDJHKLY-HKQJZWTQSA-N	455.464	4.211	30	40	JIEB	
O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)/C=C/c2ccco2)cc1	13575159	OCHNBOFTQGPTSN-VAWYXSNFSA-N	476.441	4.229	30	40	JIEB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1	14120712	NBFBBRDITPYZMD-UHFFFAOYSA-N	478.346	4.430	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)cc2)cc1	20228730	SJURGTFKUAQVRQ-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1cccnc1	21722559	CFCCCMPBURZMOA-MHZLTWQESA-N	470.529	4.278	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639441	MANCFNNYXWECCR-FTVBPDBMSA-N	454.923	4.006	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975630	FWPLQSIPIDLAQW-OVJLLXBISA-N	498.413	4.197	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1C	102540762	XPSZXIMEOCHCKN-IAMBOQNYSA-N	493.947	4.479	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1	102890115	LUASEXVTHDIRTP-SBXHHDGASA-N	458.514	4.119	30	40	JIEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1	223288756	FNIZEZCKFQYTSW-SANMLTNESA-N	458.558	4.016	30	40	JIEB	
CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c1C#N	408750577	OYIPZWZNLXWJFQ-IRXDYDNUSA-N	477.615	4.422	30	40	JIEB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O	409071042	IDSPRZCMOJTOPR-BUESGFEBSA-N	486.933	4.397	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccccc1F	409404057	BQANFAXVLXELKE-MFRYECHYSA-N	469.310	4.308	30	40	JIEB	
Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12	2723877	MRFUAKQAHWQROX-UHFFFAOYSA-N	487.994	4.328	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccnc3)cc2)c1	8914131	YSBGUCAKVSWCGN-SANMLTNESA-N	485.584	4.499	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	8996875	IVSHDPLGVPSZTB-OAQYLSRUSA-N	463.446	4.461	30	40	JIEB	
COc1cc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)ccc1OCC#N	9127967	GXCKRNDHRYLZFI-UXBLZVDNSA-N	477.542	4.300	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCCc2ccccc21	9328717	YMQZCVZVAKGBLO-UHFFFAOYSA-N	496.036	4.162	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1	9461091	SKLDQKWIBCURAK-XMMPIXPASA-N	458.514	4.194	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	12389111	RHLWEISRBKNQDQ-PEBXRYMYSA-N	478.505	4.084	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OCC)c2)cc1	16805761	KWHYOCUREKWQLB-HSZRJFAPSA-N	451.519	4.265	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc(Br)cc1	18115739	YCDHVIDPERJWKR-HXUWFJFHSA-N	466.335	4.314	30	40	JIEB	
CCOC(=O)COc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100056067	PCVOEVINOAWKRJ-HSZRJFAPSA-N	470.562	4.488	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974102	IQGSXEXATKSTSL-YISMEOAQSA-N	494.436	4.196	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)ccc1O[C@H](C)C(=O)O	409011122	MHHQUNMPSGMPSG-CXHFXNTESA-N	482.558	4.330	30	40	JIEB	
Cc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1Br	409181034	ZBQBPXZDHWQWMK-NEDNRASASA-N	452.146	4.051	30	40	JIEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(Br)c1OCC(=O)O	409336155	MAURCXJEXDIVIO-QHPHTGIFSA-N	483.365	4.186	30	40	JIEB	
CO[C@@H]1[C](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	1560406183	MAORCXQOIPFNRE-PSBFXEKNSA-N	457.543	4.079	30	40	JIEB	
C/C(=N/N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(F)cc1	1261610	KOOVDLRAOQVBOJ-RWLVMAKWSA-N	453.326	4.473	30	40	JIEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1	2659825	KIWJPQVDQGZVEB-UHFFFAOYSA-N	451.335	4.064	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	8744149	NUPBQLUOAUUICA-FQEVSTJZSA-N	465.531	4.425	30	40	JIEB	
COc1ccc2c(CCN/C(=N/C(=O)c3ccc(F)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758403	JEGHEWUXVBETCD-UHFFFAOYSA-N	460.513	4.163	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	8816749	XAEGCQYBVQVMSM-HSZRJFAPSA-N	484.980	4.039	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1	9177182	UJBRJLPWHNZZJM-GOSISDBHSA-N	466.291	4.031	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9360764	RZJIHIJNFKIYJV-HSZRJFAPSA-N	499.560	4.116	30	40	JIEB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9789257	NUBCFIJVLNFMRK-OAHLLOKOSA-N	490.676	4.187	30	40	JIEB	
C=CCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C	13130236	FQRWYLOBLUPBBT-UHFFFAOYSA-N	495.601	4.336	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1	14083216	RYTRDKBNZIASLZ-UHFFFAOYSA-N	459.915	4.432	30	40	JIEB	
CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4ccc(O)cc4oc3=O)c2C#N)cc1	18143272	SQTSTZDBLQXYGI-UHFFFAOYSA-N	498.520	4.260	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)[C@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)C(C)(C)c2ccccc21	32945215	YCARWJHVJIGQKZ-GVTOCRCJSA-N	494.588	4.140	30	40	JIEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Cl)c1OCc1ccccc1C	33498008	NKBPULJANJYCEO-DAFNMPDCSA-N	475.954	4.022	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	101293843	QPEFKYNJZMALEY-AYWGPLOBSA-N	460.486	4.491	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313447	RYAHZGUPTUJLBS-NXLSWJSLSA-N	464.562	4.022	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102555040	LCJNVUVVHDKLIC-IIHDFJPDSA-N	469.541	4.093	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)c(OC)c2)cc1	102876901	QRDRPRZWILLYFB-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
C[C@H](/N=C1\SCCN1C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1	103027301	HYQULNZJVRXSPC-QXXHGPKRSA-N	482.631	4.474	30	40	JIEB	
O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccccc1	104178515	HFFCHBZZBJLUAH-XKEOVWDISA-N	489.953	4.205	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(OC)cc2OC)c1	408702832	TYXUZHVONVNCBI-HSZRJFAPSA-N	469.534	4.106	30	40	JIEB	
CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1O	409029805	BNXNHYBRCRZICB-IGCPIRJNSA-N	474.114	4.109	30	40	JIEB	
COC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1	409280840	KAOBCKRAPVJLJF-UHFFFAOYSA-N	453.454	4.244	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OCC)c2)SC1=S	409339185	SPGGQTKSMJFLNL-LCYFTJDESA-N	461.346	4.086	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@H](C)CC	409405528	OGBVXLFWRAYKMO-SPEAJAOQSA-N	461.356	4.166	30	40	JIEB	
COC(=O)c1ccc(/N=C2\C=C(N3CCN(c4ccccc4)CC3)C(=O)c3cccc(O)c32)cc1	2246566	GNCCYEIUWOKZSA-BYNJWEBRSA-N	467.525	4.202	30	40	JIEB	
CC1(C)CC(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)CC(C)(C)N1	3281784	GMDHWBRLYSDIQK-UHFFFAOYSA-N	475.456	4.394	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F	3292199	ONIALWIMOIAPSI-BQYQJAHWSA-N	451.788	4.064	30	40	JIEB	
O=C1C2=C(Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)[C@H]2c2ccccc2Cl)c2ccccc21	3646510	KVRABQPWDHNEDP-FQEVSTJZSA-N	467.912	4.403	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4766169	LUSQSESZHFVAHD-GNOCETLISA-N	467.562	4.184	30	40	JIEB	
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1	9076177	AJSDOTSRKVQTHZ-FOGHPNEFSA-N	458.971	4.469	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F	9270673	YKVCMEAACWMUMY-NHFXJNLRSA-N	475.358	4.352	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(Cl)cc3)oc12	9275484	CCYXZIQPQKYQNP-NHFXJNLRSA-N	454.910	4.078	30	40	JIEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCc4ccccc4)o3)cc2)C1	12421266	ZWTOAMQOIYOSTB-GOSISDBHSA-N	450.564	4.288	30	40	JIEB	
COc1ccc(NC(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	13756541	LVWQOVPCCLXHRV-UHFFFAOYSA-N	463.582	4.291	30	40	JIEB	
COc1cccc(C(=O)NC(NC(=O)Nc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c1	15304833	USSHAABWUAESTG-UHFFFAOYSA-N	453.314	4.207	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	16713817	HHMIQSIOQRGPRH-HSZRJFAPSA-N	454.542	4.309	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccc(O)c2)cc1	16731722	WGXFEIKLZGVXAY-HSZRJFAPSA-N	452.551	4.101	30	40	JIEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC	17113148	FOJOHMJAKGJJHZ-IBGZPJMESA-N	455.580	4.490	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)sc2c1CCCCC2	20865689	PIVRFERUQJDTMR-SFHVURJKSA-N	454.548	4.242	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc1	34372767	GTNDMWHGCSKNSE-RTWAWAEBSA-N	461.580	4.295	30	40	JIEB	
NC(=O)c1sc(=S)n(-c2ccccc2)c1/N=C(\O)CSc1nnc(-c2ccncc2)o1	54362783	VUEZYJRRAXOKNU-UHFFFAOYSA-N	470.561	4.192	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1	102877588	APJSGRYAHNTKJO-MRJHHRETSA-N	487.394	4.140	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2sc(C)c(C)c2c1=O	103069408	WRLOXSVHKSBWGG-RKTXRCNFSA-N	474.652	4.003	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	108149359	WABUUGDRHIRBTF-UHFFFAOYSA-N	491.951	4.099	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3F)nc(N3CCCC[C@@H]3C)[nH]2)ccc1OC	408975134	HYWFJVZWURNVLU-DCMOEJRUSA-N	479.560	4.408	30	40	JIEB	
C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1OC	409140610	KNIZDYOLJZSXBC-GOSISDBHSA-N	476.348	4.289	30	40	JIEB	
COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(N)=O)c2)cc1C(C)C	409297837	XTJQWQLFYLONLQ-UHFFFAOYSA-N	484.556	4.250	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc2cccc(OC)c2o1	409347057	NOQJRQWVRPUJPK-UHFFFAOYSA-N	478.530	4.403	30	40	JIEB	
C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2263744	ATNFGICNBHVQHN-UGGDBLJYSA-N	463.545	4.195	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(Br)cc1	9041713	QPYSQDJIXRMSPB-GHNGSUTGSA-N	463.397	4.274	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2cccc(OC)c2o1	9263505	FONSDSWNUFQUPG-UHFFFAOYSA-N	464.503	4.345	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9334063	PTMOZKCKPQQJJJ-JOCHJYFZSA-N	457.442	4.338	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC[C@H](c1ccco1)N(CC)CC	12939751	VWWRGVAUAKACNM-LJQANCHMSA-N	487.601	4.067	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C)o3)oc12	13724006	TWYDQCRGHDPCAM-OAQYLSRUSA-N	461.474	4.208	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	19922396	LLIBYVWJHVWPSG-OIBXWCBGSA-N	495.959	4.282	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1	20189651	IQAZIBCJCJLXNU-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	101308456	VRPKOSYRCHYYCF-TUBZRUKKSA-N	488.940	4.203	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cc(Cl)ccc1Cl	101589181	ZSWVEOKFTBZKTA-AZCDHQAESA-N	452.319	4.282	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC	102540047	PTRDVZBNFRXXIF-MOBKVPTQSA-N	487.936	4.424	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C(=O)NC1=S	408903254	WLBBFDVHLXDEPB-GZTJUZNOSA-N	456.951	4.130	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)NC1=S	408903593	TYZHMIZYVFPLTI-XNTDXEJSSA-N	477.420	4.219	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)cc1	408918317	JAVFUNDHLIXWFG-PPMYUTJDSA-N	477.358	4.415	30	40	JIEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C(=O)O)cc1	409106574	OBVIMRSODVMNAT-BHGWPJFGSA-N	456.842	4.375	30	40	JIEB	
COc1ccc(-n2c(C)cc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)c2C)cc1	409210482	KLPJRBOGOCAXNR-VEILYXNESA-N	482.592	4.499	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1	409295788	GCPGQDGPGSEHEZ-CQSZACIVSA-N	486.366	4.279	30	40	JIEB	
CCOC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	3665037	DNOXNCRUOQALFI-QHCPKHFHSA-N	492.572	4.365	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)nnc1-c1ccncc1	8988476	RXXDJBJVJLRZJT-UHFFFAOYSA-N	465.970	4.311	30	40	JIEB	
CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1	9670372	USIXICIHHLTIDB-ATJXCDBQSA-N	452.504	4.152	30	40	JIEB	
C=CCn1c(SCC(=O)NCCOc2ccccc2OC)nc2sc3c(c2c1=O)CCCCC3	18421068	XIULBUHAGJELFO-UHFFFAOYSA-N	499.658	4.209	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)ccc1O	20058851	ABWBPOROAZKZIP-SSOJOUAXSA-N	471.513	4.389	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20263369	DBGDDMPFFXKORR-NRFANRHFSA-N	487.394	4.378	30	40	JIEB	
C[C@@H]1CN(C(=O)Cn2cnc3sccc3c2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1	24007018	VVBUCEHBZLJADQ-YUHUDEOQSA-N	453.376	4.416	30	40	JIEB	
COc1ccccc1OCCOc1c(Cl)cc(/C=N/N2C(=O)CSC2=S)cc1OC	41082718	UNZAONVVPSHOIL-SSDVNMTOSA-N	466.968	4.009	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1C	59105065	SKVGJUUXDNAAOG-QIHNDPBESA-N	490.379	4.007	30	40	JIEB	
C[C@@H]1CC(=O)N=N[C@H]1c1ccc(NCC(C)(C)NC[C@H](O)COc2cc(Cl)ccc2C#N)cc1	95869718	ICQFGAKVDMAKCK-FBJLLXQBSA-N	484.000	4.491	30	40	JIEB	
COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCc1ccccc1Cl	97942989	JLLBNGQMIQHQHU-RMKNXTFCSA-N	494.725	4.311	30	40	JIEB	
Cc1c(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(O)n2c(nc3ccccc32)c1C#N	100922603	GLXBZNLPGDTWPX-LGJNPRDNSA-N	488.554	4.381	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1	101287452	HRKOYIMCDVQZRF-ZHHPLPSFSA-N	461.493	4.099	30	40	JIEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1	225803199	GUTJKKDUGWXLIF-UHFFFAOYSA-N	484.694	4.211	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1	408702435	COYAHCFTNYRYEE-JOCHJYFZSA-N	484.505	4.005	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O	409215094	ZXGOMNOGTYHQPD-CXUHLZMHSA-N	454.342	4.249	30	40	JIEB	
COCCn1c(C)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C	1531169519	UHGPLJZUHXAHMS-CFRMEGHHSA-N	459.388	4.403	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(OC)c1	1531309906	MVRGIMRXEKFFQJ-ZMOGYAJESA-N	472.339	4.318	30	40	JIEB	
CC(=O)C1=C(O)[C@]2(C)c3c(O)c(C)c(O)c(C(C)=O)c3O[C@@]2(Sc2ccccc2)CC1=O	1768143	LSOAAVNSTUDKDD-BJKOFHAPSA-N	454.500	4.121	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1	2137126	QGLQMIGBOIQJEW-NTEUORMPSA-N	476.023	4.229	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	8845227	VOTMWUKFSRZASU-GOSISDBHSA-N	454.891	4.351	30	40	JIEB	
COc1ccc2c(CCN/C(=N\C(=O)c3cccc(C)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1	16957075	ZQASUQKOCHZFJX-UHFFFAOYSA-N	456.550	4.332	30	40	JIEB	
C=CCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1	96222381	XECFYVKJLIHSSM-INIZCTEOSA-N	488.448	4.288	30	40	JIEB	biogenic
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1	100918153	HJQKAUXUBWDLEK-NNWRFLSQSA-N	476.554	4.406	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102653580	LCJNVUVVHDKLIC-NEMSTITPSA-N	469.541	4.093	30	40	JIEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)(C)C)cc1	102750798	ZMUGQTMGWPRKDF-ZHHPLPSFSA-N	458.562	4.351	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl	138616296	DNXUUSKCGQMNKF-PRCZQLTESA-N	463.933	4.434	30	40	JIEB	
Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc32)c(C)c1	226761615	GFTYMWZYLSJXAE-SGEDCAFJSA-N	469.545	4.459	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccco1	409123936	FYUQPZBGJBOFPT-UHFFFAOYSA-N	466.291	4.416	30	40	JIEB	
CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409277672	BPBRJBDFBBAGTG-UHFFFAOYSA-N	492.757	4.199	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	9209415	VYCSOSBAZNIFSL-DEOSSOPVSA-N	499.007	4.285	30	40	JIEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC(C)C	9431940	YPHKSDIJJFGQAB-GDLZYMKVSA-N	486.568	4.457	30	40	JIEB	
C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccncc1	9794867	JPIIZLHOXKSFFC-LJQANCHMSA-N	467.982	4.493	30	40	JIEB	
CCOc1ccc2nc(NC(=O)c3sc4nc(N)c(C#N)c(C5CC5)c4c3N)sc2c1	13577403	TVKHXNJSZOVQSY-UHFFFAOYSA-N	450.549	4.470	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20262855	QQZMTZCUCRWDCU-HSZRJFAPSA-N	484.980	4.039	30	40	JIEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)N2CCc3ccccc32)cc1	36396388	IIJJICPQZMEXGX-UHFFFAOYSA-N	452.539	4.216	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1	96021750	XDPZRTZZFOLITE-YDLBFBONSA-N	463.571	4.371	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	101287574	RSTUQPWIOIPVKN-SBXHHDGASA-N	464.562	4.022	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	102497959	JLUSYKWFKIYWOP-IUKMQXEJSA-N	496.604	4.262	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c1	102543972	XAFMAZRPQWSKDF-MRJHHRETSA-N	479.330	4.475	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(O)c(OC)c3)S2)cc1	408760924	AZMFSVPWIIRREA-YBEGLDIGSA-N	480.327	4.459	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(Cl)c3)o2)cc1	408775111	YZXMTKJDYKIQDK-DHRITJCHSA-N	453.882	4.115	30	40	JIEB	
COCc1cc(C)nc(N/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)c1C#N	409006393	JBPPRJQKBUTJQW-MUXKCCDJSA-N	457.534	4.488	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Cl)c1	409278274	CJMXKJSOJOILCI-LLVKDONJSA-N	478.730	4.109	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1	409311534	AIADIUBXPPLXOX-LBPRGKRZSA-N	491.773	4.072	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc(C)c1	409405736	PBTIGCLPAXJIMI-YHDSQAASSA-N	450.922	4.377	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531131615	ZAZMIHJILSULSI-YSMPRRRNSA-N	499.409	4.184	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	828340	XZAHUDXDUCBUOK-NFJKTXFASA-N	458.311	4.199	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	2146467	UURCXOPNSYWYPN-CYBMUJFWSA-N	477.015	4.104	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(Br)c1OC	3098401	FRFVXVMZAFVLLP-GOSISDBHSA-N	464.356	4.243	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1OC	4786451	FTXOIGVVQFDUCJ-HRCLSFSHSA-N	497.588	4.193	30	40	JIEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC(F)(F)F)cc4)CC3=O)n2)cc1OC	8993324	CCOWTPRYUCMYQE-UHFFFAOYSA-N	477.464	4.443	30	40	JIEB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1	9777901	XQKBWZDRVFDGIA-UHFFFAOYSA-N	457.563	4.040	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F	12402205	PGCZSDPUTAVUME-QFIPXVFZSA-N	464.415	4.135	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)NC3CCCCC3)Nc3nc(C)cc(C)n3)c2c1	18063602	AGTVHSILTGTPAE-UHFFFAOYSA-N	463.586	4.226	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2Br)cc1OC	18200714	SUWXIGLHCYNQDY-YEJXKQKISA-N	496.365	4.056	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20263735	BJNDNLFEZOTAQR-JOCHJYFZSA-N	472.607	4.466	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	20358290	YXAJPLHNWRPQLD-QFIPXVFZSA-N	459.454	4.185	30	40	JIEB	
C/C(=N\OCC(=O)N(C)Cc1ccc(C)cc1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C	25058833	JBZYUWXPDARLLQ-MUFRIFMGSA-N	459.472	4.302	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1	27020876	PSVQASWXCDFDET-FQEVSTJZSA-N	478.328	4.379	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1	32507378	UBUMAKSJZNDDIU-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(NCCCN4CCOCC4)o3)cccc2c1=O	36360241	WIEILPPKQNBYGH-UHFFFAOYSA-N	470.529	4.429	30	40	JIEB	
COc1ccc(C(=O)/C=C\Nc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	100301603	UYEXYTUBAXNPKR-YPKPFQOOSA-N	483.502	4.221	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H]3O[C@@]132	100773070	XTMOUXNONBYIGC-FVVAIPQKSA-N	460.014	4.149	30	40	JIEB	biogenic
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	100936777	DCAHHKIMAPPEGZ-XYBFOJCUSA-N	450.969	4.062	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)cc2)c1	102711371	OPYYWZDICROHHR-CZNAVJSXSA-N	486.568	4.263	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(Br)cc2)cc1	102861408	ANYVERMSGKFWJL-WOOAAIBNSA-N	458.308	4.044	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102888126	MZMFUZMSSCHRKQ-MOBKVPTQSA-N	464.474	4.025	30	40	JIEB	
CCCn1/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919124	RVLFPEJHJAXSJD-WMMMYUQOSA-N	453.546	4.278	30	40	JIEB	
CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(OC)cc3)N(CCOC)C1=O)OCO2	103723213	RDSLAWNFPXWWRT-ZTYBVADTSA-N	456.520	4.073	30	40	JIEB	
COc1ccccc1N/N=C1/C(=O)N(c2ccccc2C)C(=S)N(c2ccccc2OC)C1=O	104142315	VLWDIYOVCBNTST-QYQHSDTDSA-N	474.542	4.145	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccccc1C(F)(F)F	408535923	PAZDDHXGZWKYOH-LBPRGKRZSA-N	454.202	4.069	30	40	JIEB	
Fc1cnc(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nc1N1CCOCC1	408605844	YXGBXJHSCQYMTB-KKMKTNMSSA-N	459.884	4.270	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O	408776356	ZHTIDORWKPLCOQ-OQLLNIDSSA-N	461.699	4.203	30	40	JIEB	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	409034197	PVEUARHCSNCMQK-UHFFFAOYSA-N	482.533	4.374	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl	409046829	MPFVHEWOMZJOPQ-VGOFMYFVSA-N	462.245	4.133	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409068633	UOZUUYQJEBANNP-RQZCQDPDSA-N	461.287	4.255	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OC)cc1	409307155	TXRLAIHIKSRABC-UHFFFAOYSA-N	451.324	4.403	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OC)c1	409310802	WNVTYUOFXLLDDH-AWEZNQCLSA-N	469.339	4.466	30	40	JIEB	
Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1ccc(C#N)cc1	676418	RDURQCZENYCIHU-UHFFFAOYSA-N	483.185	4.284	30	40	JIEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1O	1893469	NUHZVFYRNCMOJI-RPPGKUMJSA-N	493.365	4.189	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nnc12	3293635	WLBIWDMYAAUYLN-UHFFFAOYSA-N	461.591	4.150	30	40	JIEB	
CC[C@@H]1CSC(Nc2ccc(/C(C)=N/NS(=O)(=O)c3ccc(Br)cc3)cc2)=N1	9445165	OIOGLUSDGMUGKG-DXRSZSRVSA-N	481.441	4.445	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	9487958	BLKZKYJSJZVQRO-XMMPIXPASA-N	472.497	4.030	30	40	JIEB	
COc1ccc(/C(C)=N\OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC	12379014	KINUTZLJNNZLGN-SWKFRHMKSA-N	487.600	4.378	30	40	JIEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3nc(CC(=O)OCC)cs3)c(C)c12	13571747	VAHFXQHDTMJNJB-UHFFFAOYSA-N	470.547	4.108	30	40	JIEB	
Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	15940997	NVMKPPIOMFQLCJ-UHFFFAOYSA-N	457.596	4.387	30	40	JIEB	
C=CCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1	18227813	MDYFIUPEXBERHN-QOOKWLALSA-N	451.573	4.176	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(Cl)cc1	20219810	CNOIWSPPWOZXBC-JOCHJYFZSA-N	466.969	4.216	30	40	JIEB	
Cc1ccc(-n2c(C)cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2C)cc1	34801116	MOLYAPWAUKSQAK-UHFFFAOYSA-N	450.564	4.125	30	40	JIEB	
CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2cccc([N+](=O)[O-])c2)C3=O)CC1	41586173	ZTAZYDSDLIWFII-FYJGNVAPSA-N	466.490	4.000	30	40	JIEB	
CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C(=O)N2CC)cc1	97464906	BLIBGBYZIDSJAD-RLYGRLLTSA-N	456.520	4.181	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1Br	100193008	VPDACYLZYUSRFT-BWORXHKJSA-N	477.340	4.338	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	101313902	DSJHEWNKMAMIJO-JBCNATCCSA-N	476.510	4.105	30	40	JIEB	
O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(F)cc1	102657505	YAZSKNCYYBXPJC-CLCOLTQESA-N	457.246	4.473	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	137447780	JTAFWDPDRLEFDA-JFJYTDJESA-N	468.594	4.099	30	40	JIEB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)ccc1Cl	409346670	PGUFMUOHAHHPTE-ODLFYWEKSA-N	499.932	4.094	30	40	JIEB	
CC(=O)/C(=N/Nc1c(Br)cc(Br)cc1Br)C(=O)C(F)(F)F	2171751	JEARSHYIUVOOAN-LSCVHKIXSA-N	494.887	4.462	30	40	JIEB	
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1	3222557	FAZXAURUMPWSAB-UHFFFAOYSA-N	456.321	4.374	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)nc1C	8996285	GLXYZVIGPIVVHU-SFHVURJKSA-N	464.499	4.030	30	40	JIEB	
CN(/N=C/c1ccc(-c2ccccc2C(=O)O)o1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	9235925	KBOMKOKIMGRZBO-OVVQPSECSA-N	489.580	4.281	30	40	JIEB	
C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)CCC#N)n(-c4ccccc4)c(=O)c23)C1	9442787	OPDQIJODZFAZIK-HNNXBMFYSA-N	452.605	4.036	30	40	JIEB	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1O	9559958	YDNNZNOXPPBIMH-GDBMZVCRSA-N	471.937	4.466	30	40	JIEB	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCCN(C)C	10343862	LTJLELKWJLQDAI-NDEPHWFRSA-N	490.648	4.380	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	16732497	CAQKBNITCIANNG-QHCPKHFHSA-N	479.533	4.080	30	40	JIEB	
C[C@H](O)Cn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)nc2cc(Cl)ccc2c1=O	17049913	UMMCHURAMUCUHV-RYUDHWBXSA-N	477.373	4.075	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C	19928776	SGGMSQKLVHXOQB-HSZRJFAPSA-N	452.526	4.229	30	40	JIEB	
N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1	19961360	LCICXPCQMLLZHW-YADHBBJMSA-N	463.497	4.316	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc4ccccc34)ccc2O1	24147164	ORKVGVFIWNFYDK-WINIVTDRSA-N	498.579	4.074	30	40	JIEB	
COc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4c(cc5c(c4OC)OCO5)CCN3C)cc2)cc1	49543229	CJBBZMZTPKBAKU-UHFFFAOYSA-N	486.524	4.397	30	40	JIEB	biogenic
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c2)SC1=S	59462521	OFZONJAVVDRXGS-WOJGMQOQSA-N	456.501	4.210	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1	102733826	MKQYZMUOEUDWPH-MOBKVPTQSA-N	478.501	4.415	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102797625	NUYDTLYMEDBUAY-NXLSWJSLSA-N	474.513	4.119	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC)cc1OC	102857828	SHMUWIDWZZIPGC-MRJHHRETSA-N	459.926	4.206	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)nnc1[C@H]1COc2ccccc2O1	245237183	GAJKVFPIEHYGJC-FFTAAJLNSA-N	468.623	4.400	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@H]1CC[C@@H]2O	252679445	MQOLTHRQNSEHNK-GFANBPJSSA-N	496.648	4.453	30	40	JIEB	biogenic
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccccc1Br	408589527	LPGYDHVNBBILLG-DVERMLRFSA-N	464.363	4.244	30	40	JIEB	
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OC	408932682	YOYIVKOHUJXBMK-HYARGMPZSA-N	466.319	4.286	30	40	JIEB	
O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	408960403	FNQOMPLEHCHDCS-MTJSOVHGSA-N	480.977	4.045	30	40	JIEB	
CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(I)c1OC	409056603	NDWFVFZWDZGFBB-RGVLZGJSSA-N	480.331	4.128	30	40	JIEB	
C#CCOc1c(Br)cc(C[C@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC	409149381	DPWKSZKTVTZHTQ-LJQANCHMSA-N	490.444	4.484	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O	409255775	ZPYNGPGIOVFNGI-UNOMPAQXSA-N	474.380	4.186	30	40	JIEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(C)cc1	409401555	BGKZWHQPVJTGFD-KLDKWKSESA-N	450.922	4.377	30	40	JIEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O	409404736	QWCBAIWGZYKJOR-UHFFFAOYSA-N	497.292	4.265	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	863526	HULLWOGLYCFPGN-BXKMTCNYSA-N	478.501	4.147	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C	8738112	BVLZGXSJBNUHTJ-GOSISDBHSA-N	482.514	4.321	30	40	JIEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC	13029869	HNMIIQVIBQVNGL-OGECGYFKSA-N	451.519	4.210	30	40	JIEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	14133446	WZZKQVVNQNVFOC-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1	20569534	VGRIELWVEQPBKX-LPLGYCIKSA-N	457.954	4.439	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C/C(=N\S(=O)(=O)c3ccc(C)cc3)C(Br)=C2)cc1	26787348	QBBSJEATCDJGCJ-NHBJRGMZSA-N	493.404	4.112	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	33834311	ONBYBEZCUFDFTA-ZUVUYASXSA-N	455.551	4.040	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1	102489927	RYRREGMZKSWISX-NXLSWJSLSA-N	459.546	4.492	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102583544	GXQFTBXRUUNDTR-NXLSWJSLSA-N	475.497	4.347	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	102710540	ONUCJLVQRSOLNJ-NHFXJNLRSA-N	465.531	4.269	30	40	JIEB	
NC(=O)NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	104110285	QUIJMGXFSYAPCC-UHFFFAOYSA-N	486.131	4.165	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2sc(C)c(C)c2c1=O	108873126	WRLOXSVHKSBWGG-HJWJTTGWSA-N	474.652	4.003	30	40	JIEB	
O=C(O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br	408528174	CWQZKKBTRJOUDQ-NVNXTCNLSA-N	467.728	4.458	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=S	408951728	JWQYLQZSUIBKQM-YVMONPNESA-N	456.124	4.034	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O	409004343	AMFRBSLLUZPBCZ-ZHZULCJRSA-N	467.543	4.264	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCC#N	409036708	LQCUDZINMVOBHD-XYOKQWHBSA-N	451.351	4.489	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O	409134790	QCMCNMYVYBKQFU-NDENLUEZSA-N	478.526	4.278	30	40	JIEB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br	409152316	DXBILDLPNKCUBM-GIJQJNRQSA-N	487.331	4.109	30	40	JIEB	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409062	MKDRIONHILBCCA-FDZUMFOQSA-N	491.341	4.209	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	8901311	KVDCIPBIFGQCQB-HOGKFDNTSA-N	463.490	4.105	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1	13164677	OCFISTFHIGVOGZ-UHFFFAOYSA-N	487.625	4.297	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3c(O)ccc4ccccc34)nc(N3CCCC3)n2)cc1	15134571	YGLKXEKROXLLTB-MFKUBSTISA-N	470.493	4.428	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	26459179	GABIHOGOYJARHF-HXUWFJFHSA-N	452.394	4.114	30	40	JIEB	
C=CCOC(=O)C1=C(C)N[C@H]2S/C(=C/c3ccc(OC)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1	27016736	KKRWDYDFFDQBQM-KOJXQMAGSA-N	478.570	4.251	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1	32507610	PCTPLOJNPPFJFT-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
COc1ccccc1[C@H]1[C@H](Oc2cccc(C#N)c2)C(=O)N1Cc1cccc(N2CCCC2=O)c1	48288883	IUOOVKPSBULGQS-SVBPBHIXSA-N	467.525	4.225	30	40	JIEB	
O=C1[C@H](C(O)(C(F)(F)Cl)C(F)(F)Cl)CC[C@H]1C(O)(C(F)(F)Cl)C(F)(F)Cl	73390107	PLJLDBYXNJNTPM-QWWZWVQMSA-N	481.978	4.370	30	40	JIEB	
CCCCCS(=O)(=O)/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1c1ccccc1	101219219	SVASJGZHIHBVNM-RSTPCFTMSA-N	459.593	4.040	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)ccc1OCC(C)C	102175514	OHKTZOBMTRLYRB-CZNAVJSXSA-N	492.616	4.174	30	40	JIEB	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O	409063557	CFTBLRYLQUUXNK-UHFFFAOYSA-N	474.351	4.346	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC	409254225	WGZQZRYNPVFCAI-YBFXNURJSA-N	460.939	4.491	30	40	JIEB	
C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)NCc1ccc2c(c1)OCO2	3514221	HCKSWDXYYXAXHJ-INIZCTEOSA-N	460.511	4.300	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1	9042360	WJYYCEDAGAWNFB-HXUWFJFHSA-N	457.368	4.288	30	40	JIEB	
CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1sc2c(c1C#N)CCC2	9199775	YYMXKQPLKUYOBQ-UHFFFAOYSA-N	466.588	4.494	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	9243963	DCYQNAAINFPDFO-OAQYLSRUSA-N	464.474	4.100	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O	9557331	UUZMJNTYGTWZPX-IBGZPJMESA-N	463.471	4.090	30	40	JIEB	
COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)c(OC)c1	9938020	YJAKPDCCPDULBC-UHFFFAOYSA-N	473.554	4.030	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)[C@H](C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1	12820209	YOOBHHYSELVIDN-UTKZUKDTSA-N	450.564	4.288	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	20394626	ZGNNDZZKLIHRRN-HSZRJFAPSA-N	481.549	4.302	30	40	JIEB	
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1OCC	21923968	HAJKULJXCGLSDB-INIZCTEOSA-N	484.622	4.051	30	40	JIEB	
O=C(CN1CCN(C/C(O)=N/c2ccccc2Cl)CC1)N1CCC(Cc2ccccc2)CC1	22790333	ZHBYOQHRJNUEBC-UHFFFAOYSA-N	469.029	4.027	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C	35898385	OKMKYMQOSYTWSJ-WTOQQFBESA-N	469.578	4.429	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1	96398881	FHJMSHXDNRYAGD-IWIPYMOSSA-N	498.517	4.012	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1	101287324	IROKQKOLEMJTFG-SBXHHDGASA-N	457.530	4.268	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2OC)cc1	102545958	JXKSVOQRHQGGTO-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1	254303822	XNLIULHPVGQXPK-KLDKWKSESA-N	481.346	4.178	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1C	409353469	LNHJXHMEHLKCOC-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1F	409356076	FGRXQJFMEZTYGX-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1F	409365579	YTPSONPZVYWZCC-UHFFFAOYSA-N	453.857	4.364	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c(OC)c1	1531270001	SQGZWQYWRPTGNE-VULFUBBASA-N	499.365	4.303	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1	1531296519	AGFWFPXRTNXISB-AOEPBBORSA-N	472.339	4.407	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	1460853	YJPKBJSWWPWJMR-PNDGYVOYSA-N	467.562	4.184	30	40	JIEB	
COc1ccc(NC(=O)C(=O)C2=C(N3CCOCC3)/C(=C/c3ccc(Br)cc3)CC2)cc1	3208033	JYQCVRVMABIOKS-FBMGVBCBSA-N	497.389	4.429	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c2ccccc12	4046273	AVSNHTLVSMZIFK-YZSQISJMSA-N	455.522	4.060	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)N(c2cccc(C(=O)O)c2)C(=O)N[C@H]1c1ccc(C#N)cc1	9218955	ZNZOOXWZCIXENG-DEOSSOPVSA-N	482.496	4.449	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1cccs1	9232641	PHIAEIKTXGVZRX-LJQANCHMSA-N	481.401	4.356	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C	10361786	FBDWPVJBXCWUCN-UHFFFAOYSA-N	463.559	4.272	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Br)c2)cc1	16737232	SGVPIXRBMLQWTD-FQEVSTJZSA-N	474.351	4.199	30	40	JIEB	
COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC	19854906	XKDOAADHHRKYIN-KBKYJPHKSA-N	480.594	4.066	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F	33699467	UMIFMOILJTZWDL-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(NC(C)=O)ccc21	100874949	DTRAONORROOXKO-QOCHGBHMSA-N	477.327	4.193	30	40	JIEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc21	100902410	NHRKNODHJYZVDM-MRCUWXFGSA-N	462.550	4.192	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313546	QPJHYCVDRFWHPU-SBXHHDGASA-N	464.562	4.024	30	40	JIEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1	102750744	LDBGQOLIWYVTNX-WOOAAIBNSA-N	457.317	4.350	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)nc1C	102804040	LAYWULZCFOBBEF-IBOXJLQUSA-N	472.906	4.419	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1	102805107	CAKDRWWWUWBXCF-WOOAAIBNSA-N	469.291	4.380	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC	409049955	RRQRDDYROBDWPY-UYRXBGFRSA-N	456.951	4.364	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC	409410125	ZEOWKKWOIRAMKM-LWWSYDQCSA-N	467.747	4.041	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	504551104	YVWODNONGPVXJE-HWSSEUOPSA-N	460.615	4.054	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	6407564	AIWPNVBDTLSVEO-BVZFJXPGSA-N	492.528	4.455	30	40	JIEB	
Cc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C#N)cc5)CC4)c23)cc1	9783576	PQMCMHYKLQGCAH-UHFFFAOYSA-N	475.599	4.049	30	40	JIEB	
COC(=O)C(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C)=C1Nc2ccccc2N1	12596251	IILXCUDXHDMZLF-UHFFFAOYSA-N	498.568	4.221	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1	13127401	VEZUZRATIHZVNW-VWLOTQADSA-N	471.557	4.191	30	40	JIEB	
COc1cc(/C=N/OCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1OCc1ccccc1	14314642	SNWZGJRZRNCGOE-DVQSINOTSA-N	476.529	4.273	30	40	JIEB	
Cc1c(/C=C2\C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	16249450	CSPKREDQWPFCCC-CXUHLZMHSA-N	478.295	4.141	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	16713815	KSANYPSFQJKAPO-QHCPKHFHSA-N	481.549	4.078	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc([N+](=O)[O-])c1	20267204	MCMOSQPAPCNKRI-OSPHWJPCSA-N	493.560	4.228	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634941	CNRYQCAGPNDUEL-HKKHXYRBSA-N	468.950	4.396	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1	101313533	ITSPPATZCRKGRP-NXLSWJSLSA-N	456.498	4.277	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1	102706640	ZLQQXQRXGKUQGY-IUKMQXEJSA-N	480.605	4.499	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102805388	QMUCMLJZJPLPFR-IUKMQXEJSA-N	488.540	4.428	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1	225125537	UNSDZEZVDRCXRJ-UHFFFAOYSA-N	476.605	4.013	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O	408795591	CKTHXIQPZXUDEA-MHWRWJLKSA-N	473.710	4.089	30	40	JIEB	
C[C@H](Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O	409274454	DDPGHHKLIIZZDM-HNNXBMFYSA-N	498.451	4.452	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	714648	KODIRXGQFDBGPM-HXUWFJFHSA-N	465.481	4.324	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC)N(C(C)=O)c1ccccc1-2	2113713	PDNQYGXNRRMOFP-JOCHJYFZSA-N	450.520	4.278	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)Nc1sc2c(c1C#N)CCCC2)(OCC(F)(F)F)C(F)(F)F	2286359	MZBDUXJCDVYFEU-MRXNPFEDSA-N	473.395	4.021	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2OC)c1	2626187	JJDOUVZISBZROV-UHFFFAOYSA-N	452.532	4.337	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1	2771974	ONCRXQBLNLMAFX-HJPURHCSSA-N	469.559	4.014	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(F)c1	4763034	UUZAIKJWCKNSEZ-OTPBECDQSA-N	455.526	4.315	30	40	JIEB	
COc1ccc(Nc2nc(N/N=C/c3cccc(O)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1	8872716	IJSJMYUJOQYMOY-ZVHZXABRSA-N	472.465	4.427	30	40	JIEB	
C#CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC	13567259	AVQGVGGODZARHQ-WGDIFIGCSA-N	471.557	4.263	30	40	JIEB	
COc1cc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc(OC)c1OC	20058994	AZDPODFRUKLOAX-UHFFFAOYSA-N	471.561	4.016	30	40	JIEB	
COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1	30586711	CHXUBIWIGRLAMN-NRFANRHFSA-N	476.533	4.404	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1	96101670	NSIDLOVOSFPURQ-DEOSSOPVSA-N	473.529	4.125	30	40	JIEB	
C/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)C(=O)N1C	408542556	METHIXGWAOCRFF-JXKYSLRESA-N	479.602	4.432	30	40	JIEB	
CN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1	408792978	MXDPIOABJLNKEY-ZARUCZDRSA-N	481.313	4.389	30	40	JIEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OC(C)C	409072771	DIJRRZQRSHHQBS-KEBDBYFISA-N	470.267	4.226	30	40	JIEB	
C#CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC	409295161	DAVQNVJTHALGGL-UHFFFAOYSA-N	454.324	4.185	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N	409304311	JSEQLSANIVJWHW-UHFFFAOYSA-N	484.310	4.149	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409353552	NCRMOIICEVCTQA-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
CC(=O)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531157075	KOCNHNNEKRCMFS-MXAYSNPKSA-N	485.382	4.330	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	3100928	CUZSMXFQCPEZEU-NRFANRHFSA-N	458.511	4.169	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	8739850	OLYPSRJHKYROHV-IUKMQXEJSA-N	496.604	4.260	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	8914732	FEIBFZZSSJIHGZ-LJQANCHMSA-N	494.525	4.038	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	9185063	ITGRQPRIFMSSLM-NHFXJNLRSA-N	457.368	4.131	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	9244144	CITXAZMWNCOUSC-NPJIAGGLSA-N	496.604	4.255	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	9540785	HLUZZBOHQMGRNL-LRTDBIEQSA-N	477.542	4.352	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	13843718	WGCGGDUDGQUSIV-QFGKFHJGSA-N	478.979	4.204	30	40	JIEB	
CCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCC(=O)OC)c(Br)c3)S2)cc1	16161399	TZHHDYJPMPYQJN-WOJGMQOQSA-N	475.364	4.455	30	40	JIEB	
CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)CC1	20813366	WHJCTKBPBDANPJ-UHFFFAOYSA-N	452.580	4.354	30	40	JIEB	
CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N1)c1ccccc1C2=O	33695298	AXKWGHCDHDGKTO-HSZRJFAPSA-N	451.482	4.480	30	40	JIEB	
C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nnc(C)s1	44085779	PRJIBFUSXBOQNA-UHFFFAOYSA-N	450.387	4.389	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1	57489356	JIIJXBYOYIQQPP-UHFFFAOYSA-N	454.483	4.328	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C)o2)nc1C	102526716	AZSHYXSFLBGCFO-GROYHEBESA-N	452.488	4.156	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1	102622754	FARHLKOMKTXXOU-RQBWANKVSA-N	477.542	4.195	30	40	JIEB	
COC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C	107683962	BYNAMRKBHUYNRY-UHFFFAOYSA-N	470.488	4.010	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OC(C)=O	408764704	MYZYNIOZNRAWKW-YBEGLDIGSA-N	494.310	4.117	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408962761	UQPWASRERZQYBA-LDADJPATSA-N	473.348	4.370	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC(C)C	409280223	ISJJANORRFUGSO-UHFFFAOYSA-N	492.757	4.333	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)cc1	409315692	JQLMUXQUYYUUMM-OAHLLOKOSA-N	486.366	4.324	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409346174	LHUGTMTVUHBFJD-GOSISDBHSA-N	479.606	4.393	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1cccc(C)c1	409407848	VOVBBBMXSKTWRP-YHDSQAASSA-N	495.373	4.486	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12	409409496	VREFEXZRRSJNSL-QXVOXHNYSA-N	467.481	4.468	30	40	JIEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1	2388430	WIUWQQCCXZONFJ-JFLMPSFJSA-N	455.543	4.499	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccc(F)c1	4767371	JOASUGIRDJWOAK-HRCLSFSHSA-N	493.531	4.191	30	40	JIEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccncc2)s/c1=C(/C#N)C(=O)c1c(C)[nH]c2ccccc12	6188674	UBHXRJJQNSIFIN-QOGWZGNGSA-N	490.588	4.087	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1	8416265	XBFHVGPRJZRMJG-RVSNTGDXSA-N	495.597	4.471	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	9067053	GAVOFGNWWDSSMD-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(I)cc1	9075973	HRZQTJCLESJRLG-JJXNMMKVSA-N	497.333	4.411	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(O)c2)cc1	9311873	ULTCYYNIRQBUTR-AREMUKBSSA-N	486.568	4.420	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21	9670038	MQZHQIBDSMPBPP-KRWDZBQOSA-N	470.620	4.126	30	40	JIEB	
C/C(=N\NC(=S)Nc1cccc(C)c1C)c1ccc(S(=O)(=O)NCc2ccco2)cc1	12531659	PXZNYTUBPKMYLU-KOEQRZSOSA-N	456.593	4.086	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl	16733206	NVUAZYLBDGLEDQ-JOCHJYFZSA-N	489.952	4.371	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)cc(OC)c1OCC(=O)O	59250263	VODQTOYAWIBRPV-NDENLUEZSA-N	452.532	4.396	30	40	JIEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)c2ccccc21	100904438	CQNGTYCNWHOXPK-DQRAZIAOSA-N	458.587	4.361	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102487166	KGZUBDODJUWYFS-HOGKFDNTSA-N	465.937	4.447	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1	102884394	HBNCLSIWVDICIL-IUKMQXEJSA-N	478.589	4.174	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](c2cccs2)C3)cc1	103011278	LCQALXLHCDONOG-MTNREXPMSA-N	465.571	4.244	30	40	JIEB	
C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC	408897385	MWXIPSQIDTZJAO-UHFFFAOYSA-N	469.965	4.420	30	40	JIEB	
Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4cccc(C(=O)O)c4)NC3=O)cc2[N+](=O)[O-])s1	408992118	QNAOLBJWTIRJPL-PXNMLYILSA-N	499.555	4.496	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br	409242143	MRQWWJFHWRMBRM-VCHYOVAHSA-N	489.322	4.275	30	40	JIEB	
C#CCOc1c(CC=C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC	409293083	WQGFRTOUWWSJMH-UHFFFAOYSA-N	480.362	4.489	30	40	JIEB	
CCOC1(OCC)[C@@H](c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC	721482	LMDMAXWEFXJLEY-GOTSBHOMSA-N	473.591	4.059	30	40	JIEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(C(F)(F)F)c1	1298629	IIZNEKZBWFHHQG-BYXSLANXSA-N	454.861	4.309	30	40	JIEB	
COc1ccccc1-c1nnc(SCC(=O)N[C@@](C)(C#N)C2CC2)n1-c1ccc(Cl)cc1	3408571	FONMEEFVUKRQKE-QHCPKHFHSA-N	467.982	4.497	30	40	JIEB	
CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nc2ccc(Br)cc2c1=O	3447696	ZJNBUOZFXNJHFA-LBPRGKRZSA-N	457.353	4.170	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(OC)cc3)=C(C(=O)OCC)C2=O)cc1Cl	8400745	AQKAMIHPTQLSJR-ZHZULCJRSA-N	497.956	4.222	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1[C@H]1COc2ccccc2O1	8725813	BQCCQFVSTFMWGP-IIBYNOLFSA-N	465.579	4.162	30	40	JIEB	
CCOc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1	18062582	PNLGHJFQVQOFHW-OLRQPGBRSA-N	462.369	4.438	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1	20358325	QKMYRCDMOGWUTH-QHCPKHFHSA-N	451.567	4.037	30	40	JIEB	
Cc1ccc(N(CC/C(O)=N/S(=O)(=O)c2ccc(C#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	40129872	SKXHQVAGDYBFJA-UHFFFAOYSA-N	497.598	4.106	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C	102175380	FZAWKHRYLWBSRT-SBXHHDGASA-N	466.578	4.109	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1	102540804	ZSPQVCWFBCDQTG-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(-c5ccccc5)c4c3N)CC2)cc1	215758157	VTLLTXRXANYCBD-UHFFFAOYSA-N	496.596	4.164	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)ccc1OC	408739766	AGMDYMCIKAYGTG-GZTJUZNOSA-N	457.349	4.018	30	40	JIEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc2ccccc2c1	408742535	RMYWDNPELGSLJH-BYWZACNXSA-N	452.333	4.369	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC#N	408855392	MJQXQHYBRKXCSN-JLHYYAGUSA-N	476.341	4.126	30	40	JIEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	409212517	QSYHTRIMXZYHOU-JJFYIABZSA-N	468.382	4.443	30	40	JIEB	
Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1	409404208	OPVYFMIAXSYEFS-UHFFFAOYSA-N	491.551	4.217	30	40	JIEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1	409407913	VZVFNOUXTUSUPN-SNHGZMDHSA-N	481.346	4.178	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1	654786	RSZMCLIRZZKKSC-QHCPKHFHSA-N	466.465	4.454	30	40	JIEB	
CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1	2247866	CLQAFOPDHRWKMX-XLLDZARQSA-N	456.550	4.081	30	40	JIEB	
COc1cccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3sccc3C#N)c2Cl)c1	3447111	UQFFATAIPDVLID-VOTSOKGWSA-N	470.938	4.030	30	40	JIEB	
CCS(=O)(=O)N1CCc2cc(C3=CSC(=C4C=CC(=NC(=O)c5ccco5)C=C4)N3)ccc21	8943770	BNMXZXDZIHXVJY-UHFFFAOYSA-N	479.583	4.246	30	40	JIEB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(O)c(I)c1	9323663	PIYVSFMASSAVQU-FBCYGCLPSA-N	451.142	4.370	30	40	JIEB	
NC(=S)N/N=C/c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1	9850116	NEIAHVOKFQLEOG-YSURURNPSA-N	478.481	4.389	30	40	JIEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC	12389786	KUIWHPZPQHMFLA-ZSEKCTLFSA-N	466.469	4.214	30	40	JIEB	
CCOC(=O)[C@@]1(C(F)(F)F)N=C(N=C(SC)SC)OC(c2cccc(Cl)c2)=N1	12412376	BFEKHHNBIPHWOA-HNNXBMFYSA-N	453.895	4.377	30	40	JIEB	
COc1ccc(N(CCC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1	12549319	MGJFUMPGFPFQEL-UHFFFAOYSA-N	463.559	4.408	30	40	JIEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@H]12	12883113	QAVKKTGTMMWWSF-NTCVJQIISA-N	469.622	4.300	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(O)c2)cc1OC	15920272	ZZIBMUVJMMJURN-JOCHJYFZSA-N	465.527	4.292	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1	16741621	BJSYWEHGAQXCNM-MZNJEOGPSA-N	463.530	4.190	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	17179730	ZZCXNETWKCOBOZ-VWLOTQADSA-N	462.590	4.419	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc([N+](=O)[O-])cc1	20288974	UVFMYMFFMJVPDX-MZNJEOGPSA-N	493.560	4.228	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32507994	MUSPBDQOABAJNR-LKPYKVMKSA-N	488.940	4.203	30	40	JIEB	
CCOC(=O)c1ccc(N/N=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1	36633787	RDEDNYGBZHDMJY-JCMHNJIXSA-N	457.562	4.086	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OC	100215617	IRDPIQOWLHTMNE-VCFFLEAFSA-N	477.336	4.398	30	40	JIEB	
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	408563498	AQAVSDFHIFWDJS-NLFSJDMNSA-N	480.524	4.192	30	40	JIEB	
COc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)n2)cc1	408581598	JISAQEXAZVHEOO-UHFFFAOYSA-N	465.604	4.113	30	40	JIEB	
CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)ccc1Cl	409168784	NOUCPMYIEFOUGR-VXLYETTFSA-N	483.933	4.453	30	40	JIEB	
O=C(COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1	409407157	LJMUUKUAAVNKCT-GKHNXXNSSA-N	484.339	4.152	30	40	JIEB	
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1	9144474	XPRRNTUPYXAHAF-JOCHJYFZSA-N	498.631	4.411	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9360760	RZJIHIJNFKIYJV-QHCPKHFHSA-N	499.560	4.116	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)nc1C	9360931	CWYWDZRJOXNYDU-IBGZPJMESA-N	494.525	4.038	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1	9425139	YPXILFRUBYAXIW-RUZDIDTESA-N	495.572	4.498	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9462516	URJLKNWLEFDSIQ-QHCPKHFHSA-N	461.493	4.256	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O	9483579	BBAHOGXFQVVQGY-KSEXSDGBSA-N	486.473	4.235	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1	12470031	IAICLGQBMSDLQQ-DQLWACAZSA-N	480.605	4.242	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1	101502800	PTMLWDRYLIJHQL-MOBKVPTQSA-N	475.432	4.319	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	102169229	HDNYSPBGIQWELB-SBXHHDGASA-N	450.579	4.403	30	40	JIEB	
N#C/C(C(N)=O)=c1/cc(NC2CCCCC2)cc2c1=N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23	104042217	DZVVMIPMTURVNU-KUMMDTCZSA-N	457.622	4.149	30	40	JIEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)cc2)CC1	222719938	AUFCIALTUDGIPW-UHFFFAOYSA-N	473.554	4.011	30	40	JIEB	
C#CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OCC	408593542	BDDKCLBNIGWRCI-YDZHTSKRSA-N	460.271	4.124	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C(=O)N1C	408930140	SMZYLSAPBAJSOX-OMCLJROFSA-N	492.351	4.477	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1	409088328	WVKPTESHNKOVTA-ATVHPVEESA-N	456.476	4.203	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409097523	MKXNZFHZTIGVIC-RQZCQDPDSA-N	484.368	4.401	30	40	JIEB	
O=C(O)COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	409106174	MJLABQBQPWRTDW-QPSGOUHRSA-N	462.178	4.286	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C1=O	409139930	CMHYMCOFQITHBZ-YBFXNURJSA-N	482.334	4.377	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC	409158904	LZGSDZQRJGLAEA-KGENOOAVSA-N	468.531	4.334	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1F	409346489	OLYKGQYJGIAPJY-UHFFFAOYSA-N	478.436	4.009	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	409364532	YJWRHGMFEABEGZ-UHFFFAOYSA-N	477.924	4.057	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1	409364659	XUUUOSSKOJYFJP-HNNXBMFYSA-N	478.603	4.296	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC	1450438	HFSFKBXUXQYMSJ-IBGZPJMESA-N	454.866	4.437	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	1470350	KIUGISHAFNWHJH-NRFANRHFSA-N	450.516	4.329	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	6196031	AJDSEFJNNJLIRE-HFJWLAOPSA-N	493.556	4.343	30	40	JIEB	
CC(=O)Nc1cc(Nc2ccccc2/N=C2/C(=O)Nc3ccccc32)c([N+](=O)[O-])cc1[N+](=O)[O-]	8445581	OBRWEKGBNPFJLZ-UHFFFAOYSA-N	460.406	4.278	30	40	JIEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	9192918	JGKVOJLOPXEYRQ-NIYFSFCBSA-N	490.600	4.044	30	40	JIEB	
Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)n2N)c(C)c1	9257718	YLCLUWUNNWKYJV-UHFFFAOYSA-N	482.635	4.121	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1	19830421	OWUPIUQXOPPHPX-NSYGIPOTSA-N	494.588	4.034	30	40	JIEB	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(I)cc1	33367365	NAYQETYGJDIHBY-OAHLLOKOSA-N	498.114	4.262	30	40	JIEB	
CCCOc1c(I)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OC	33614178	NVBUCWSAFMUSIA-MTJSOVHGSA-N	468.291	4.078	30	40	JIEB	
COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O	100822250	KVSXZRXBVJEEBU-MEFGMAGPSA-N	480.929	4.497	30	40	JIEB	
CCOc1ccc(N[C@]2(C(=O)OC)/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1	102499811	CAQYGMQFBWYVJA-GQQYDREYSA-N	486.524	4.260	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1	102546248	DFVNKKBCEGHVBS-SOIUSXPSSA-N	456.498	4.036	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(O)cc3)cc2)c1	102717933	ODYSZAWBLJJJOP-CZNAVJSXSA-N	486.568	4.263	30	40	JIEB	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CCOCC1)C2	217817474	ZCAUOVGMFSRWCT-WZBGMGQQSA-N	476.678	4.349	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)ccc1Cl	222350608	XJWYJRIGKXLOAA-FKGCLHMUSA-N	464.905	4.164	30	40	JIEB	
CC(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408617684	BDJXFIPVAKSIPX-SIAIGSQXSA-N	465.505	4.002	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)cc1OCC	408814034	PQPYGCSMDOOBDB-PDGQHHTCSA-N	456.907	4.341	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc1	408990542	NXCPIRHERLYFRW-GRSHGNNSSA-N	455.492	4.045	30	40	JIEB	
Cc1cc2ccccc2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)NCc2ccccc2)C=C1	409415980	LNHZAHYWKGRRQY-UHFFFAOYSA-N	477.611	4.364	30	40	JIEB	
C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)OCCO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42	524730761	WHPTULZRAQNUMM-PLSWUCAASA-O	485.560	4.381	30	40	JIEB	biogenic
COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)c2ccc(Br)cc2)c1C#N	8659879	OGPABCNRAOITBR-UHFFFAOYSA-N	463.421	4.222	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9008489	KISYHLRYPLBUMK-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCCC2	9986826	CASKWZFNTWZRFV-UHFFFAOYSA-N	495.582	4.095	30	40	JIEB	
O=S(=O)(N/N=C\c1cc(Br)ccc1O)c1cc(Cl)c(Cl)cc1Cl	17379853	HNDQGVKMYGDADY-FXBPXSCXSA-N	458.548	4.427	30	40	JIEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1-c1cccc(O)c1	20814286	POQBIVZFCMCZCA-UHFFFAOYSA-N	480.347	4.273	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	32508185	DMRHJHPJMDFCRP-ORQAUUSJSA-N	472.632	4.303	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635060	GXTFUULHVLVVRF-KONZYGLOSA-N	489.833	4.491	30	40	JIEB	
C=CCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H](OCC=C)[C@@H]1O	101027730	YOJSECIIMJKBIT-IMBLYGSISA-N	480.601	4.245	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)C)cc1	102880471	JSLLPEJQXDJOAC-UVDRRRQGSA-N	495.620	4.305	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C	102880665	FVZPWILAZYICTC-NHFXJNLRSA-N	492.553	4.490	30	40	JIEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	408909607	HLJBXRAFFJCZSJ-MRUKODCESA-N	473.848	4.254	30	40	JIEB	
CCOc1c(I)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OC	409059040	OLDDGHVMRPEYIB-RGVLZGJSSA-N	480.331	4.128	30	40	JIEB	
COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409290058	JPPBDADILUPDRF-SFHVURJKSA-N	476.577	4.333	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N	409298391	MYYZHZJJCDJCOB-UHFFFAOYSA-N	484.310	4.149	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O	2727208	JDAIQDXRMSUUME-FYSMJZIKSA-N	491.565	4.406	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(Cl)cc3)oc12	8816740	MYTXTRUXXPLHJZ-JOCHJYFZSA-N	496.947	4.005	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1	8905061	SCCUFAJCEZHUFP-HOGKFDNTSA-N	499.405	4.387	30	40	JIEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1	9042206	ULHFHWBAUBHTJR-YDJIHCHBSA-N	469.335	4.179	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	9067733	ZCVJKBYTXXCGTE-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1cn(-c2ccccc2)nc1-c1ccccc1	9139809	TWCXQESAYPJADL-NRFANRHFSA-N	479.540	4.117	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	9635816	QDWOTXCALPKMPC-DEOSSOPVSA-N	453.535	4.464	30	40	JIEB	
CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N	12421198	HUXLMSLLOMMOGF-UHFFFAOYSA-N	450.564	4.414	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]31)CC2	12871497	UCSAOIGRLWQSRE-JPNDKLRNSA-N	455.595	4.150	30	40	JIEB	biogenic
COc1ccc(OC)c([C@H]2CC(=O)N(c3ccc(Br)cn3)C3=C2C(=O)CCC3)c1	13567966	AKHAHAQMWQMMJH-MRXNPFEDSA-N	457.324	4.389	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1	20219382	UHQZVWNKAUQBOY-NRFANRHFSA-N	452.507	4.345	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@@H]2c1ccc(C(=O)O)cc1	44859242	AWGYIBSRXGDAPH-JOCHJYFZSA-N	456.502	4.492	30	40	JIEB	
Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	59139652	QQFMFQIUYDGDGK-UHFFFAOYSA-N	484.581	4.144	30	40	JIEB	
O=C(Oc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	100045452	VQAXQAQETXUILS-MTJSOVHGSA-N	451.351	4.076	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	101308443	VRPKOSYRCHYYCF-LKPYKVMKSA-N	488.940	4.203	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1	102546258	DFVNKKBCEGHVBS-CIKQMSCWSA-N	456.498	4.036	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C	102873772	LTQUVIPCXWPCBO-GHNGSUTGSA-N	482.514	4.165	30	40	JIEB	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N/O	104278260	WPRRKHZUQPPHGI-DZOGZAPRSA-N	461.088	4.259	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242701928	WSVMNEYJFNUUHD-DBXWQHBBSA-N	470.374	4.396	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O	409077566	FJHVEIQRIBLCNS-UYRXBGFRSA-N	455.507	4.362	30	40	JIEB	
CCOC(=O)c1sc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C#N)c1-c1ccccc1	409113897	GFQIEYJRQUUGMY-UHFFFAOYSA-N	471.516	4.481	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O	409126355	HOQGCGBKMYXCGT-RQZCQDPDSA-N	461.287	4.255	30	40	JIEB	
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(O)c(I)c1	1531383513	JYUDZRLKDZGNBK-YDZHTSKRSA-N	467.266	4.256	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1	679226	VRZVWFNXTWSXQZ-BXKMTCNYSA-N	451.494	4.378	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	2190866	UQMVTHCNMGSTEE-QMHKHESXSA-N	469.559	4.014	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	8817766	BYTFEIHHWZQLEG-VWLOTQADSA-N	478.589	4.083	30	40	JIEB	
CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C#N)C(C)(C)N1	9391514	XOOFKZJAUMNNMP-UHFFFAOYSA-N	486.663	4.206	30	40	JIEB	
N#Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2)cc1	9491835	CSDADGKTJSUXLW-UHFFFAOYSA-N	475.570	4.417	30	40	JIEB	
COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1	9980988	JRQQPBPIPRPAFU-FQEVSTJZSA-N	477.542	4.065	30	40	JIEB	
COc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1	10085326	IZSNQYICTZBXSB-MRXNPFEDSA-N	456.527	4.385	30	40	JIEB	
COc1cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc(OC)c1OC	12467888	FHXWVPYKQQEKBQ-QFIPXVFZSA-N	492.532	4.010	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccccc2OC)cc1	12621823	KSXDKHYBJNDITE-HZHRSRAPSA-N	470.507	4.249	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1OC	13815515	WZFFMEWYVVGKKT-MTJSOVHGSA-N	486.473	4.235	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C	19928729	GHZJAHWMPGWUDJ-HSZRJFAPSA-N	454.542	4.453	30	40	JIEB	
CC(C)Cc1nc(N2CCN(C(=S)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20814152	ROIWYDFOYGJBIX-UHFFFAOYSA-N	477.678	4.200	30	40	JIEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1SCCO	32124659	LRTDOLRDJDWBAE-JLPGSUDCSA-N	494.581	4.044	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)c1	32506587	IYOLKACRGCGFMX-WDQZEOHESA-N	469.415	4.146	30	40	JIEB	
C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Oc2ccccc2C#N)nc1	32915947	ZSRIWKBVPVIRHF-AWEZNQCLSA-N	465.307	4.265	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)c1	95006833	KBAJBUPJXHWFPF-JOCHJYFZSA-N	481.936	4.222	30	40	JIEB	
Cc1ncc(CN2CCN(CCC#N)CC2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12	96118886	YPVKIRNWZUYTHS-UHFFFAOYSA-N	468.557	4.430	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	100973232	GSESWTPQVTVTLI-NPNYCVGBSA-N	489.575	4.109	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1cc2ccccc2o1	102497416	VTZMPFXWKHFICX-ZHHPLPSFSA-N	480.948	4.230	30	40	JIEB	
CCOc1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1	102923651	WGOQMWXPDOMNCB-BYCLXTJYSA-N	489.597	4.477	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC	408804854	BTVIFHMFASBRTI-GZTJUZNOSA-N	485.334	4.387	30	40	JIEB	
C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)NC(=O)CO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42	524729559	YKZHZDIJCYRPJP-GAYYOSKPSA-O	482.560	4.235	30	40	JIEB	biogenic
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	1004062	RLKHWDTUGYJBAX-UHFFFAOYSA-N	471.648	4.474	30	40	JIEB	
C=CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4	1750595	ZWLUMECNNYLRPP-UHFFFAOYSA-N	452.605	4.478	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cccc(Cl)c2)c1	2770331	WVWIINXQYGTCOO-NRFANRHFSA-N	469.921	4.392	30	40	JIEB	
CC[C@H](C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	4683360	QTVVDEMXBHHAHC-WQJAXMFNSA-N	474.638	4.015	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(Br)c1	9045770	YYCCKVYEOWXJMQ-SELCWUDQSA-N	492.439	4.286	30	40	JIEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cc2cc3c(cc2[nH]c1=O)OCCO3	9292619	GDBSVELHOREITJ-IPPBACCNSA-N	478.512	4.289	30	40	JIEB	
Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4S/C(=N\C[C@H]5CCCO5)NC4=O)cc3)sc2c1	9612926	OELLIRMLLWIBMN-XLIONFOSSA-N	480.615	4.367	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC)cc1	9763433	YWKGEKYRBUDTJI-FDHBPBSMSA-N	469.563	4.242	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(I)cc1	9850487	ODKBVPCDOPRGRX-LTUQMTLXSA-N	497.333	4.411	30	40	JIEB	
COc1ccc(N2CCN(CCCNc3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc1	9933836	ISKAFZUZAGOSLM-UHFFFAOYSA-N	454.578	4.300	30	40	JIEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934724	GBWZUEVDMKNXLU-HOYKHHGWSA-N	457.530	4.184	30	40	JIEB	
C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	16741927	COPFXTDBAAQACI-AREMUKBSSA-N	488.584	4.242	30	40	JIEB	
CC(C)c1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1	17247380	NBMZOOXCJYHSCV-BUVRLJJBSA-N	470.620	4.400	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	20082355	MZWYYWZKXPQFLL-HXUWFJFHSA-N	457.914	4.168	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)[C@@H](C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1	32682272	FBAYATNHQDKOIW-VWKPWSFCSA-N	499.589	4.237	30	40	JIEB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N)C2=O	72271970	MWJOADBDOWJPAB-GKVSMKOHSA-N	464.953	4.246	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1	98053667	PGUYUNVKJJZHAB-HYARGMPZSA-N	485.478	4.149	30	40	JIEB	
CCOc1ccc2nc3c(cc2c1)CN(CCO)/C(=N\CCc1ccc(OC)c(OC)c1)S3	100408375	HJTCOHLECHMYDV-OCEACIFDSA-N	467.591	4.149	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1	102880260	DTJLQBVXGHDZDW-HFEWCJDKSA-N	475.936	4.005	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@@]23[C@@H]4[C@H]5[C@@H]6[C@@H]2[C@@H]2CC[C@@H]7[C@@H]2[C@@H]6[C@@](C)([C@@H]5[C@H]2CCC[C@H]24)[C@@]73O)cc1	104294973	NTDBTKBECTYHHJ-CPFRYZPBSA-N	466.643	4.262	30	40	JIEB	
C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)s1	223318897	GVMRGOSTAQSRHU-UHFFFAOYSA-N	453.431	4.429	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	409080518	IIDHJOUKYRVTEP-ZUEDSMAISA-N	489.325	4.086	30	40	JIEB	
O=C(O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br	409105514	KSLHJLMQNUYQNJ-QPSGOUHRSA-N	462.178	4.286	30	40	JIEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1CC(=O)Nc1cccc(F)c1	409352939	XQABIFXSERJKBH-UHFFFAOYSA-N	469.476	4.025	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	409353336	JFXZKEGPNSKDNI-UHFFFAOYSA-N	483.550	4.389	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C	409361332	RXGYSGGHIVNRMG-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9235858	KQNWHSKEMIEZMO-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	9374863	MFAXUJJYDKAJMF-HSZRJFAPSA-N	469.534	4.106	30	40	JIEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc5c(c4)OCO5)ccc3C2=O)c1OC	9510725	POYMHUVGACFHBX-RMORIDSASA-N	475.453	4.066	30	40	JIEB	
CCN(CC)c1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)Nc1ccccc1OC	9632843	YFDMBVVAEHNTES-UHFFFAOYSA-N	478.574	4.466	30	40	JIEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1	9659349	PBTFHQNNHSBPRF-ZMOGYAJESA-N	480.428	4.380	30	40	JIEB	
C=CCN(C(=O)CN(C)CC(=O)NC(C)(C)C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	12787156	QFAGIXQJDJDJHH-UHFFFAOYSA-N	469.438	4.482	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)nnc1-c1ccncc1	14123769	XWYXKRIEHWKKFK-UHFFFAOYSA-N	498.612	4.495	30	40	JIEB	
COc1cc(/C=N/c2nc3cc(Br)c(Br)cc3n2C)c(O)c([N+](=O)[O-])c1	16363845	YLQGHNJVXGUJMX-FBCYGCLPSA-N	484.104	4.471	30	40	JIEB	
CCOc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC	17835881	QTVGFBPIQYDGOR-HYARGMPZSA-N	466.319	4.286	30	40	JIEB	
Cc1ccccc1S(=O)(=O)/N=C(\Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1	17967257	BHTBOYKIYVRDOA-UHFFFAOYSA-N	460.559	4.040	30	40	JIEB	
CCOC(=O)c1ccc(N/C=C2/C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1	20131987	OUFXLRMRRGDBSC-KQWNVCNZSA-N	462.527	4.350	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1	20188892	DRIFINPPLLHONK-NRFANRHFSA-N	487.394	4.378	30	40	JIEB	
COCc1nc2ccccc2c(C)c1C(=O)OCc1nc2sc3c(c2c(=O)n1CC#N)CCCC3	22417958	SSBXCYBBOSIPEF-UHFFFAOYSA-N	488.569	4.220	30	40	JIEB	
C=CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1)c1nc2c(s1)CCCC2	22692589	AKQKOUVKJBUDES-INIZCTEOSA-N	465.666	4.012	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1[C@H](C)Oc1ccccc1	36631397	SIBYTAFEAGQFNF-INIZCTEOSA-N	454.552	4.352	30	40	JIEB	
O=C(O)c1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	73353182	OKAMKKGFQCXYOT-UHFFFAOYSA-N	480.205	4.475	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1	95948600	PTOGGGDYPKYUJN-OAQYLSRUSA-N	451.548	4.400	30	40	JIEB	
CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974127	JACKNMHRUQWRTC-CBFHDUEPSA-N	457.396	4.192	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316605	DSEPIOBYELRKPI-WHFQQUSYSA-N	479.023	4.144	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702406	BYZJYDWDJNIAEO-HSZRJFAPSA-N	469.534	4.193	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OC	408863928	RDQJQKQNYHPTHH-ODLFYWEKSA-N	460.939	4.491	30	40	JIEB	
C=C[C@H](C)N1C(=O)S/C(=C\c2cc(Br)c(I)o2)C1=O	408952238	LQAXWAJWMOGUPK-OHGWLYEESA-N	454.083	4.258	30	40	JIEB	
CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409214186	WSSQLFBWQWVTSJ-JDEZVFOISA-N	499.427	4.489	30	40	JIEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)c(OCC#N)c(OC)c3)C2=O)s1	409336939	QZBAYSCCVCNHTN-YWOMYESRSA-N	479.381	4.192	30	40	JIEB	
CCOC(=O)COc1ccccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O	1531277913	FKGWEMNHQSQTRN-VSRRSJTHSA-N	486.366	4.497	30	40	JIEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2254074	ABUNKWFOQGDCCL-MUFRIFMGSA-N	474.565	4.376	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	8791041	ZUVFLFLCXSNTLA-HMLFGDRSSA-N	460.014	4.150	30	40	JIEB	biogenic
COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccco1	9455567	WEHPKEGKRZLALM-CDILPITASA-N	482.492	4.139	30	40	JIEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	11907327	DCAHHKIMAPPEGZ-TXLMMCQASA-N	450.969	4.062	30	40	JIEB	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccccn4)nc3c21	13575511	XLQTVFYVUZDPRM-FQEVSTJZSA-N	453.502	4.362	30	40	JIEB	
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1	15307497	KTJIBPMMDKGEQT-QFIPXVFZSA-N	495.601	4.169	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934757	SIVLMIXGEBXGEV-CJAUYULYSA-N	487.556	4.274	30	40	JIEB	
CC/N=C1\S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1CC	100249010	UHNOEAWYEDYUCB-LNUOCBTKSA-N	481.153	4.071	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	101287061	DZCJFLANGLRCPD-NPJIAGGLSA-N	486.524	4.286	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1	223701936	BTZGXHYSDLEPQT-CYBMUJFWSA-N	481.452	4.306	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O	409129269	KQVILECLIHFLKR-WOJGMQOQSA-N	456.882	4.095	30	40	JIEB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC	409174949	WLCGOVNGUWNDEX-GIJQJNRQSA-N	472.906	4.009	30	40	JIEB	
NC(=O)COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1	409286131	YTFUAVUPWIEGEV-UHFFFAOYSA-N	472.888	4.209	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1	409299701	RTRXGVVQXVUQLN-UHFFFAOYSA-N	465.145	4.375	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	409407980	WJAVNHKAYUPCAL-SNHGZMDHSA-N	496.317	4.077	30	40	JIEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc2c1OCO2	1531101631	PRKQJCQKWZTSLT-RMORIDSASA-N	458.312	4.076	30	40	JIEB	
C/C(NC(=O)c1ccc(C(=O)N/C(C)=C2\C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1)=C1/C(=O)C[C@H]2[C@@H]1C2(C)C	1613976249	PMLGGWDNKDLHNU-JHZHRVOTSA-N	460.574	4.184	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1O	1169907	KNUSMYZJNDLIJU-DHDCSXOGSA-N	461.301	4.493	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1	1438607	FIMVJNWABSZERI-GKVSMKOHSA-N	463.530	4.247	30	40	JIEB	
O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(Br)cc1	1850857	HNWQHUKOOMXDRX-UHFFFAOYSA-N	474.292	4.360	30	40	JIEB	
CCCn1nc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2c1=O	3449479	ZKZGLYOGUFBNSD-UHFFFAOYSA-N	462.560	4.074	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)ns2)nc2sc3c(c2c1=O)CCC3	3672714	YJTGSFVVNMLWGT-UHFFFAOYSA-N	481.628	4.382	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1	9011802	TYDFOFGOROVGPJ-QFIPXVFZSA-N	475.432	4.475	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	9176624	YJCGXSOOBAFRDK-DEOSSOPVSA-N	462.590	4.203	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	9333959	YPYXUTXTUCUIAI-DEOSSOPVSA-N	495.576	4.468	30	40	JIEB	
C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)NC1(C#N)CCCCC1	9509356	GOWCRJUEQSHXNM-HNNXBMFYSA-N	468.529	4.487	30	40	JIEB	
O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)/C=C/c2ccco2)cc1	13575185	JLIXGWDUNMJVLB-ZHACJKMWSA-N	476.441	4.229	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	14134200	QCCJBBIPFQWWNV-ZDUSSCGKSA-N	482.437	4.413	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)cc1OC	32984483	VVDBEBHBSSGFPJ-UHFFFAOYSA-N	479.510	4.125	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)ccc1Cl	100181895	YSGBUGGZJUTBAQ-URPYNBSRSA-N	452.894	4.308	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1	100973057	SYZVALOHWVYMHB-GOTSBPSXSA-N	493.610	4.471	30	40	JIEB	
C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/C)N(C)C)cc3)cc2)cc1)N(C)C	104388207	JHEQNWBPSSIVPP-IDDWGTJGSA-N	484.604	4.067	30	40	JIEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223175367	FGKZMBLZGYFUHD-RUZDIDTESA-N	490.575	4.328	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)SC1=S	408573191	IXKKHSVLSDXWFM-MOSHPQCFSA-N	470.572	4.109	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC(C)C	409410128	ZFCKPIUTWCJZGA-GVAFMPQTSA-N	481.774	4.429	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)O)c1	1531304743	YEIYFQZRHOWMBU-NISMRDLLSA-N	472.339	4.407	30	40	JIEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C(C)C)cc2)c(=O)n1-c1ccccc1	2231523	MZFUYEAYDQPDAL-QVPYDZMSSA-N	495.604	4.173	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(OC)c1	4762291	BGUJGTXHPFOPOP-PKAUSPCKSA-N	497.588	4.193	30	40	JIEB	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9379890	CGWVPWFRPPZZNC-OAQYLSRUSA-N	475.413	4.295	30	40	JIEB	
COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)c1OC	9481473	VHJLIFQSEONTQZ-XKZIYDEJSA-N	452.484	4.396	30	40	JIEB	
C=CCc1ccccc1OC[C@@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1	9781793	XNVACWCCVJPZOD-DEOSSOPVSA-N	484.596	4.316	30	40	JIEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2ccc(C#N)cc2)c1	9914092	IFCBXWNHMYHFMK-UHFFFAOYSA-N	484.961	4.268	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1	9993468	LKCOLLWZSDNVNP-PMOQBDJRSA-N	495.597	4.471	30	40	JIEB	
O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(COS(=O)(=O)c2ccc(F)cc2)CC1	12957874	GHILIWJEKQWZIK-UHFFFAOYSA-N	464.317	4.482	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1cccnc1	13127948	MHVQEKDHOJUHEM-HSZRJFAPSA-N	479.606	4.293	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCCC3)n2)cc1	14921286	VXHCQAKYROUIAX-LPYMAVHISA-N	483.330	4.332	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	15920259	WXENKGMZTIWAMT-QFIPXVFZSA-N	494.525	4.495	30	40	JIEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)c2cc(OC)ccc21	28182851	QOBKQFOEWKCZKT-QFEZKATASA-N	480.561	4.086	30	40	JIEB	
O=C(NC(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F)c1ccco1	33353689	NUEOALBQHDAZCP-LURJTMIESA-N	499.204	4.083	30	40	JIEB	
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc([N+](=O)[O-])ccc1Cl	98085961	NPYNMURWVMGRQQ-HNNXBMFYSA-N	450.838	4.118	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294303	TWIZTOUVGOAWQD-NKHPTUSLSA-N	499.567	4.283	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1	102713888	HIRXXPSPOSZBFH-IUKMQXEJSA-N	472.541	4.427	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102882519	ZNMSRWCHZKKNGE-ZHHPLPSFSA-N	495.963	4.456	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102929591	UOEPYHYRILONLA-SBXHHDGASA-N	486.524	4.277	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	409140292	DJCYFVGKTJQAJR-UDWIEESQSA-N	498.513	4.422	30	40	JIEB	
C[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O	409300324	YKAGFQXUWHJDFK-KRWDZBQOSA-N	462.550	4.244	30	40	JIEB	
Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1	1531384940	OPVYFMIAXSYEFS-KBVAKVRCSA-N	491.551	4.217	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	863435	VBJYHGXLGWSMBG-FYSMJZIKSA-N	451.494	4.378	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	9019151	FDQKHFUWLCZSTR-DEOSSOPVSA-N	483.561	4.272	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	9068281	AIZPSDIHIZWTNV-XMMPIXPASA-N	482.577	4.021	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)o1	9246405	LARJRFNQBGOLOJ-CJAUYULYSA-N	451.519	4.148	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	9313263	TWOLNUBFPUREAF-CQAGSAPUSA-N	459.502	4.261	30	40	JIEB	
C/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1/N=C(\C)c1ccc2c(c1)OCO2	9492943	CIELNBKFFUHOKL-GVFFLXGOSA-N	493.372	4.405	30	40	JIEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1	11126907	YFKREFIMQNPJMC-UHFFFAOYSA-N	457.621	4.237	30	40	JIEB	
COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(OC)cc1	12621236	JZUVQWBTLUJFCE-OKSAISPNSA-N	455.580	4.307	30	40	JIEB	
C=CCSc1ccccc1NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	12990444	YHLGPOPLLSDBCP-UHFFFAOYSA-N	462.501	4.276	30	40	JIEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2sc(C)c(C)c2c1=O	13149559	SQPJNEUNTIFNCH-UHFFFAOYSA-N	468.604	4.117	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1	19898569	NGFNQNJAGHWJNA-NSYGIPOTSA-N	483.586	4.317	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639338	MCLXTVIVOGWBGK-YZSZHRGGSA-N	479.849	4.140	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33658361	MDBHUSDIFFVFSQ-LJQANCHMSA-N	493.633	4.240	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1	35288621	ZAGDNADIANRPAC-UHFFFAOYSA-N	451.504	4.031	30	40	JIEB	
N#Cc1ccc(NC(=O)CNc2cc(Cl)ccc2C(=O)N2CCCC[C@H]2CCO)cc1Cl	40088512	PNGSHQREWJRDPQ-SFHVURJKSA-N	475.376	4.293	30	40	JIEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)c2ccccc2C1=O	100518918	YAPDISAETYQYKP-PVPASAESSA-N	471.469	4.116	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	102534787	RPARSKCLAMWJQV-YDJIHCHBSA-N	455.624	4.431	30	40	JIEB	
CN(C[C@@H](O)COc1cccc2ccccc12)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	105376018	NZWFCXYFICLASO-KBWOMFKXSA-N	479.617	4.038	30	40	JIEB	biogenic
CSCC[C@@H](NC(=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(=O)O	118934127	ANTSSEGIZVIIFB-PESDCFIISA-N	492.682	4.005	30	40	JIEB	
C=CCSc1nnc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1	225522103	JOOPDLDTUZUEHM-UHFFFAOYSA-N	480.559	4.020	30	40	JIEB	
C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1	408680307	QUDQRFUTTYJETL-UHFFFAOYSA-N	460.530	4.493	30	40	JIEB	
COC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br	408963079	MHTUCLFVHNYWBQ-LICLKQGHSA-N	461.337	4.201	30	40	JIEB	
Cc1nn(-c2ccccc2)c(O)c1/C=N/n1c(COc2ccccc2)nc2ccccc2c1=O	2368259	VJSGVLHTZSUIPJ-JVWAILMASA-N	451.486	4.057	30	40	JIEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1ccc(C)c(C)c1	4207648	JZUITHZGGFSVMJ-FSJBWODESA-N	466.401	4.090	30	40	JIEB	
O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21	8921118	XDSXBFMMGHXXGD-HBRDYDSTSA-N	466.331	4.492	30	40	JIEB	
CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)NC1=O	9090622	OOIGOEHJEQLVCA-PPAWOMOGSA-N	472.375	4.093	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2c(C(=O)OCC)oc3ccccc23)cc1	9434038	KVGMCIHAYQLDKK-UHFFFAOYSA-N	468.531	4.225	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11851644	DYGPGHKLAIUGLX-JJXNMMKVSA-N	486.402	4.031	30	40	JIEB	
C=C(CBr)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	13424782	JCDJNDXINBCOAP-ZLGUVYLKSA-N	473.319	4.078	30	40	JIEB	biogenic,in-vitro
C=CCNc1nn(CC(=O)Nc2cc(C)ccc2OC)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1	23125513	CARFQAUNRSNCFP-UHFFFAOYSA-N	493.955	4.389	30	40	JIEB	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	33693519	XCWBXZVGTMUFMX-LPTHGSFESA-N	490.695	4.309	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1	102804894	GIENISXSDMIPLA-LFVOPCPISA-N	450.318	4.379	30	40	JIEB	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N\O	102942071	WPRRKHZUQPPHGI-HYGVVEGASA-N	461.088	4.259	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4)cc3)c2C)C(=O)NC1=S	408903351	RJMQQVYOIGEHFA-LFVJCYFKSA-N	471.582	4.486	30	40	JIEB	
COCc1ccc(CNC(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)cc1	585294596	SEILMUBCVIPPQB-OAQYLSRUSA-N	462.579	4.019	30	40	JIEB	
CCCCn1/c(=N\C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	2430128	IJFIPAYPBVFCEG-VDGLCZCTSA-N	471.948	4.424	30	40	JIEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)Nc1ccc(Cl)cc1	3280929	QDKSLQYRAHTVRM-UHFFFAOYSA-N	460.346	4.366	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C	9174331	JBVPSGGGIFGOKU-KRWDZBQOSA-N	484.555	4.481	30	40	JIEB	
CCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C#N)cc3)c2=O)CC1	9725779	ZKJRBLLBDIHWKW-UHFFFAOYSA-N	492.645	4.257	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1F	33392928	MPQPMABYZGPNGV-INIZCTEOSA-N	467.570	4.387	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2cccc(NC(C)=O)c2)c([N+](=O)[O-])c1	96398879	QQXXVMQRFVKUDG-MYYYXRDXSA-N	497.533	4.199	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1C	102532485	CNLOYBMAHYKVMV-SBXHHDGASA-N	498.645	4.379	30	40	JIEB	
CC(C)(C)C1=NN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	408563953	SQJBAOJRPOEWEO-OAHLLOKOSA-N	489.344	4.130	30	40	JIEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O	409299081	QROFMTOXGIQWBK-UHFFFAOYSA-N	486.440	4.323	30	40	JIEB	
O=C(O)c1cccc(COc2ccc3ccccc3c2C=Nn2c(O)nc3ccccc3c2=O)c1	409350911	WGOZWXYWWVNRFB-UHFFFAOYSA-N	465.465	4.415	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	1528828556	VYNUMGFSKXBGOR-QQLGTECLSA-N	462.933	4.315	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)O)c2ccccc12	1531230337	TYOFDRISTKALIF-BRJLIKDPSA-N	481.350	4.423	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)cc1	1531236440	VVISWEKDRGMIQZ-AFUMVMLFSA-N	486.366	4.326	30	40	JIEB	
COc1cc(S(=O)(=O)N2CCCCC2)ccc1/N=C/c1cc(Br)ccc1O	3233616	GIDUUYXDNNGEDL-FYJGNVAPSA-N	453.358	4.089	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O	4067392	ZFCYPIURPZMDKP-RUZDIDTESA-N	463.530	4.381	30	40	JIEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2	5941947	NXRFUMQJFJBCLX-UHFFFAOYSA-N	482.543	4.378	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)c(OC)c1OC	8990293	UAHWIDMFLIMCCD-UUYOSTAYSA-N	460.486	4.076	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	9411372	NRFZIXBMQZMEHV-QHCPKHFHSA-N	469.534	4.106	30	40	JIEB	
N#Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1	9641405	PSVBMPPDRRKQOY-UHFFFAOYSA-N	495.988	4.080	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	15920301	JYEMTKHQNHDTQO-DEOSSOPVSA-N	493.512	4.222	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cc(OC)ccc1OC	20149754	GENRPQLVEMXWHS-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1	20393425	FIWFUTNOMGKOPP-AVRWGWEMSA-N	478.589	4.329	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20441168	JAMAGIFMRCKERB-SANMLTNESA-N	492.616	4.194	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1	27333836	UJKOVVQDWXSXNW-DEOSSOPVSA-N	479.602	4.228	30	40	JIEB	
COc1cc(/C=C2/C(=O)N(c3ccc(Br)c(C)c3)C(=O)N=C2O)ccc1OCC#N	59861114	QFZLVGLGMUTYCV-XNTDXEJSSA-N	470.279	4.175	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1	102615819	NXQTZJQAEDZLRZ-NXLSWJSLSA-N	475.497	4.347	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C	409359194	WOFXUGLNNCMOKH-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
CN(CCOc1ccccc1)C(=O)c1csc(Nc2cccc([C@H]3CCCN3CC#N)n2)n1	585295072	ZBGDQOQNOBLBJH-OAQYLSRUSA-N	462.579	4.093	30	40	JIEB	
N#Cc1ccccc1Oc1ccc(NC(=O)N[C@H]2CCCN(C(=O)N3CCCC3)C2)cc1F	1623159511	ALEGQITUFOQTEN-IBGZPJMESA-N	451.502	4.291	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Br)cc2)cc1	1464712	NGERRQFGYVGFIG-KRWDZBQOSA-N	486.347	4.401	30	40	JIEB	
CCN/C(=N\C)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)NCC)cc3)cc2)cc1	1687826	YIWSINVHGJJSKR-UHFFFAOYSA-N	484.604	4.163	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccccc1	8399437	FYZXFICVJUAJRG-DEDYPNTBSA-N	453.516	4.212	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	9244295	VHRPXXGWNHGVQX-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
O=C(C1=C2SC=C(c3ccc(Cl)cc3)N2CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1	9282892	KXKLMGVKAAEFMK-UHFFFAOYSA-N	489.018	4.206	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1	11197373	FKJCWLFCBYKJRJ-UHFFFAOYSA-N	453.999	4.225	30	40	JIEB	
Oc1c(Br)cc(/C=N/N=C(\S)NCc2ccccc2)c(O)c1Br	11903715	GNMWTBRERIRFAT-UFWORHAWSA-N	459.163	4.032	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2ccccc2)nn1-c1ccccc1	13149647	CMWUAFPODWZMDT-UHFFFAOYSA-N	485.569	4.262	30	40	JIEB	
C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(S(=O)(=O)/N=C5/CCCN5)c4)cc3c2C1	15887215	VTFHFLUFNBZFAL-HNNXBMFYSA-N	450.564	4.016	30	40	JIEB	
COc1ccc(CCN/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1OC	20558848	NKSDINKBAYEOOR-YZSQISJMSA-N	492.597	4.219	30	40	JIEB	
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccco1	21722543	BOKTYJGVJZPBKK-AREMUKBSSA-N	459.502	4.476	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C[C@@H](c3ccccc3)Oc3ccccc32)nc1	33045811	TWPUTLBPPANWLP-CTHAODRQSA-N	450.564	4.452	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	34694601	VLFMBTIKYBNOIK-JOCHJYFZSA-N	478.457	4.026	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	101287810	LLIOAXWWSJNDGW-SBXHHDGASA-N	496.991	4.049	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	102169856	MUSXEZTXVZEYJE-NXLSWJSLSA-N	499.007	4.129	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)c1	102717498	WDYVLRILRJRJCW-WOOAAIBNSA-N	469.291	4.380	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C	102882251	YYCUMNCOMXOPHQ-COUQNMRISA-N	495.620	4.089	30	40	JIEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	218674362	XMAQFZATAKFZKZ-BBTUJRGHSA-N	470.374	4.396	30	40	JIEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\SC(=Nc2cccc(Br)c2)NC1=O	408741171	KLEDKABQDPVWKV-APSNUPSMSA-N	464.297	4.266	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OC)c1OC	409016906	LOMJBFVWEATPEX-HMMYKYKNSA-N	450.560	4.386	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O	409053405	CINHASSTJWBVTE-NVMNQCDNSA-N	471.918	4.239	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1	409279971	JDQJLPAEUISMCD-CYBMUJFWSA-N	458.312	4.017	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	2276041	STOSDBOZZICEBA-NRFANRHFSA-N	461.514	4.144	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl	8921615	BAXHHZLVMXAEMZ-MOBKVPTQSA-N	456.970	4.455	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1OC	9046433	OIYQIDHYKRSKJL-MRJHHRETSA-N	472.969	4.121	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1	9411182	JWRWEFRDXJBYPD-CZNAVJSXSA-N	485.584	4.424	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)/N=C(/Nc2ccc3c(c2)OCCO3)c2ccccc2)ccc1Cl	9439465	DXKXOFALCSTSCT-UHFFFAOYSA-N	473.894	4.267	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)s1	9541727	BUYBRCKGSKNPEL-WYRIXSBYSA-N	451.479	4.092	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1Br	10060006	OUVJTGTZYZRKCZ-UDWIEESQSA-N	474.314	4.361	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(F)cc1	12417101	BORUWPQZLXNLGC-VGLIXDPASA-N	483.306	4.020	30	40	JIEB	
CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2	13568597	HEXWDMBELXCYQJ-CRAIPNDOSA-N	451.519	4.115	30	40	JIEB	
CCOc1cc(C=NNc2nncn2/N=C\c2cc(Cl)c(O)c(OCC)c2)cc(Cl)c1O	16688262	MUSHUPIXJZKQJX-ICTOUOFESA-N	479.324	4.122	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1	19938445	YMXHMUCKUKHMIO-IQGLISFBSA-N	478.589	4.329	30	40	JIEB	
CC(C)Cc1nc(N2CCN(C(=S)NC3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20814640	JVWCUIOPSYWSJU-UHFFFAOYSA-N	469.699	4.332	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102374102	NGLXWMLJAYJIBC-JBCNATCCSA-N	487.394	4.220	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1	102875678	CYTHJYXFWQQXBU-IIHDFJPDSA-N	470.525	4.426	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	103143834	ALTKEMYHGQEXDS-MOBKVPTQSA-N	468.506	4.150	30	40	JIEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)s1	225808890	OGOMZDIOLKYMNV-UHFFFAOYSA-N	484.694	4.355	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC	408571064	NEZNJSRYSIBVBD-QFIPXVFZSA-N	452.536	4.323	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1OC	409145167	MUNFWJOQPJORQW-SVRLOUJDSA-N	452.510	4.320	30	40	JIEB	
Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	409193938	IHBKICJSXBLDME-UNOMPAQXSA-N	462.575	4.311	30	40	JIEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1C	409207568	XUZPLNCNCUXORQ-DAXSKMNVSA-N	450.838	4.151	30	40	JIEB	
CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)CN(C)[C@@]21C(=O)Nc2ccc(F)cc21	585145650	PBEOIMSKLQGCPF-IKJXEVDVSA-N	493.629	4.410	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c2c(c1)OCO2	1531269668	BJLXWKBXVBACFV-FOKLQQMPSA-N	458.312	4.121	30	40	JIEB	
C#CCOc1c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cccc1OC	1531336994	HGMNBNYRTDVVOH-ZVHZXABRSA-N	454.324	4.014	30	40	JIEB	
C/C(NC(=O)c1ccc(C(=O)N/C(C)=C2\C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1)=C1/C(=O)C[C@@H]2[C@@H]1C2(C)C	1613976250	PMLGGWDNKDLHNU-KJOLCUAQSA-N	460.574	4.184	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3c4ccccc4-c4ccccc43)NC2=O)cc1	1454358	OEHPCUUEKOTYLB-QFIPXVFZSA-N	498.564	4.213	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccccc2OCC(=O)O)C1=O	2155380	BNRGYZKBNZTIQH-UYRXBGFRSA-N	469.515	4.092	30	40	JIEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc21	2249586	LTEZILKHHVXWPY-OCSSWDANSA-N	464.529	4.030	30	40	JIEB	
Cc1c(C(=O)COC(=O)COc2ccc(C#N)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1	3334305	NGFJTJANCRFJBV-UHFFFAOYSA-N	470.456	4.294	30	40	JIEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1	8871167	WOPTUOSZAMLAGA-DEOSSOPVSA-N	487.560	4.134	30	40	JIEB	
Cc1ccc(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c(C)c1	9208700	ZTFZRJWYOJUTOE-IBGZPJMESA-N	464.595	4.084	30	40	JIEB	
CCCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9210113	AACHCUKCYMCKPE-CTIKKCDNSA-N	451.530	4.160	30	40	JIEB	
Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c(C)n1-c1ccc2c(c1)CCC2	9468697	CXMAVHFBUYRUEF-MUUNZHRXSA-N	466.541	4.104	30	40	JIEB	
COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	12659950	KPENQEGMJOQQBO-AJWCOZILSA-N	493.532	4.273	30	40	JIEB	
CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O	13095244	GXNGXOHQYFAALL-HSZRJFAPSA-N	470.982	4.338	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC	15920270	YVIUUMHLVZEYKS-JOCHJYFZSA-N	494.525	4.495	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	33777184	FONXOOKAIPWHAR-BGXPRYDISA-N	455.551	4.040	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1OC	102931289	NCQYANHGMAGNIU-HOGKFDNTSA-N	464.905	4.374	30	40	JIEB	
N#C[C@]1(C(N)=O)[C@H](c2ccncc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	103029666	HGRMLWFJJBKCES-ICLZECGLSA-N	472.907	4.120	30	40	JIEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21	408609260	QRQHKXHPVUFGRP-UHFFFAOYSA-N	465.724	4.226	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O	408901086	VJHRUKXXUSYHHR-RGEXLXHISA-N	485.334	4.469	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1	1434630	FDFIKHYBJZTUDX-JTSKRJEESA-N	451.544	4.459	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1	2076511	CTPOSWLLBWOFEX-FQWPPLDYSA-N	495.000	4.017	30	40	JIEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1	2417435	SDQPALBFMHCFPH-RWPZCVJISA-N	454.534	4.121	30	40	JIEB	
Oc1cc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1Br	8872325	HBFDRJRPZMGHOR-YDZHTSKRSA-N	484.358	4.225	30	40	JIEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Br)cc1	8921277	BIEQPKMMGCYQAQ-ZVBGSRNCSA-N	487.217	4.356	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)c(O)c(Br)c2)c1C#N	9144457	ZONWXMJRDOQLST-IFRROFPPSA-N	454.122	4.085	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9240842	OKXWQCNYWLPBEU-IUKMQXEJSA-N	496.604	4.255	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	9339581	UBOYUSYZXXFCBU-KRWDZBQOSA-N	497.460	4.068	30	40	JIEB	
O=c1[nH]c2ccc(N/C(=N\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3Cl)cc2[nH]1	9493979	OJFGSUSYRNLWEZ-UHFFFAOYSA-N	461.330	4.411	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3c4ccccc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1	12657602	XMLLZWNUUCKRSG-SUZWILKISA-N	463.603	4.276	30	40	JIEB	biogenic
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc(Cl)cc1	16214610	XOYMYKYLIUQSAX-BWKGGSEQSA-N	450.922	4.459	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1	16741625	FQOVJYUQCSLRQW-BXKMTCNYSA-N	462.590	4.447	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Br)c3)oc12	20219887	QDASANCLHYCWRN-HXUWFJFHSA-N	499.361	4.344	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)CC2)cc1	24573746	SVLONPBZJVPRIQ-UHFFFAOYSA-N	494.624	4.242	30	40	JIEB	
COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)N3CCN(C)CC3)c2C#N)cc1	28615346	VZXFVZHWFQJALL-UHFFFAOYSA-N	464.616	4.223	30	40	JIEB	
COc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)c(Br)cc1OCC#N	59136148	BRMDKVIVVJWOOM-XYOKQWHBSA-N	490.310	4.171	30	40	JIEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl	409075123	UUEPEKHRBDBEHQ-UHFFFAOYSA-N	477.369	4.224	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Br)cc1	409356386	NERUBGMQARYBIT-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
CN(C)C=Nc1ccc(-n2nc(Br)c(Br)c2Br)cc1	575318862	ONJAZRXGWHQLFN-UHFFFAOYSA-N	450.960	4.381	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	623199	LLIBYVWJHVWPSG-VJBMBRPKSA-N	495.959	4.282	30	40	JIEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Br	2077225	PDABMDSTGADBMD-RGVLZGJSSA-N	488.201	4.397	30	40	JIEB	
Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	2156561	ZLHPOOFSCIDCMV-NDENLUEZSA-N	461.499	4.382	30	40	JIEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1C	8835003	NQPBPALZHASOMW-OAQYLSRUSA-N	479.920	4.245	30	40	JIEB	
Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c(C)n1-c1ccc2c(c1)CCC2	9468698	CXMAVHFBUYRUEF-NDEPHWFRSA-N	466.541	4.104	30	40	JIEB	
COc1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2cc([N+](=O)[O-])ccc21	9662870	QCDWODWWWODGBV-QFIPXVFZSA-N	453.524	4.089	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1	15880048	HXAOBLAGCFZBGP-PUAOIOHZSA-N	486.524	4.201	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC	15910892	RZBPRVDVZTURSV-UHFFFAOYSA-N	483.550	4.253	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20280653	ZPJSXQBQOZLPBV-NRFANRHFSA-N	458.580	4.076	30	40	JIEB	
C/C(=C\c1csc(C)n1)[C@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	44963251	HESCAJZNRMSMJG-QBLPPHCPSA-N	493.666	4.087	30	40	JIEB	in-vitro
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100974205	FEEZIDCHGWTBLJ-RDHMHZQQSA-N	455.605	4.162	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC	102558499	PDILVYXZBCURLS-VSUDMRMVSA-N	467.562	4.184	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	102865341	ARUYIKKIYHHZKI-ONDFOOFZSA-N	478.589	4.172	30	40	JIEB	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102891510	WJKBVKRUQIQBFD-NPJIAGGLSA-N	495.572	4.485	30	40	JIEB	
COc1cc(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OC	409030650	HEXJKXPEVVULLD-IGCPIRJNSA-N	474.114	4.022	30	40	JIEB	
Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(S(N)(=O)=O)cc1	409091994	WUEWGLZWTANLGM-OPEKNORGSA-N	481.456	4.115	30	40	JIEB	
Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)cc1	1274077	PHGKUHHAXSEGKL-UVHMKAGCSA-N	452.474	4.021	30	40	JIEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(OCC)c2)c2nc3ccccc3nc12	8836184	XFINPOCMVRTSKU-RWPZCVJISA-N	460.538	4.073	30	40	JIEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1	8892772	YTVAFKLOWUWBNM-NRFANRHFSA-N	466.969	4.135	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1ccco1	9834442	CILIRKCEEZRROB-UHFFFAOYSA-N	450.524	4.220	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2OC)c([N+](=O)[O-])c1	12563685	OVSUKOREAYESAA-HZHRSRAPSA-N	470.507	4.249	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(C)o2)c1	12905086	RMSWOFCSKLEHTO-UHFFFAOYSA-N	454.548	4.250	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc2c1=O	13109320	UYDDRXNIXRQRLV-HXUWFJFHSA-N	498.004	4.463	30	40	JIEB	
CCCCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1	13133277	WTXIOUFQKMHTAM-VULFUBBASA-N	456.612	4.236	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1cccs1	14606533	HWQTVFGFCZEEEV-DEOSSOPVSA-N	451.592	4.223	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(N(C)C)cc1	19805441	ISQQVXZORYPPCJ-JOCHJYFZSA-N	455.986	4.326	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1	19938442	YMXHMUCKUKHMIO-BVZFJXPGSA-N	478.589	4.329	30	40	JIEB	
CC1=C[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1	30881816	PZVJHYYYZWCUNY-GNKBHMEESA-N	494.661	4.135	30	40	JIEB	biogenic,in-vitro
C[C@@H]1CC[C@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	61997614	LSDFDNALGJDQTF-MVYMRUIUSA-N	478.555	4.353	30	40	JIEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)cc1	102491697	RAFRZFZIBWSZKH-UQRBFNKGSA-N	462.590	4.472	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)c1	102865258	AHRPWBIPHALMSN-MOBKVPTQSA-N	481.936	4.066	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1	102866836	TWLJAFXDTAYUOL-IUKMQXEJSA-N	494.588	4.010	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1	102878699	ZCEMTALXXIQZAT-WOOAAIBNSA-N	450.318	4.379	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1	102880262	DTJLQBVXGHDZDW-IAMBOQNYSA-N	475.936	4.005	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)C[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccccc2)cc1	251292880	XJTZYILOGRLMRX-RODFUHQJSA-N	491.613	4.213	30	40	JIEB	
CCOc1cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408563835	BBHYHVVRHRJGFH-NNTPKUOVSA-N	498.539	4.104	30	40	JIEB	
CC(C)OC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408619214	GXFPLFGBNHBDOI-UDXLVXBTSA-N	465.505	4.002	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1OC	408894874	SBBVJGUGSMAQEU-QNGOZBTKSA-N	493.556	4.193	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2cccc(F)c2)C1=O	409078628	IXQZQQIDVJLZIQ-UYRXBGFRSA-N	455.507	4.362	30	40	JIEB	
C=CCOc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409352472	CPHTVWHXMGNWJS-UHFFFAOYSA-N	478.730	4.364	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OCC)c1OC	1416574	XKUKPGFJNFPTDP-XMHGGMMESA-N	454.573	4.369	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O	2727206	JDAIQDXRMSUUME-GYCJOSAFSA-N	491.565	4.406	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	3639494	FHDYFCJHQSUNMS-UPCLLVRISA-N	453.560	4.308	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1	4787005	IGVPHLJCKRIXCL-AECOYVPUSA-N	467.562	4.184	30	40	JIEB	
C=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc21	9057952	MEYFYFXDJFABGL-UHFFFAOYSA-N	455.609	4.135	30	40	JIEB	
C=CCOc1ccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1	9130295	ULOGYMUBBHBWSC-UFHPHHKVSA-N	484.508	4.350	30	40	JIEB	
N#Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1	9491728	SQSDMFZGMUSFFL-UHFFFAOYSA-N	496.976	4.101	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)CC2)cc1	10453041	YQGHBYCIBFEQCG-UHFFFAOYSA-N	490.368	4.272	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2c(C)c(C(=O)c3ccc(F)cc3)n3ccccc23)cc1[N+](=O)[O-]	12312159	OUZXKKMWAGFVMC-VULFUBBASA-N	494.504	4.147	30	40	JIEB	
COc1ccc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1	13306563	NUGOVANXQBFUDE-GFMRDNFCSA-N	469.282	4.343	30	40	JIEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	14091849	SDRAFMRVAOFTQT-UHFFFAOYSA-N	458.971	4.456	30	40	JIEB	
C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2N=C(c3ccccc3)O[C@@H]21	39339236	IGDWUWXIYTUDBF-NOTUOJBMSA-N	452.510	4.278	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102009897	LSHYOYLYXFGSJF-RBQRDFNRSA-N	455.551	4.040	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1Cl	102540713	JUSHARJNKKWRSH-MRJHHRETSA-N	469.900	4.196	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)c1	102864170	OZAZVNMCJZZKEV-MRJHHRETSA-N	496.361	4.166	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1	102877519	LDMMUZNQRCQRPF-UYAGBXLBSA-N	472.335	4.058	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102881694	MZGNTDBPBRWXSF-YDJIHCHBSA-N	466.515	4.185	30	40	JIEB	
Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCCCN21	104750682	BKALDGJIXHAZES-VWNXMTODSA-N	466.994	4.485	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F	106116527	VBCUSSDJOKNKDR-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
CC(C)Oc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O	409160528	QYORSUXSJKXDPX-HNEFAFEWSA-N	465.575	4.180	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409221642	UDCKOEUGUZCWLA-GZTJUZNOSA-N	456.358	4.485	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC#N	409283305	PCJAAZIQZDKQRN-UHFFFAOYSA-N	490.155	4.268	30	40	JIEB	
COC(=O)Cn1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21	409289553	NMJBOXGYVQTNLZ-UHFFFAOYSA-N	495.377	4.466	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1	409324604	UZSTWLSXGNQMJZ-CYBMUJFWSA-N	458.312	4.018	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	409351742	WNACZXRCAIZYBX-GOSISDBHSA-N	470.624	4.087	30	40	JIEB	
COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O	1081802629	GORXQCVCWBHXSQ-KKJJZKEWSA-N	457.438	4.270	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC	863475	WXYIVUXVHOAUKL-QUGAMOGWSA-N	493.556	4.256	30	40	JIEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCCC3	8641756	XXFZQCXRPKHWKA-UHFFFAOYSA-N	470.645	4.417	30	40	JIEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1OC	8834450	HONDFYREOJCUPU-IRFCIJBXSA-N	487.604	4.095	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl	8985860	FOYWPXFTBRFION-SBXHHDGASA-N	499.007	4.226	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9008204	SKVLALXQWDPZOA-IUKMQXEJSA-N	478.589	4.414	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9135747	WBJRKXRKMOHZDH-ZHHPLPSFSA-N	454.542	4.378	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cc(Br)ccc2N)n(C2CCCC2)c1C	11330032	BHENIQBDUNUTIO-UHFFFAOYSA-N	459.344	4.232	30	40	JIEB	
CCOC(=O)/C(=N\Nc1ccccc1Cl)C1=NC(=O)/C(=N/Nc2ccccc2Cl)S1	16682074	NZYWLYAMHAJGCT-KCBAMCFZSA-N	464.334	4.422	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1	24081120	IKJRKBOVLZZLHV-JOCHJYFZSA-N	454.954	4.353	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(O)=Nc3c(C)cc(C)cc32)cc1	38207117	JYLPGLUFPAXGMC-UHFFFAOYSA-N	495.517	4.439	30	40	JIEB	
Cc1ccccc1-n1c(=O)/c(=C\c2ccccc2Cl)s/c1=C(/C#N)C(=O)Nc1ccccc1	101068610	AAWHOTRIIZBMMK-MPFILJMLSA-N	471.969	4.003	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	101313808	QTUOXZNIUOPKMF-HUPAGYGUSA-N	499.567	4.283	30	40	JIEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1	102205965	PKQOTIAOFVPLAO-QYQHSDTDSA-N	476.510	4.154	30	40	JIEB	
CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C1=O	102286313	OCDZJQNXRCCFMG-MHZLTWQESA-N	475.545	4.072	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@@H]2[C@@H]1CC=CCC1	215863648	VEDYPZLIGYISIT-XHCCPWGMSA-N	473.621	4.369	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	408597106	VXHWZGGCZMEPKL-QGZVFWFLSA-N	495.605	4.012	30	40	JIEB	
CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)O)n[nH]1	408632592	ROPHXPCMSISESK-NDENLUEZSA-N	450.520	4.434	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	408820420	WATDDGQIZNOPNH-WOJGMQOQSA-N	468.962	4.199	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC	409066129	JZVLYTGDGGNUCV-XMHGGMMESA-N	478.932	4.454	30	40	JIEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1	409200522	MDBCANAULAHQFS-WDZFZDKYSA-N	466.291	4.134	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1	2656088	FKPSPEDKBQIPDB-UHFFFAOYSA-N	495.626	4.359	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)c3)c2C#N)C1	3621090	SFVJQNFBCQZZHQ-AWEZNQCLSA-N	495.582	4.496	30	40	JIEB	
COc1ccc2c(CCN/C(=N\C(=O)c3ccc(C)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758394	UQUGJJJVRHKGEF-UHFFFAOYSA-N	456.550	4.332	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	8838284	SGNFNWIMVAXGCF-YDJIHCHBSA-N	457.914	4.012	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	9493272	JUJZKEMKLZKXRG-UHFFFAOYSA-N	468.470	4.433	30	40	JIEB	
COc1cc2nc(CSc3cc(C)c(C#N)c4nc5ccccc5n34)[nH]c(=O)c2cc1OC	9714809	OVKAPANLOVCVRY-UHFFFAOYSA-N	457.515	4.214	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@@H]1N(O)C(=O)NC1CCCCC1	12402042	AYWZDWJOUWFZHO-RMPRMWFFSA-N	467.573	4.359	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc2ccccc2c1=O	12623674	CVHBDSASKQDFGF-UHFFFAOYSA-N	481.533	4.089	30	40	JIEB	
C=CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)nc1C	19862598	RMHZZGXXTQDLFY-UHFFFAOYSA-N	453.549	4.029	30	40	JIEB	
CCOC(=O)c1c(C)n(C)c2ccc(OCC#C[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)cc12	20112668	WWURJHOKBPRJGX-JOCHJYFZSA-N	490.556	4.012	30	40	JIEB	biogenic
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20441603	DLKIFKYVIQSLSM-VWLOTQADSA-N	496.604	4.411	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)nnc1-c1ccco1	28503469	XONSHJHCRUSXMP-GOSISDBHSA-N	454.552	4.197	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)N(c3ccccc3CC)C(=S)N=C2O)cc(OC)c1OCC(=O)OC	32106975	MYPBPHUFEDVYJS-UYRXBGFRSA-N	494.569	4.210	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(Br)c1	35333333	VAUFXAFBOLNXFB-AUEPDCJTSA-N	496.228	4.480	30	40	JIEB	
Cc1cc(N2C(=O)NC(=O)/C(=C\Nc3sc4c(c3C#N)CCCC4)C2=O)c(C)cc1Br	408533950	PQANOXQYRWACCI-XNTDXEJSSA-N	499.390	4.457	30	40	JIEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1O	409279467	HSHCPCYHAMVHTE-UHFFFAOYSA-N	495.171	4.470	30	40	JIEB	
C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409358914	HSTRUPDRCRNQMT-UHFFFAOYSA-N	472.567	4.466	30	40	JIEB	
CC(C)OC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384668	LAJSXVQYORECRW-JFLMPSFJSA-N	486.484	4.184	30	40	JIEB	
CN/C(C)=C(\O)N=C(C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1	1560410024	NZFSKVJCFOJORH-MFYNZSDNSA-N	496.637	4.122	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	2895416	SZNDJEVAGWXABA-KGENOOAVSA-N	450.516	4.081	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc2c(c1)OCO2	4766329	SWPLXVNHYBUZQW-HRCLSFSHSA-N	495.572	4.294	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(=O)OC)cc1	9236041	RXBVGWOMERWTRX-NXLSWJSLSA-N	490.556	4.373	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	9244240	KKFSRADIVIFKJF-QHCPKHFHSA-N	482.577	4.021	30	40	JIEB	
CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9354868	WHTIKZYYSIQXTC-OAQYLSRUSA-N	460.557	4.009	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1	9712009	ABRKYYQCGSJABG-UHFFFAOYSA-N	474.586	4.279	30	40	JIEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)c(OC)c4)c(=O)n3n2)cc1	16736628	OIEVROMGPBVTJT-JWGURIENSA-N	463.559	4.118	30	40	JIEB	
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccc(C(C)C)cc3)cc2)c(=O)c1C#N	21354479	UGWAIRYREUNQJR-UHFFFAOYSA-N	456.546	4.029	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cc([N+](=O)[O-])ccc1C	101223323	NUNOYKBRNARQPJ-KHUIZHDGSA-N	466.519	4.252	30	40	JIEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1Cc1cccnc1	102864800	WHWFXTCBDFRXNV-SBXHHDGASA-N	458.514	4.419	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C	102880662	FVZPWILAZYICTC-YDJIHCHBSA-N	492.553	4.490	30	40	JIEB	
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118922859	DZSFTVFZQVZQIU-NJSGXGTRSA-N	454.607	4.142	30	40	JIEB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1	222705704	XHZPRMKAJWPZEK-UHFFFAOYSA-N	491.569	4.459	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)cc(I)c1O	408692852	WWCPOCSPYVBUMD-RGVLZGJSSA-N	450.280	4.211	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	409092898	WQXSUBKOJSDBMU-BKUYFWCQSA-N	492.553	4.104	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC(=O)O)cc12	409286192	ZDXAUCRGYVJJRI-UHFFFAOYSA-N	469.453	4.164	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1OC	409303451	MYTJFIKHAHBDLR-UHFFFAOYSA-N	460.328	4.020	30	40	JIEB	
COc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1	409328892	BXLSUCIOYVMHPV-PXNMLYILSA-N	461.362	4.397	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(OC)cc1	409338692	ONECZGCTRUDLNI-UHFFFAOYSA-N	454.552	4.100	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OC(C)C	409361839	RLYKKVNAYWLQNH-UHFFFAOYSA-N	466.719	4.196	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)OC)c1	1531256483	BPDPDCHLWZAPSJ-ORIWWDNXSA-N	486.366	4.495	30	40	JIEB	
CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC	1001965	TUBMEYYNBBZEJP-VCHYOVAHSA-N	491.363	4.291	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9236330	SFPNVEIIJFFPGF-SBXHHDGASA-N	499.007	4.273	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(F)cc2)s1	9363591	FVRXOJMNQHVZHZ-JEOXALJRSA-N	451.479	4.092	30	40	JIEB	
C=CCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1	9836874	OTHJJOPHZOTEAI-INIZCTEOSA-N	495.586	4.078	30	40	JIEB	
CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1	18190294	YJVPJBHGGMNFAI-RNDJKCMBSA-N	473.558	4.430	30	40	JIEB	
COc1cccc([C@@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48273597	PXRKYEFDLMWVSZ-FTJBHMTQSA-N	467.525	4.446	30	40	JIEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)c1	69978766	RGDZHRHWLDPFNQ-GOTSBHOMSA-N	493.523	4.267	30	40	JIEB	
CCCCCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	95537079	IMYPFWGZDYADNB-UHFFFAOYSA-N	487.048	4.154	30	40	JIEB	
COc1c(F)c(F)c(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c(F)c1F	95540812	VQDOATLEEGMQDQ-UHFFFAOYSA-N	474.735	4.424	30	40	JIEB	
COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4C(N)=O)C3=O)n2)cc1	100341419	WIPNWNMWFOJWGG-WMMMYUQOSA-N	496.552	4.137	30	40	JIEB	
CCc1nnc(S)n1/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C	104755856	GMJJPCKAPGVRMO-VXLYETTFSA-N	451.337	4.024	30	40	JIEB	
C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC	408573991	UISRIUCBUQDHSF-HXUWFJFHSA-N	488.953	4.368	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	408596745	VKIDSSAWSUWFII-KRWDZBQOSA-N	497.596	4.071	30	40	JIEB	
CCOC(=O)COc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F	409035946	QRQCRRVOGMAKOB-TXNBCWFRSA-N	469.151	4.105	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1	409148351	PJCVNIGRDDARNB-HXUWFJFHSA-N	484.892	4.291	30	40	JIEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	2249977	NICNVHWQZUUHJU-UVHMKAGCSA-N	495.381	4.437	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)oc12	8817931	MYTXTRUXXPLHJZ-QFIPXVFZSA-N	496.947	4.005	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC	8845141	WVQZBMSSWAXBBC-AREMUKBSSA-N	468.513	4.496	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Cl)c1	9184981	UBXXWDDWKMMHJZ-IAMBOQNYSA-N	466.969	4.060	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H]2COc3ccccc3O2)c1	9665878	KKECNMHFMAQTOH-IBGZPJMESA-N	498.988	4.291	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C2CCCC2)C1=O)Nc1ccc(C(=O)O)cc1	12786162	OYWCMXCKQUMJJJ-HGFVNXKRSA-N	455.511	4.427	30	40	JIEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCc2cc(C#N)ccc2F)cc1	13159181	VMTKVVHDFBZQCT-UHFFFAOYSA-N	470.434	4.039	30	40	JIEB	
COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	14068600	TVCMFWCLGLMIIF-XMMPIXPASA-N	481.618	4.111	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	19831279	RRQLUOMFXZGUEA-GOSISDBHSA-N	463.759	4.242	30	40	JIEB	
CCCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC	20763101	SANCUHPWMYPICN-CIAFOILYSA-N	454.308	4.221	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1	35164137	NIYYHBGKNZDKID-QHCPKHFHSA-N	487.468	4.499	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCC(=O)OCC	59136356	CKRLLFTWFBXNQY-GHRIWEEISA-N	468.506	4.168	30	40	JIEB	
C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1	72192001	NJWGYMOMGPMJFU-UHFFFAOYSA-N	470.624	4.066	30	40	JIEB	
CCn1c(=O)c(/C(C)=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c2ccccc21	101161026	JOJUUUIRJMCCMN-UFFVCSGVSA-N	475.255	4.447	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(C)C)cc1	102402527	LBUDBEVAOLQUSL-KQAPWQHSSA-N	483.572	4.475	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102506763	YQRFPZVZANRWGY-OTQMSCLFSA-N	495.572	4.266	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C	102716776	AVXOUEBPSVEIFD-SELCWUDQSA-N	466.490	4.312	30	40	JIEB	
O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCS/C1=N\CCc1ccccc1	103032990	SNBCSYMWXWICHH-RQZHXJHFSA-N	491.638	4.226	30	40	JIEB	
O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccccc1	104178521	HFFCHBZZBJLUAH-HIGPXPFKSA-N	489.953	4.205	30	40	JIEB	
CCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409048985	XUYANWRFXWYKMB-GEVRCRHISA-N	488.141	4.412	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@H](C3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	1664611	GBBBBXJYFUYWJW-PVTAMDAMSA-N	464.605	4.077	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1	2439713	MVAFFJXSUQAWDQ-HXUWFJFHSA-N	453.502	4.362	30	40	JIEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1	2796842	IIPLOUWCOPFPAJ-FQEVSTJZSA-N	477.374	4.051	30	40	JIEB	
C=C(C)CSc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C	3125395	UTPDZVZICNOEPL-IBGZPJMESA-N	463.028	4.399	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1N1CCOCC1	9206956	JTFFKARYTIYJGA-GOSISDBHSA-N	452.624	4.184	30	40	JIEB	
Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n1C	9834443	IMHQBYMHWJNDIB-UHFFFAOYSA-N	450.524	4.046	30	40	JIEB	
Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)c(C(=O)NO)c3c2)cc1[N+](=O)[O-]	11615763	BACAOBOOZMRVLB-UHFFFAOYSA-N	467.459	4.236	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	14134199	QCCJBBIPFQWWNV-CYBMUJFWSA-N	482.437	4.413	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1	16385845	QXAZTYYGJYBSOT-OMCISZLKSA-N	460.038	4.180	30	40	JIEB	
CCOc1ccc([C@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1	100914892	GOAUCJXLGFBQOU-VABKMULXSA-N	474.513	4.083	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102801417	LJVJAPXHUFXDFT-GHNGSUTGSA-N	493.497	4.163	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC	409065362	KYXVKHMGLASMTR-XDHOZWIPSA-N	464.905	4.064	30	40	JIEB	
O=C(O)COc1c(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br	409069329	CMTSZQNNQNEEKS-CNHKJKLMSA-N	458.062	4.334	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(OC)c1	409278971	GKTRBFRVXXGYON-UHFFFAOYSA-N	481.144	4.080	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OC	409320400	BAOHDNDKMQIXIS-LSDHHAIUSA-N	486.366	4.495	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OC)C(=O)N2C)cc1	2220692	YMKYRKGOXRKANN-XAEZOWLJSA-N	461.337	4.478	30	40	JIEB	
Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=S)NC[C@@H]1CCCO1	2636788	ZTZLAYFKOVYUGG-HBCQQBENSA-N	460.818	4.177	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1	6407918	ODRADZQJCFAUHA-WXTAPIANSA-N	481.545	4.156	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1	8879647	QNAILNYXIGLHDL-UHFFFAOYSA-N	491.521	4.237	30	40	JIEB	
C=CCc1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)c(OC)c1	12765429	IKZQHNWASZYBNW-SFHVURJKSA-N	460.452	4.106	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	13427177	NYSGSNCESRAURC-VWLOTQADSA-N	478.589	4.003	30	40	JIEB	
COc1ccc(-c2csc(N3N=C(C)[C@H]([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)C3=O)n2)cc1	18205579	HEXCUYZXGUKUMU-HMXCVIKNSA-N	493.976	4.220	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20082351	MZWYYWZKXPQFLL-FQEVSTJZSA-N	457.914	4.168	30	40	JIEB	
CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)s1)C1CC1	23329268	HGKFKPVHXSSYBV-UHFFFAOYSA-N	484.607	4.106	30	40	JIEB	
CN(Cc1ccc(Cl)s1)C(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N	24348126	DFFYQOJMWXANAH-UHFFFAOYSA-N	471.995	4.253	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635064	RIEWZQVLNIVTLU-WEILNZSZSA-N	469.415	4.228	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1	96101675	CDISXDYBIXLWID-JOCHJYFZSA-N	475.936	4.161	30	40	JIEB	
Cc1c(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	101513201	JOTWVGXWDVCJPX-ZROIWOOFSA-N	478.295	4.141	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102797627	NUYDTLYMEDBUAY-SBXHHDGASA-N	474.513	4.119	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(F)cc2)nc1C	104183112	IWUXMEQBVBAPAL-DPEHCCBOSA-N	458.492	4.065	30	40	JIEB	
C[C@@H](Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O	409274455	DDPGHHKLIIZZDM-OAHLLOKOSA-N	498.451	4.452	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1	409365047	XETSZDRLNSNHQH-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531202150	YKKCSRXGCUMTGC-JJFYIABZSA-N	459.300	4.256	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)O	1531268691	YRXHYCOCKJIUDW-HKNSOBRKSA-N	458.312	4.018	30	40	JIEB	
CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[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	3882043	OZDRZGPTHDUNEK-YRGVOICOSA-N	488.596	4.234	30	40	JIEB	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCCC)cc1	4762781	XHSOHPQCNWZRKZ-PDXHDDNESA-N	455.551	4.042	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(F)cc1	4788141	DZNITCGRXNMZGH-UPNLOYSTSA-N	455.526	4.315	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2CN(Cc2cccnc2)CO3)C1=O	9422067	ZDZBHFVHOVYTEI-VROXFSQNSA-N	460.486	4.076	30	40	JIEB	
Cc1ccc(NC2=C(C(=O)N3CCCC3)C(=N)[C@@H](C(=O)Nc3cccc(C#N)c3)S2)c(C)c1	9580749	BLGXYPQKYVVKGD-QFIPXVFZSA-N	459.575	4.195	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(=O)oc2c1	12296454	UIIWXOVXQAFVKG-GBXCKJPGSA-N	452.595	4.370	30	40	JIEB	biogenic
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](c2cccs2)C3)cc1	12411752	BBOWFRUIVGNEAM-HSQYWUDLSA-N	481.570	4.081	30	40	JIEB	
CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568566	HERZYDAYKQVZSW-LPHOPBHVSA-N	451.519	4.115	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1	20081983	KQUMVNQJOOQWMB-NRFANRHFSA-N	475.372	4.294	30	40	JIEB	
C[C@H]1CN(c2ccc(C(F)(F)F)cc2N/C(O)=N/S(=O)(=O)c2ccccc2F)C[C@H](C)O1	36489948	JQCIBECHAXDELD-STQMWFEESA-N	475.464	4.173	30	40	JIEB	
CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C1=O	102286312	OCDZJQNXRCCFMG-HHHXNRCGSA-N	475.545	4.072	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	102723911	IGOSVOBTONXDGH-SBXHHDGASA-N	483.561	4.115	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1C	102864474	PYTWKKLQEQRXKN-SBXHHDGASA-N	465.594	4.332	30	40	JIEB	
C=CC(C)(C)C(=O)Nc1c(CC=C(C)C)cc(CC=C(C)C)cc1C(=O)C[C@H]1NC(=O)[C@H](C)NC1=O	225420819	BEZYWXRRXAWBJG-WMZHIEFXSA-N	493.648	4.431	30	40	JIEB	biogenic,in-vitro
COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1	408702437	COYAHCFTNYRYEE-QFIPXVFZSA-N	484.505	4.005	30	40	JIEB	
CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408728759	SYSPPOZIXBKUNF-OKHMJZBSSA-N	465.505	4.038	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1	409341369	AEWQFZJZVMQWQU-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(F)cc1	409364971	XANNXNPVXGXJQX-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc([N+](=O)[O-])c3)C[C@H]1C)C2=O	888089056	GDZMKKJLZNLFNK-RKFFSXRUSA-N	458.854	4.184	30	40	JIEB	
COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1	662109	TXABKRBNSQJHAM-UHFFFAOYSA-N	463.559	4.097	30	40	JIEB	
CCOc1cc(/C=N/n2c(SC)nnc2C(F)F)ccc1OCc1ccc(C(=O)OC)o1	2793290	JDTXSHCEVOXQMD-AUEPDCJTSA-N	466.466	4.177	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2scc(-c3ccco3)c2c1=O	8880891	LRHNWMUIAKQZHZ-UHFFFAOYSA-N	481.555	4.421	30	40	JIEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557164	RDORMRYNFLACDP-HHHXNRCGSA-N	480.536	4.050	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1	15910781	HDTRTJLAQXWXPL-BMGFWCDDSA-N	451.548	4.029	30	40	JIEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19856964	FIBBUXANYKOBOP-UHFFFAOYSA-N	457.555	4.396	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	26532833	WAFTUHKVTDGUJH-QFIPXVFZSA-N	467.449	4.310	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639256	ZCCIMUBLUOKRMF-OLRZEJHZSA-N	469.415	4.228	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1C	107618419	QVHIYPHOLYRFCH-UHFFFAOYSA-N	487.988	4.268	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	205784124	PBNAROUNJKJEHL-MHWRWJLKSA-N	484.368	4.401	30	40	JIEB	
COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409277798	CREDXKOZKWIFNU-UHFFFAOYSA-N	498.923	4.440	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O	409315395	VEEDLYOHXBKIRH-UHFFFAOYSA-N	472.339	4.318	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1	409347218	NALAUMXTFJZLTB-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
O=C(/C=C/c1ccc(Cl)cc1)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409406793	CQLJNTZOQMFABT-UFLHQGELSA-N	491.887	4.008	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)cc1	2137110	GIRWQBVYDUDCLI-UHFFFAOYSA-N	479.627	4.258	30	40	JIEB	
NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1	9304643	OOXPFEFJCHLSJI-BXCHBZDESA-N	457.555	4.397	30	40	JIEB	
CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	9641554	YSRDJKCGQGSMQK-KRWDZBQOSA-N	497.646	4.222	30	40	JIEB	
Cc1ccccc1/N=C(\N/N=C1/C(=O)Nc2ccc(I)cc21)c1ccccn1	13549344	CZWFFIJHODKGDB-UHFFFAOYSA-N	481.297	4.019	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	14133299	GKKWZLGGTRWHFL-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19997240	HPCDBRKGGFYHNR-HSZRJFAPSA-N	468.981	4.374	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc2c(c1)OCO2	100938527	BAOIEPUADZMCFT-OLRQPGBRSA-N	476.352	4.158	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)c(C)c1	102882123	ZKDBDCZTMDOEEK-NXLSWJSLSA-N	474.513	4.038	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1	223322709	UGXWKXLJIBSBJX-GFCCVEGCSA-N	481.452	4.306	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)nnc1[C@H]1COc2ccccc2O1	245237185	GAJKVFPIEHYGJC-LZISPXOZSA-N	468.623	4.400	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	409344593	HMIMOCNHJGIDRF-KSSFIOAISA-N	496.464	4.488	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)O	1531310144	RTOQTQVIEFFXLF-DKZNWEEVSA-N	488.338	4.027	30	40	JIEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1	3281705	KTLPINSAGLWYNH-UHFFFAOYSA-N	489.988	4.366	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC	6137210	CXYUSFDGONCGMA-HSZRJFAPSA-N	478.545	4.328	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]13)CC2	8762517	UCSAOIGRLWQSRE-YIIYEXDESA-N	455.595	4.150	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)nnc1[C@H]1COc2ccccc2O1	9862756	YEQQFIGBFPGJAA-SPLOXXLWSA-N	462.531	4.007	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccc(Cl)cc4)n(Cc4ccco4)c3nc12	11690838	IWERKMMBDYFRMI-KUHISYQZSA-N	495.926	4.265	30	40	JIEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2C)cc1	12417039	KHKQCIFWWRTALX-DEZIIBQTSA-N	497.907	4.231	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN([C@@H](C)c3ccccc3)CC2)nc2sc(C)c(C)c2c1=O	12788678	MYSFGEBFXDLFNA-SFHVURJKSA-N	482.675	4.258	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1	27020881	PSVQASWXCDFDET-HXUWFJFHSA-N	478.328	4.379	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F	33803838	ZKQKZYCDYAEJNL-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102368727	ZXNAENJFIMGSEC-SBXHHDGASA-N	499.007	4.271	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1	102892188	NWGPVAFCDDECDN-IUKMQXEJSA-N	471.557	4.034	30	40	JIEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1	222709090	BNXBMBCVRNXJEM-UHFFFAOYSA-N	487.581	4.401	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409363447	WPYPRCGZRYKQEO-QGZVFWFLSA-N	494.577	4.211	30	40	JIEB	
O=C(O)c1cccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)c1	409407430	UAVBNIYBIMPQGW-HZVDNRATSA-N	485.323	4.412	30	40	JIEB	
C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)OCCO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42	524730760	WHPTULZRAQNUMM-HFHZATBHSA-O	485.560	4.381	30	40	JIEB	biogenic
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC	1531146991	SOZJYJKGQJTUJH-KSEXSDGBSA-N	489.326	4.264	30	40	JIEB	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3OC)cc2)s1	1439262	PEJUKFKLJYFRDN-RGVLZGJSSA-N	481.397	4.423	30	40	JIEB	
N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	4100113	JPIPMNAMKCZDTH-BPDXMKQKSA-N	497.374	4.231	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	9067050	GAVOFGNWWDSSMD-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Br)c1	9075540	HBXMJSOSXAIOCD-SBUZPKSBSA-N	465.760	4.053	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2cccc(NC(C)=O)c2)c([N+](=O)[O-])c1	9403097	QQXXVMQRFVKUDG-MFKUBSTISA-N	497.533	4.199	30	40	JIEB	
COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2sccc2C#N)c1	9630685	SNDQQGLIKZXJEZ-UHFFFAOYSA-N	458.499	4.277	30	40	JIEB	
CC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F	13573026	SJVCYBOSUHIPCY-YFKPBYRVSA-N	453.343	4.438	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1	18127423	FTAYZDJJLMSEDA-IQGLISFBSA-N	463.530	4.334	30	40	JIEB	
Cc1nn(-c2ccccc2)c(O)c1/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	18191893	LLVSXCZZHHITNR-LVWGJNHUSA-N	466.950	4.271	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2sccc2C)cc(OC)c1OC	18198200	DLXXVYCKENGYKE-ZUOKHONESA-N	452.536	4.090	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1	20189188	GBZIALFRGMHAIS-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309094	CROOYUMIYXJTLT-HSZRJFAPSA-N	460.530	4.084	30	40	JIEB	
CCOC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1	20575614	KVIJKAGATPOMBJ-ZHZULCJRSA-N	468.556	4.411	30	40	JIEB	
COc1cc(C(=O)OCC(=O)Nc2ccccc2SCC#N)ccc1OCc1c(C)noc1C	22156995	QZYHTHAMIKTNOS-UHFFFAOYSA-N	481.530	4.290	30	40	JIEB	
COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)cc2OC)o1	48355523	MCTNQBGHUAQGSX-XCVCLJGOSA-N	477.513	4.387	30	40	JIEB	
CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55412881	NBHYYZAJEUZGFA-UNMCSNQZSA-N	457.578	4.148	30	40	JIEB	
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2ccc([N+](=O)[O-])cc2)C1	100156982	NPUHJTSFFXAZBV-UHFFFAOYSA-N	475.501	4.295	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102733644	SOUOIDDSMLMXSA-YDJIHCHBSA-N	454.866	4.280	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@H]1CC[C@H]2O	252679444	MQOLTHRQNSEHNK-AGYUHRSLSA-N	496.648	4.453	30	40	JIEB	biogenic
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(O)c(OC)c3)S2)cc1	408950861	GPRRMNLDCBNKBU-MHWRWJLKSA-N	496.326	4.296	30	40	JIEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	408976181	QCCUHJYZJGBJDU-MRCRVKHKSA-N	482.290	4.148	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1	409014917	QSKNWZOYMVKWRG-GTHYZECWSA-N	470.547	4.188	30	40	JIEB	
C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Br	409074852	NEUZLEZZVGWSPO-UHFFFAOYSA-N	498.373	4.349	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC	409091801	RTYPECZMYYYLLS-ATVHPVEESA-N	463.397	4.250	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C	409293386	HYJKKBAOSNTKPS-UHFFFAOYSA-N	450.340	4.406	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1	409340955	BMZBFTGIRTYRKH-UHFFFAOYSA-N	474.473	4.179	30	40	JIEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1	409358080	KEAAYISVLVALMX-UHFFFAOYSA-N	453.458	4.204	30	40	JIEB	
CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1OC	1890398	QUWMTHCUKHEAHC-AUEPDCJTSA-N	462.369	4.389	30	40	JIEB	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	5918694	ZOLCJQWWEHIHNF-XMMPIXPASA-N	482.577	4.068	30	40	JIEB	
Ic1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1	6473853	PVEARBHGZSKAFC-FYJGNVAPSA-N	489.321	4.249	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1	8817694	OKSBEVDGNHMIIQ-QFIPXVFZSA-N	497.661	4.358	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	9007592	OVWYEIVLZLLZPP-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
C[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C(=O)N(C)C1(C#N)CCCCC1	9219722	LQYIPSIOWCSEEJ-CQSZACIVSA-N	459.344	4.069	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1cc2cc(Br)ccc2o1	9303660	XBIVCVQEDRPUNS-UHFFFAOYSA-N	477.369	4.222	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1	9790203	ZGDSKJOISYKXPB-UHFFFAOYSA-N	486.619	4.379	30	40	JIEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1	10332669	LFOMWZCSLUJMJP-UHFFFAOYSA-N	452.960	4.098	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCCCC#N)n2-c1ccccc1OC	11163193	YEYPMNKDWCLEFV-UHFFFAOYSA-N	458.609	4.460	30	40	JIEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	20150157	YOKUDIYQDCYJFH-HSZRJFAPSA-N	477.568	4.322	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)nnc1-c1ccco1	29991280	KOKUSRDOOZTFEQ-UHFFFAOYSA-N	454.943	4.353	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639455	MFBGKJIDLYHVRS-KJSDEICGSA-N	468.950	4.396	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	33957736	XOYMYKYLIUQSAX-SIPNZBPYSA-N	450.922	4.459	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	35088613	FPJBIUGQGHAWEW-MRXNPFEDSA-N	467.570	4.387	30	40	JIEB	
C[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N	36031882	YIBDASOQNGOKSZ-HCCTYJCOSA-N	468.433	4.162	30	40	JIEB	
CC/N=C1\S/C(=C\c2cc(OCC)c(OCC(=O)OCC)cc2Br)C(=O)N1CC	59104960	VZLLOIQITJMVJW-UHCDTHPYSA-N	485.400	4.102	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1OC	102697366	NMZOMZFBYKDBOJ-NHFXJNLRSA-N	454.866	4.280	30	40	JIEB	
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\Nc3sc4c(c3C#N)CCCC4)C2=O)c1C	408531756	LMCHEDCVBNMAOW-XNTDXEJSSA-N	499.390	4.457	30	40	JIEB	
C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)O	408779616	ZMDMMNZBACSEHX-GLISRPLSSA-N	468.575	4.439	30	40	JIEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC#N	409282449	OQZQCZRESKXWCR-UHFFFAOYSA-N	469.339	4.466	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409364265	WZLXVMBMTOKBEF-CQSZACIVSA-N	499.980	4.038	30	40	JIEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O	2264960	HZCTZLCYISSCAM-UHFFFAOYSA-N	498.354	4.492	30	40	JIEB	aggregator
CCCCCS(=O)(=O)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1	8741526	PCTWXGXYBZITAR-COPMAWBXSA-N	459.593	4.167	30	40	JIEB	
COc1cccc(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c1	9744586	MZPTVTGXWNEVFJ-UHFFFAOYSA-N	472.574	4.345	30	40	JIEB	
C#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1	12543795	WXTWLBCFKQUWOF-UHFFFAOYSA-N	497.979	4.224	30	40	JIEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	15838109	FBHGTDCPZKXFBW-XMMPIXPASA-N	494.975	4.279	30	40	JIEB	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(C2CCCCC2)cc1	33686458	CCZCZSFNIGHGAG-BWAHOGKJSA-N	486.594	4.500	30	40	JIEB	
COc1cccc([C@H]2[C@@H](Oc3cccc(C#N)c3)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48273607	PXRKYEFDLMWVSZ-IZZNHLLZSA-N	467.525	4.446	30	40	JIEB	
CCCCCCCN1C(=O)/C(=C/c2c(N3CCCC3)nc3ccccn3c2=O)SC1=S	95927324	BUENXWTYRBUBIS-VLGSPTGOSA-N	456.637	4.466	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	101087245	ZKCTXQNKRTYVSQ-WOOAAIBNSA-N	480.274	4.379	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccccc1	101638621	BFMLOFICKCCFFY-CUHSDLGESA-N	451.592	4.472	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2)nc1C	102519238	PGPVSQZXPMXRIV-LFVOPCPISA-N	478.526	4.181	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	102588343	OECCUKNPVNJZEX-SBXHHDGASA-N	483.561	4.197	30	40	JIEB	
O=C(Cc1cccs1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21	102943056	UFEBENCGWMHWQA-QOCHGBHMSA-N	459.312	4.324	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC	408895293	DSQFVGYEPFYKRK-ATVHPVEESA-N	485.334	4.387	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)ccc1OCC(N)=O	408908583	AOKCKTQDZXQNBW-QPVYCHHJSA-N	453.564	4.136	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1	409336189	QVCRHBIGEUIHGF-UHFFFAOYSA-N	478.730	4.111	30	40	JIEB	
O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1	1547138103	VWEGDNUXFOJLOT-LVGSUZFTSA-N	470.433	4.244	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	2155820	AFYOKAFVQWRUNB-FRYIGISESA-N	456.907	4.293	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)cc1	2926305	ZHINGXJJNMRKCB-RLWLMLJZSA-N	475.541	4.163	30	40	JIEB	
COc1ccc(NC(=O)COc2ccc(/C=N/N=c3/sc4ccccc4n3C)cc2OC)cc1	3276546	NALFRRWPJFSGGD-WMHBBPQMSA-N	476.558	4.209	30	40	JIEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)[C@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)C1	6228105	HLRGOZJMESLHHD-WBVHZDCISA-N	476.396	4.024	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	9272399	XWWAJNKYYBUGGW-UWJYYQICSA-N	457.910	4.115	30	40	JIEB	
COc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1	9310794	SSACCQRVOVAWSL-KRWDZBQOSA-N	464.337	4.467	30	40	JIEB	
O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)SC(N/N=C/c2ccc(Cl)cc2)=N1	9359223	JGLUCHMRPQGEKG-SBUZPKSBSA-N	465.760	4.053	30	40	JIEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)NC1=O	9463955	GPIYXRPTGOTLRF-QNBNLKTOSA-N	489.553	4.241	30	40	JIEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2scc(-c3ccc(C)o3)c2C(=O)OCC)cs1	9634195	YGADZCYWWZCZAJ-UHFFFAOYSA-N	475.548	4.343	30	40	JIEB	
N#CCn1c(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)nc2ccccc2c1=O	12554765	JBAAHWPKRKIQPX-UHFFFAOYSA-N	477.981	4.047	30	40	JIEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	13800810	JUSKXXIOIPSIHC-QHCPKHFHSA-N	470.621	4.256	30	40	JIEB	
COc1cc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)ccc1OCC#N	13915207	WEEWJWAQRAEMJZ-UHFFFAOYSA-N	481.508	4.172	30	40	JIEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1OC	15226075	VGJRVCKCFHWCMW-KXQYEYADSA-N	474.970	4.006	30	40	JIEB	
C=CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)S/C1=N\S(=O)(=O)c1ccccc1	19938396	UMWYOILZNPMRSV-UWCQJKMKSA-N	457.602	4.294	30	40	JIEB	
COc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc(OC)c1	20575654	OVJTVOHTDTZAGX-MOSHPQCFSA-N	456.545	4.252	30	40	JIEB	
COc1cccc(Cn2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c1	57426186	PGNRJOBHYWVVDM-UHFFFAOYSA-N	462.556	4.117	30	40	JIEB	
COc1ccc(/C=N\n2cnc3sc(Sc4ccccc4[N+](=O)[O-])cc3c2=O)cc1OC	97994631	KNRZNCNAQHFTFB-KSEXSDGBSA-N	468.516	4.417	30	40	JIEB	
O=C(/C=C\C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F	100042019	WVGOKTYQAQEHBO-UPHRSURJSA-N	480.148	4.295	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)NCCCCCC(=O)O)S/C1=N/c1cccc2ccccc12	100879405	ANJURSFQABXKST-TVZLLBDRSA-N	453.564	4.109	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1	101650218	DWHSHKORSOMLIG-QKDOTCOFSA-N	479.343	4.190	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC	102010176	WEZMTGIXTGJHGJ-MPHQBXLWSA-N	485.577	4.049	30	40	JIEB	
CC1(C)C[C@H]2C[C@@](C)(CN2c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4Cc2cccs2)C1	102309719	CJFWAYKWGFNGBM-RMKBEBRYSA-N	487.633	4.222	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1	102710093	WJVMILBAUYEOSV-JBCNATCCSA-N	464.474	4.025	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)c(OC)c1	102872583	DODJTIXRLBJZAC-SELCWUDQSA-N	456.907	4.440	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccs1	102930972	SSGCIKDUEVUJFH-NZXCCLHUSA-N	454.592	4.225	30	40	JIEB	
COc1ccc(/N=C/c2cccc(Oc3ccccc3)c2)c(S(=O)(=O)N2CCOCC2)c1	103452396	KWUWGLWRJJHZQO-XIEYBQDHSA-N	452.532	4.259	30	40	JIEB	
COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(Br)c1OCC#N	108971373	CMRKXZGNROJRTG-HMWDARKLSA-N	450.339	4.234	30	40	JIEB	
O=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/O)c1ccc(Cl)cc1	409071325	NRVQDQAIAFNNGH-REZTVBANSA-N	469.538	4.441	30	40	JIEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	409145336	NTNMEBBRDJREFH-UUKODJQCSA-N	473.326	4.381	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1	409321809	JTGVPJITXZNZPN-MRXNPFEDSA-N	469.383	4.391	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC	409357533	JPHIFVDDRQJLQK-HZHRSRAPSA-N	478.570	4.271	30	40	JIEB	
CCOC(=O)COc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1	1531351311	PCIUHNJUNCXASJ-VSRRSJTHSA-N	486.366	4.497	30	40	JIEB	
COc1ccc(C(=O)Oc2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)cc2)cc1	2309550	VEMGFDQUTFPMIO-MZJWZYIUSA-N	459.527	4.447	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4762054	RVQLZXLEQJXUMT-HNKPZJSLSA-N	469.578	4.430	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1	4764863	VGRIELWVEQPBKX-NQZBTDCJSA-N	457.954	4.439	30	40	JIEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8857751	XPOKRBOAUFHUAR-DEOSSOPVSA-N	499.007	4.428	30	40	JIEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C	8918623	OBCHLPCJLOFDIN-WJLDUAMLSA-N	493.648	4.353	30	40	JIEB	
COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)c1	9459419	YRXQIESSPVNWTK-OCSSWDANSA-N	474.524	4.428	30	40	JIEB	
O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccccc1	17220340	KBMDSGSRUDPRRF-KWZOLKRCSA-N	458.499	4.473	30	40	JIEB	
Cc1cccc(/C=N\NC2=NC(=O)C(C)(C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1	33401549	VAOKLVUVSKXSLG-OYKKKHCWSA-N	473.620	4.392	30	40	JIEB	
N#C[C@H](C(=O)c1cn(-c2cccc(Br)c2)nn1)c1nc(-c2ccccn2)cs1	48366840	RWVJBHINGVBHEW-CQSZACIVSA-N	451.309	4.038	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	59176602	OTNGZQLBXFDMRR-UHFFFAOYSA-N	452.536	4.089	30	40	JIEB	
C/C(Cl)=N\OC(NC(=O)Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F	97962897	GSMGQAQIGRMIDP-MUDSWDHVSA-N	457.556	4.375	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1	102514353	UHGPUWSPINOAPR-AYWGPLOBSA-N	463.509	4.323	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102598933	ORBUDIHMCPJUIQ-HOGKFDNTSA-N	472.453	4.398	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102856817	BRUNKISQTRKERV-MRJHHRETSA-N	487.394	4.221	30	40	JIEB	
C#CCOc1c(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)cc(Br)cc1OC	408807072	BYMCJRAUWMTPFW-YVLHZVERSA-N	487.331	4.060	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc1OC	408985867	BIRYWCKPLQHAIY-JMIUGGIZSA-N	485.518	4.054	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409240169	RSIFTXQLFILOPY-VCHYOVAHSA-N	457.324	4.424	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)O	409310125	QTCVIYZPURVTLV-KGLIPLIRSA-N	472.339	4.407	30	40	JIEB	
COc1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1	2175632	MGARDUTWICHTPU-BIQZSBNKSA-N	462.911	4.054	30	40	JIEB	
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789648	PMHFZUSKNHTIOA-DRUSAINKSA-N	499.648	4.374	30	40	JIEB	biogenic
CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1O	8968994	NATBMYUORGBLDX-OZQNAZOOSA-N	477.336	4.485	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O	9056455	GDTPHYPUTWZVAR-LICLKQGHSA-N	487.375	4.113	30	40	JIEB	
CCOC(=O)c1c(C)oc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1C#N	9128433	RKKRXZQIILVZBK-UHFFFAOYSA-N	489.509	4.455	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	9994280	WUVBMKVCSFHTAQ-DEOSSOPVSA-N	499.007	4.348	30	40	JIEB	
COc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1	13055979	SEEXNPZBHLBKLL-UHFFFAOYSA-N	475.526	4.093	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(C3CCCCC3)C2=O)cc1	16661825	DPWAUMLPPFFFJP-JXDROGBKSA-N	485.631	4.345	30	40	JIEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20024866	PXTIZCLSRSLCPS-QFIPXVFZSA-N	499.405	4.058	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)oc12	20219195	SJZCNUOVHVRGQN-HXUWFJFHSA-N	454.910	4.235	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1	20219428	WXBQNYLOBFXMRG-QHCPKHFHSA-N	478.545	4.370	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	20289172	WAFJKTQAKZIVIQ-SIBVEZHUSA-N	491.632	4.386	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	20393315	RACCVRLPOKXESP-XMMPIXPASA-N	482.577	4.108	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33664157	MTGDUZVFXWUVAN-SFHVURJKSA-N	493.633	4.186	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1cccc(F)c1	100263415	QBYUODIUPGTILK-JOJWKMGHSA-N	483.306	4.020	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1OC(C)C	102009489	JBZKLCPZIBYALY-OUPRXKBMSA-N	499.604	4.055	30	40	JIEB	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(/N=[N+]=[N-])C(=O)NC(=O)COc1ccccc1	104293084	ZUYNSTRPJWALNQ-CJLVFECKSA-N	457.494	4.002	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F	107700414	WCYUIZHQUGTJRF-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	226010285	BHZTZDHFWXZJJL-UHFFFAOYSA-N	489.597	4.122	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)cc1	408756885	UQFVRBBASVSOBQ-DHDCSXOGSA-N	495.298	4.359	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1Br	408882936	RVVCWOXPGYQFOX-VBKFSLOCSA-N	455.308	4.243	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(Cl)c1OCC(=O)OC	408966185	NIQQONFPQCUOPC-WOJGMQOQSA-N	476.938	4.191	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	1531382567	NJHZTBHERWINCV-ADXYVXIDSA-N	471.513	4.285	30	40	JIEB	
CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)N(CC)C1=S	636488	SZWVWHIYBODUMD-UHFFFAOYSA-N	466.632	4.285	30	40	JIEB	
C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2349116	BAQOEZDFPDJMDS-UGGDBLJYSA-N	463.545	4.195	30	40	JIEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2	2634282	COWQDHSLNJUHIJ-UHFFFAOYSA-N	477.567	4.154	30	40	JIEB	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4761435	OFPBVLYQKYTPTO-JFJYTDJESA-N	468.594	4.097	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1	8415620	SOSZQTUEAKTWLF-NMNUPHIUSA-N	495.597	4.471	30	40	JIEB	
Cc1c(-c2ccccc2)sc(NC(=O)COc2ccc(C#N)cc2)c1C(=O)N1CCOCC1	9125443	AWSDBZVXFNEQCY-UHFFFAOYSA-N	461.543	4.085	30	40	JIEB	
CCc1cc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n2c(nc3ccccc32)c1C#N	9318590	YONORABSMVMVMP-UHFFFAOYSA-N	457.559	4.461	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2sc(C)c(C)c2c1=O	9716037	OUWXCCAGDBEVER-UHFFFAOYSA-N	465.608	4.372	30	40	JIEB	
Cc1cc(N2CCN([C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)nc(C(C)C)n1	9885598	DVQNOWAUWUCLLC-GOSISDBHSA-N	466.655	4.260	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1OC	12348514	RAUUMVTUKMQTQF-FQEVSTJZSA-N	475.545	4.392	30	40	JIEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C1	17244510	HVMYCKCWKPODHK-HOTGVXAUSA-N	457.621	4.417	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1	20149789	XXFJQDHVCCPXRO-FQEVSTJZSA-N	457.596	4.079	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c(=O)oc2c1	43746889	UIIWXOVXQAFVKG-RDPSFJRHSA-N	452.595	4.370	30	40	JIEB	biogenic
Nc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1	95537660	IAMSZPDIGQIJES-UHFFFAOYSA-N	452.121	4.218	30	40	JIEB	
CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	408546928	HKKGZYVKGFQOOB-UHFFFAOYSA-N	467.522	4.124	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(C)c(Cl)c3)o2)cc1	408781151	AHZFGZUVQTUEIQ-LGJNPRDNSA-N	467.909	4.424	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(OCC)cc2)C(=S)N1C	409031198	GSOGJJKZGPDCLM-RGEXLXHISA-N	471.376	4.464	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O	409125522	FXUHELPROTUJLO-RQZCQDPDSA-N	461.287	4.255	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O	409317363	PGYRFCHNZGRMIW-CYBMUJFWSA-N	472.339	4.489	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	8986199	YWKYWJZKKABBGG-IUKMQXEJSA-N	496.604	4.174	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc1OC	9420247	XHHOZOBLBKLNMC-QRVIBDJDSA-N	452.484	4.396	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccnc2)cc1	9472224	GZGNLGQMYYHRTM-LJQANCHMSA-N	450.520	4.203	30	40	JIEB	
CCCOc1ccc(C(=O)CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1OCCC	12993191	WUWCGFXPZZLVHA-UHFFFAOYSA-N	477.605	4.443	30	40	JIEB	
N#Cc1ccc(COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)cc1	13109173	DYXYSPDKYQHPQJ-NRFANRHFSA-N	489.380	4.498	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1	13138078	JFXJNKZBTGTOHR-UHFFFAOYSA-N	494.642	4.379	30	40	JIEB	
CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2	13568595	HEXWDMBELXCYQJ-MAUKXSAKSA-N	451.519	4.115	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccn2)cc1	15920457	JRMFZSBOKGZANB-RUZDIDTESA-N	483.524	4.401	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1	24081117	IKJRKBOVLZZLHV-QFIPXVFZSA-N	454.954	4.353	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1O	35656831	PHRPQGUWPGVDEW-VCFFLEAFSA-N	477.336	4.485	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302290	NPNGCNNTRDDMRV-ZOSYWJFYSA-N	479.023	4.144	30	40	JIEB	
CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	102593189	UTVJPYQIOHJWQX-YDJIHCHBSA-N	494.500	4.191	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc([N+](=O)[O-])cc1	102737038	HLEXBWGTJVPSGZ-GOBYDPEUSA-N	493.560	4.072	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	102882125	ZKDBDCZTMDOEEK-SBXHHDGASA-N	474.513	4.038	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccn1	170181704	MXWQAEFKFRDXCA-IBGZPJMESA-N	459.340	4.238	30	40	JIEB	
CCOc1cc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408732140	SRWKGHBKPNTIBU-JOCHJYFZSA-N	455.536	4.297	30	40	JIEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409283605	RENCBNHWSQZORU-INIZCTEOSA-N	478.505	4.175	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(=Nc3cccc(C)c3C)nc(N3CCC(C)CC3)[nH]2)cc1O	409332452	FIPYHQBYGBICNO-CVKSISIWSA-N	461.570	4.050	30	40	JIEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1	1081801746	WWNSZLONBJDVRZ-WVCJYUAVSA-N	470.433	4.259	30	40	JIEB	
COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/c1cc(OC)c(OC)c(OC)c1)C2=O	1081803281	RAIBZKNZHHHYSH-SVYXSEEQSA-N	491.496	4.124	30	40	JIEB	
N#Cc1ccc(C(=O)OCC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1	3433543	FAYMKSHQVRKUPH-JOCHJYFZSA-N	454.935	4.478	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4766923	VLIWKBAIGJRMMJ-UWSIMGETSA-N	499.604	4.057	30	40	JIEB	
CCOc1ccc(/C=N/N2CCN(/N=C/c3ccc(OCC)c(OCC)c3)CC2)cc1OCC	8649304	HDUXLXIARMOKEN-MKYUKRCKSA-N	468.598	4.267	30	40	JIEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccccc3OC)c3nc4ccccc4nc23)cc1	9461740	KRPXSYQVXAEJDD-KBVAKVRCSA-N	494.555	4.039	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1[C@H]1COc2ccccc2O1	9585998	UXOUUJUHVKLFMW-JOCHJYFZSA-N	476.558	4.078	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C	16752546	BYKGBAXEOJEOKB-IBGZPJMESA-N	492.484	4.495	30	40	JIEB	
C=C(C)CSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5	20029324	UENQJADRRINRFJ-UHFFFAOYSA-N	482.635	4.243	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32506237	RDEUORLEBJKXNV-CFCAOHIFSA-N	488.940	4.203	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)c(OCC)c2)cc1	102925729	YRSLDEUXDNQEMT-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(O)/C=C/c1ccccc1	102929153	WMAGSKMFYRWOAQ-JNSWZRPYSA-N	470.437	4.476	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1	245284961	VHZDFZMXDUUZMD-IZZGNVEXSA-N	496.629	4.166	30	40	JIEB	
CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC	409095055	BDEJXMQFPMPPOT-BHGWPJFGSA-N	455.389	4.400	30	40	JIEB	
COc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1	887867	QQDYTEHTIPXDMJ-UHFFFAOYSA-N	471.542	4.457	30	40	JIEB	
N#Cc1nc2c(-c3nc4ccccc4n3Cc3ccccc3)c(N)n(Cc3ccco3)c2nc1C#N	943949	LHYNSJOPCOMFKU-UHFFFAOYSA-N	470.496	4.463	30	40	JIEB	
CCN(CC)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21	1252574	YYSWHRWKGOXARU-UHFFFAOYSA-N	474.582	4.467	30	40	JIEB	
CCc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc32)cc1	8809805	AWVSJYOYZKOGRG-SGEDCAFJSA-N	469.545	4.404	30	40	JIEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1OC	8834451	HONDFYREOJCUPU-SFHLNBCPSA-N	487.604	4.095	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	8996876	IVSHDPLGVPSZTB-NRFANRHFSA-N	463.446	4.461	30	40	JIEB	
COc1cc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)ccc1O	9334253	FZHTYTMEZVQAPM-CUVMGAFQSA-N	465.502	4.024	30	40	JIEB	
COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C)ccc1C	15911625	UKIYLSWFKPPJDO-OEAKJJBVSA-N	455.492	4.434	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2sccc2C)cc(OC)c1OC	18198196	DLXXVYCKENGYKE-XCLFUZPHSA-N	452.536	4.090	30	40	JIEB	
N#Cc1c(CCCNC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)nn(-c2ccc(F)cc2)c1N	25164110	ZHDSWRIXCYVWHL-UHFFFAOYSA-N	492.942	4.455	30	40	JIEB	
C=CCn1c(SCC(=O)N(CC)Cc2cccc(F)c2)nnc1[C@@H]1COc2ccccc2O1	32745159	IIOBGZUPARBCAI-NRFANRHFSA-N	468.554	4.257	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102534197	BZYOMWLIHSWSFY-AYWGPLOBSA-N	463.509	4.323	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(O)cc1	102541291	XMNDUVZDZIQHTG-CZNAVJSXSA-N	486.568	4.263	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	107673289	NJNHWJAUBABKIN-IBGZPJMESA-N	493.633	4.240	30	40	JIEB	
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O	224571900	XQASHVZNSPLIFU-UHFFFAOYSA-N	462.546	4.280	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1	225047851	KXDBXBGHDCPFEM-UHFFFAOYSA-N	491.613	4.438	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC#N)c(Br)c1	408788918	GLQVTCLYIRUBRV-IBGZPJMESA-N	465.303	4.093	30	40	JIEB	
CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C	409261545	CWZRFLLGTGGTCD-FBHDLOMBSA-N	468.291	4.132	30	40	JIEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC	409297070	JRMFISKBEHHACM-QGZVFWFLSA-N	463.534	4.275	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310516	OQOPMECULCNCCW-WGAFTOFOSA-N	472.632	4.018	30	40	JIEB	
N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2	9064791	GTYXGRTYFPAPNQ-UHFFFAOYSA-N	455.565	4.134	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	102718271	YCULYUZSPUFEPZ-IUKMQXEJSA-N	492.616	4.137	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1	102861334	YJVJVCMGQUENKR-MOBKVPTQSA-N	483.634	4.027	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1C	35143126	CIZMOIDETDDVOC-YSZBQJHXSA-N	463.530	4.302	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C	8740691	AKRFCJDEDQZKKW-GOSISDBHSA-N	482.489	4.169	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(Br)cc3)oc12	8921524	FGIPUYZXPOAUGV-NHFXJNLRSA-N	499.361	4.187	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9313113	MJWXKPWCJVMOCZ-MZNJEOGPSA-N	463.530	4.190	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1	9846586	FPWFHPUXEBCWNZ-UHFFFAOYSA-N	487.625	4.297	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2cc(C(=O)O)ccc2c1=O	9666699	MIAMJTZLMGRBPH-ZDUSSCGKSA-N	494.598	4.069	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409352278	UYVMWYBVOVYHAZ-QGZVFWFLSA-N	494.577	4.211	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	408597105	VXHWZGGCZMEPKL-KRWDZBQOSA-N	495.605	4.012	30	40	JIEB	
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCC(=O)Nc1ccc(F)cc1	408932117	UGGHMACOYAHGLI-OGLMXYFKSA-N	463.509	4.439	30	40	JIEB	
C=CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1N)c1nc(-c2ccccc2)cs1	12591967	KMXXGVDOBBGMDD-UHFFFAOYSA-N	478.603	4.102	30	40	JIEB	
CNC(=O)COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2	16362821	CZRCXPRMWGUDFB-UHFFFAOYSA-N	494.632	4.143	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	19928948	OOFRZLITQGQCQM-VWLOTQADSA-N	477.605	4.156	30	40	JIEB	
Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2ccc(C(=O)N3CCO[C@H](c4ccccc4)[C@@H]3CO)cc21	1772820540	BFUYKHPXWBXKQQ-RRPNLBNLSA-N	491.551	4.168	30	40	JIEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc(F)cc4)o3)cc2)C1	12421260	ZTHBOQXNIKKUJF-MRXNPFEDSA-N	454.527	4.385	30	40	JIEB	
O=C(N1CCN2CCC[C@H]2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97956280	BVMGONMPTJZNKR-ZETCQYMHSA-N	472.245	4.032	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1	20290916	JDYCMYCXQACCES-MZNJEOGPSA-N	464.562	4.026	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2sc3c(c2c1=O)CCC3	3266090	HNYAVRPFJHIFMF-UHFFFAOYSA-N	489.644	4.328	30	40	JIEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1c(F)cccc1Cl	6155993	RBDDOBJKAVBXPW-IERDGZPVSA-N	465.930	4.170	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OC	9261323	VKQCZVQRIPKXMG-OQLLNIDSSA-N	484.290	4.339	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354244	DEFVZBZFYOFTCV-XDHUDOTRSA-N	465.546	4.414	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nc2sc(C)c(C)c2c1=O	12817808	FPPLIWUYMVNQGD-KRWDZBQOSA-N	498.674	4.401	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl	35877260	ZMNPDTCLQHCNDW-QOJFYFMMSA-N	452.334	4.170	30	40	JIEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2	59418478	RLZFYPRWBUTCKK-FQWPPLDYSA-N	495.000	4.017	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Br)ccc21	100874312	CWLGJBWPPKRKHQ-XDOYNYLZSA-N	463.353	4.418	30	40	JIEB	
Cc1cc(C)cc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)NC2=S)c1	409008701	ANJUBKGACMFBDE-YDZHTSKRSA-N	454.555	4.414	30	40	JIEB	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)ccc1O	1082733012	NOGKELOCLVEIJP-HPMPDSITSA-N	472.449	4.229	30	40	JIEB	
CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1	2247868	CLQAFOPDHRWKMX-VZCCZUBFSA-N	456.550	4.081	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4766396	OHUIPELXQNKFEU-BAHGIXHPSA-N	469.578	4.430	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)s1	8921716	YPLLXSOPOYWPGJ-QGZVFWFLSA-N	478.412	4.052	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1	9007706	OBNKJWHTMNZDID-HXUWFJFHSA-N	466.515	4.266	30	40	JIEB	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@@]1(C#N)C(N)=O	9193110	JDNFOGDUUBKQNK-NANFOGFDSA-N	463.537	4.331	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	9635817	QDWOTXCALPKMPC-XMMPIXPASA-N	453.535	4.464	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)nnc1[C@@H]1COc2ccccc2O1	9862750	YEQQFIGBFPGJAA-SZNDQCEHSA-N	462.531	4.007	30	40	JIEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C)s2)c1	12695078	DMVOLUZQHIYEEY-UHFFFAOYSA-N	482.509	4.499	30	40	JIEB	
CCOc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1	18197105	DKWUOJYPUZSSRZ-AOMKIAJQSA-N	461.518	4.489	30	40	JIEB	
C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC	19890702	JMHKLASVBNOMKD-UHFFFAOYSA-N	451.519	4.148	30	40	JIEB	
COc1ccccc1N([C@@H](C)C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Cl)cc1	23077620	IEPUSWMWDNKGGC-INIZCTEOSA-N	469.950	4.443	30	40	JIEB	
C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc(Nc2ccc(Br)cc2)c1=O	28527377	LOFKSLACUUORDY-UHFFFAOYSA-N	487.379	4.409	30	40	JIEB	
O=S1(=O)CCOC(/C(O)=N/c2nnc(SCc3ccccc3)s2)=C1c1ccccc1	31819342	OQWRNSLZGXBGSA-UHFFFAOYSA-N	459.574	4.232	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C	33661044	RBGRAQHWYWORHK-KRWDZBQOSA-N	494.577	4.211	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1	33834342	SXDLDPLSLUKNTA-JLBUNGTFSA-N	476.367	4.015	30	40	JIEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2cc1OC	38655022	SAOFUJRQHLPFQP-UHFFFAOYSA-N	464.953	4.310	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1O	100939253	DRRJTSMXABOCCG-AGYYIJPOSA-N	463.309	4.095	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316625	XLVGKORBZOOFMB-HDLZPDMHSA-N	463.024	4.308	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102931795	DWHSGPVGQLQFBW-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC#N	408719059	IDNGNTJQXWGFEG-JVWAILMASA-N	476.516	4.102	30	40	JIEB	
COc1ccc(Nc2nc(=NCc3ccco3)nc(N/N=C/c3cccc(Br)c3)[nH]2)cc1	408735382	PGCYJLRJVMGOIT-DHRITJCHSA-N	494.353	4.459	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OCC	408935847	OHLABEGHSNVHNK-VRQKRQCLSA-N	498.557	4.268	30	40	JIEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(C)cc1	409109180	ZEKBFJHBYPZZRE-BRJLIKDPSA-N	469.885	4.424	30	40	JIEB	
CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1	409357049	IIBJBGOFILJZAV-UTNLWQBASA-N	465.505	4.002	30	40	JIEB	
COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cccc([C@H]3CCCN3CC#N)n2)n1	585293713	KRSQMKKICSVGND-HXUWFJFHSA-N	492.605	4.102	30	40	JIEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(OC)cc2)cc1)N1C(=O)c2ccccc2C1=O	825190	XAOKWCQTNONPRP-MRAZWZEMSA-N	456.498	4.216	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9370877	HGNBZFCILUIYCN-JOCHJYFZSA-N	460.442	4.395	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)nnc12	9669736	VPZOXUAPKVZRJT-OAQYLSRUSA-N	459.575	4.076	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc(Br)c2)cc1	11914618	HBNVYVWXEZEFAL-FQEVSTJZSA-N	474.351	4.055	30	40	JIEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	16740921	WCOXROPHTDIVGT-DGJSXLQFSA-N	464.996	4.452	30	40	JIEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20149885	VQVZPQRVJJPGNY-DEOSSOPVSA-N	458.562	4.019	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1	20290933	CXIZBGJPZUENPN-HSZRJFAPSA-N	484.980	4.421	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	33834213	IGDLSJVZSKVZCI-WQWSHVPRSA-N	489.568	4.442	30	40	JIEB	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O	409223979	JPIZBPKSBNTGIT-UHFFFAOYSA-N	480.605	4.265	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O	1531310509	YDUWPCAXFFWURM-LSHDLFTRSA-N	450.720	4.361	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OCC)c2)cc1	9302035	BQNOIUMXDAASPF-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
COc1ccc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c(OC)c1OC	12446144	HJZFYMLSRWKWHS-UHFFFAOYSA-N	471.561	4.016	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1	13571415	RVPJZOQAMUDKDZ-HXUWFJFHSA-N	454.866	4.437	30	40	JIEB	
Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(CC#N)cc2)c1	14017757	UHKGKDJLESJPOX-VWLOTQADSA-N	472.570	4.071	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OCC)c2)cc1	16734867	GQNXZSMYEUHGRD-RUZDIDTESA-N	494.588	4.276	30	40	JIEB	
CCOC(=O)N1CCN(CN2C(=O)/C(=N\c3cc(Cl)cc(Cl)c3)c3ccccc32)CC1	19831019	UTDPTRAULVZYQL-QQTULTPQSA-N	461.349	4.192	30	40	JIEB	
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCCc2ccccc2)C1	100157004	WGMXHEYFMBSTGV-UHFFFAOYSA-N	458.558	4.107	30	40	JIEB	
COc1ccc(/C=N\n2c(N/N=C/c3ccc(OC)cc3)nnc2N/N=C/c2ccc(OC)cc2)cc1	100923733	CPMMCORUYHUMAN-BSXPSXDQSA-N	498.547	4.078	30	40	JIEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304977	UOCQHEOTHIBQIF-CHPFSRKTSA-N	496.585	4.462	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102927993	GTUZGIPEGPTIKQ-JBCNATCCSA-N	480.542	4.499	30	40	JIEB	
CN1/C(=C/C(=O)COC(=O)c2ccccc2I)C(C)(C)c2ccccc21	103113397	NAKYXRBIDZBXJE-XDHOZWIPSA-N	461.299	4.329	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1ccc(Br)cc1	408587471	GENBKZLYQOGVOJ-WKBLBQNHSA-N	464.363	4.244	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1	409343876	IDGHTJGVPJBUDN-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1	3639934	MIWPICCFXYYMAA-MBSDFSHPSA-N	481.570	4.086	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	6136549	TWMTZQJILJWXEI-DEOSSOPVSA-N	456.498	4.434	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8921946	MYIBRSBUXHXUBU-NRFANRHFSA-N	487.940	4.177	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1	9339590	VLCZZVFIDAUXQA-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccc5OC)c4ncn3n2)cc1	9411043	WYQHFQWUNSURFR-UVHMKAGCSA-N	456.506	4.253	30	40	JIEB	
COc1cc(/C=N/OCC(=O)NC2CCCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C	12621752	LUCVNSXTIMGTPS-RWPZCVJISA-N	481.593	4.437	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(C(F)(F)F)c1	13424100	RCXWOGXJWBZWPD-WOYCXUPWSA-N	465.453	4.384	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1	16741274	FFZKCQFDLOOTGA-DEOSSOPVSA-N	460.530	4.389	30	40	JIEB	
COc1ccccc1N/N=C1\C(=O)N(c2ccc(C)cc2)C(=S)N(c2ccccc2C)C1=O	16981997	ITMPFKYDHBMPQR-HPNDGRJYSA-N	458.543	4.445	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccs2)nc1C	17180526	NGKBAGRGSKVRHF-MRXNPFEDSA-N	454.529	4.473	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	20105401	OWQWSFNPOJVTAF-UHFFFAOYSA-N	469.950	4.309	30	40	JIEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1	21904654	STFDEWQEXXFJKD-UHFFFAOYSA-N	461.609	4.006	30	40	JIEB	
CCOc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-]	34853869	ZWOAEPCCYFZJKD-HZHRSRAPSA-N	470.507	4.249	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303722	QTBFDBBNRDFULX-GSXJYVHKSA-N	489.833	4.491	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1	101313255	NDVYKEWDGINUQZ-AYWGPLOBSA-N	460.486	4.491	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319256	YWQYTKHILCGYSS-LPIXQNDASA-N	485.675	4.075	30	40	JIEB	
C=CCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1	225925386	JDUOFCDLVCYQLO-UHFFFAOYSA-N	456.619	4.074	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O	254521295	AZOORBVFOWUOJL-FKQRSNBXSA-N	479.602	4.315	30	40	JIEB	
C=CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1	408604779	IEFUIKPTUXVPJL-UHFFFAOYSA-N	452.532	4.337	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1	409086858	XEAYQRQJRHFFEX-DHDJLHHMSA-N	477.358	4.415	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409141499	KATGMKRSHWZKQT-VYDKJLHQSA-N	476.330	4.041	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1	409408528	RBFNOHCWXGWXKV-LATRNWQMSA-N	496.317	4.077	30	40	JIEB	
N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2359138	JUMHGMDKHXAHKV-QHCPKHFHSA-N	481.531	4.446	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@H]2CCCO2)sc2c1CCCC2	6551580	KRMOONFPPNZNOF-MRXNPFEDSA-N	480.619	4.062	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1	9849135	VHMIAXDQUMYQLL-UHFFFAOYSA-N	473.045	4.287	30	40	JIEB	
COc1cccc(C(=O)/N=C2/N=C3C=CC(I)=CN3Cc3ccccc32)c1	15906208	ILPSDODPOMCKDB-HIXSDJFHSA-N	469.282	4.343	30	40	JIEB	
CCOc1ccc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198183	IBEYOYWLDLEKBG-UPCLLVRISA-N	476.533	4.118	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1	32639400	AVEDSXRXYHYZSU-AGYQNBTNSA-N	474.913	4.274	30	40	JIEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](C)C(=O)O	96111495	WCFJCDWCDZAMPA-SYSHUGGOSA-N	461.942	4.058	30	40	JIEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1cccs1	100974386	GZGYGDUELPZCAB-MYRHIGEGSA-N	469.407	4.358	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102564111	WABUPABAGCXXLJ-HOGKFDNTSA-N	460.442	4.373	30	40	JIEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1	102564399	LTDNGLSODXXGNX-IUKMQXEJSA-N	470.525	4.146	30	40	JIEB	
CC1(C)OB(c2ccc(-c3nnc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)o3)cc2)OC1(C)C	169809962	LGFGAXPLFWYXOI-UHFFFAOYSA-N	474.175	4.002	30	40	JIEB	in-vitro
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cc(Cl)cc(Cl)c1	408536006	PMQRQCZTJBQLNK-CQSZACIVSA-N	455.095	4.357	30	40	JIEB	
C#CCOc1c(I)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC	408930678	AOXZBQJGBNQUKU-OFOOKQEASA-N	484.359	4.014	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1Br	409084344	VEMIGCIJJNWSQZ-LCYFTJDESA-N	460.191	4.244	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OC)c1O	409216007	CYPGXHLBFBNCCI-UNOMPAQXSA-N	452.532	4.421	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)O	409312893	NAOWVPXRZGSJCE-AWEZNQCLSA-N	472.339	4.236	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N	2328547	ZJDYGKJCSJBVFG-UYRXBGFRSA-N	456.637	4.090	30	40	JIEB	
CN1/C(=C/C(=O)COC(=O)c2cccc(I)c2)C(C)(C)c2ccccc21	3283287	FOBGOJDYPFPDMH-XDHOZWIPSA-N	461.299	4.329	30	40	JIEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3cccs3)c2c1=O	3446779	RTRVPRMRDGECLZ-UHFFFAOYSA-N	494.623	4.450	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1	4764520	SQXGPCUEEPWHLF-YCASGBEESA-N	467.562	4.184	30	40	JIEB	
C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N	8922413	NZKPPDQGRFZISF-LJQANCHMSA-N	460.607	4.303	30	40	JIEB	
C/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N1C	9553417	QUUFTHXSMCWHPJ-LVVZJAEZSA-N	461.337	4.258	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(C(=O)O)cc1	11990723	KPSCIXLQQPQCMF-LWYOUWALSA-N	488.363	4.294	30	40	JIEB	
O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	13563532	KUPOTAGFICRNSR-MGSLXVHVSA-N	470.437	4.476	30	40	JIEB	
Cc1ccc(/C(=N/C(=S)Nc2ccc([N+](=O)[O-])cc2)NCS(=O)(=O)c2ccccc2)cc1	16291471	KKVDMCHUTIDAMV-UHFFFAOYSA-N	468.560	4.068	30	40	JIEB	
COc1cc(/C=C2/CCC/C(=C/c3ccc(OC[C@@H]4CO4)c(OC)c3)C2=O)ccc1OC[C@@H]1CO1	17110334	BFRORTLKQWFNHQ-JBWGCOCNSA-N	478.541	4.479	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20263719	RAHYOHDADQPFHO-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c(OC)c1	20575791	AHQXQIJUBHPYMC-NDENLUEZSA-N	474.535	4.391	30	40	JIEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(C)c2cc1Cl	20623573	HXTJVQUBJQBBGP-UHFFFAOYSA-N	496.007	4.034	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)cc1	32505165	ZHPRZFDUJNOPDX-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1	100125531	QBHMPUWJMSMWBS-RDTXWAMCSA-N	458.436	4.189	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101101177	AKYDMAGRBMINGI-YDJIHCHBSA-N	466.335	4.158	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	102570675	QXCOTZXKHYUXJJ-SELCWUDQSA-N	485.290	4.086	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1	102865246	XCQQKPHHRMOGJK-NHFXJNLRSA-N	450.516	4.403	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)c1	102868466	UFILZMCIPVWOGO-IUKMQXEJSA-N	494.588	4.010	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1	102884113	CDRZGXBRCRQWSZ-YMMFOPJESA-N	456.498	4.036	30	40	JIEB	
N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1	226004706	VHOGUXVECLBOOM-UHFFFAOYSA-N	484.375	4.150	30	40	JIEB	
CC(C)(C)C1=NN(C(=O)COc2ccccc2C#N)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	408564212	WETCIGNCNAKEHQ-INIZCTEOSA-N	469.357	4.093	30	40	JIEB	
CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(I)c1O	408764341	MIVFDQNEJTZGFS-YBEGLDIGSA-N	496.326	4.296	30	40	JIEB	
COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OCC(=O)O	408988247	RSYVJFXAYVRPLL-RPPGKUMJSA-N	468.531	4.373	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl	409042980	OTMGCHBSBOYYPR-RIYZIHGNSA-N	462.245	4.133	30	40	JIEB	
COC(=O)COc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409277053	AVKVDOJUHHQVLJ-UHFFFAOYSA-N	480.318	4.055	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(OCC)cc1	409360705	REBFCVBLJSMYIZ-UHFFFAOYSA-N	468.579	4.490	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC	409360819	PCGHQPREYALCAX-JAIQZWGSSA-N	470.934	4.344	30	40	JIEB	
Clc1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1	8427590	CQCDPZLBFQUYJD-YDZHTSKRSA-N	488.777	4.314	30	40	JIEB	
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c2)c1	9378649	SMIXZGANIPCUTB-UHFFFAOYSA-N	488.613	4.016	30	40	JIEB	
C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccc(OCC(=O)NCC)c(OC)c3)c12	9672693	AYBQTLWQHLWNGO-ACCUITESSA-N	472.545	4.203	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)n(-c2cccc(F)c2)c1C	9711918	OTFOJEJPYRAVEK-UHFFFAOYSA-N	473.552	4.394	30	40	JIEB	
Cc1c(-c2ccccc2)sc(NC(=O)CSc2ncccc2C#N)c1C(=O)N1CCOCC1	9834681	DPFBIDADVKBBAT-UHFFFAOYSA-N	478.599	4.193	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1	13609731	YDUSVMMPZIAPNI-UHFFFAOYSA-N	458.518	4.267	30	40	JIEB	
COc1ccc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c(OC)c1OC	14920179	PANJVTZIAIIMRJ-UHFFFAOYSA-N	476.577	4.121	30	40	JIEB	
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(N(CC)CC)cc1	19723301	GBFVLHNWHKULQW-FYSHCQJKSA-N	482.621	4.488	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302337	ZFOWRQGEGODGTA-HDLZPDMHSA-N	463.024	4.308	30	40	JIEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	102549771	NHEVPMVVLMAKBN-NPJIAGGLSA-N	494.588	4.010	30	40	JIEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1	102736593	ONTBGVXSBCAWPP-GHNGSUTGSA-N	455.923	4.443	30	40	JIEB	
N#C/C(c1ccccn1)=c1/s/c(=C\c2cccc(Cl)c2Cl)c(=O)n1-c1ccccc1	105818733	PXVMAKMBQAEKOB-KELYRIONSA-N	450.350	4.152	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)cc1	409315687	JQLMUXQUYYUUMM-HNNXBMFYSA-N	486.366	4.324	30	40	JIEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	409342185	AJUTXXVRQBWIPB-UHFFFAOYSA-N	474.970	4.445	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1	4067074	DCIXLNUOWUEUQF-IBGZPJMESA-N	462.340	4.251	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1OC	4787524	JWFRGYQBBVSKEK-XFEAKLGESA-N	497.588	4.193	30	40	JIEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	14087964	AUOKFYMOHUCICC-UHFFFAOYSA-N	459.915	4.336	30	40	JIEB	
Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3cc(C)n(Cc4ccco4)c3C)cs2)c1C#N	14231275	PPXATBQPNBFSLH-UHFFFAOYSA-N	479.587	4.469	30	40	JIEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	20454934	ZGOJSHLWRNPVLU-UHFFFAOYSA-N	493.423	4.194	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973653	RAZDMTZBEYFSHK-SOMGSRHFSA-N	453.520	4.221	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301358	PYONLGQLJJKDSY-ZILRHYJXSA-N	492.066	4.030	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1	101502796	BYLWVIPRQFSBEA-MOBKVPTQSA-N	457.442	4.180	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C)o2)nc1C	102526722	AZSHYXSFLBGCFO-HVESIFNPSA-N	452.488	4.156	30	40	JIEB	
CC1(C)[C@@H]2CC=C(/C=N/Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])[C@@H]1C2	102982343	DMMOUGSBZRBCMP-LMZQSVJRSA-N	484.534	4.484	30	40	JIEB	
C#CCOc1cc(Br)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408792138	IOTWOVSVOMRTTM-NRFANRHFSA-N	494.341	4.211	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)cc1OC	408809076	HNOIXUVBNXIPCU-BOPFTXTBSA-N	487.331	4.060	30	40	JIEB	
CN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O	409064424	GZZMXICAUFDIEM-UHFFFAOYSA-N	463.555	4.498	30	40	JIEB	
C[C@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O	409307596	VQCWUQQUFBFWCU-HNNXBMFYSA-N	464.478	4.087	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OCC)c1	409321108	RQXYPXXTDFPGOE-HNNXBMFYSA-N	486.366	4.324	30	40	JIEB	
CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc(C(=O)N(CC)CC)c1C	2098473	MZLBJHIMRWGJDD-UHFFFAOYSA-N	480.402	4.487	30	40	JIEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O	3646389	WARKXAVQHIGKQH-MRXNPFEDSA-N	484.339	4.045	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9272825	FSEYWSSIBVQTFD-JOCHJYFZSA-N	457.442	4.336	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2Cl)cc(OC)c1OC	10059655	AFZLUDDLQDUTDZ-DMZKTXOQSA-N	466.925	4.373	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1nccs1	12378245	HHQSQGZPARWMIX-PWNVGIJBSA-N	451.371	4.052	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	13548773	BFJIZRPHXBMIKB-OAQYLSRUSA-N	495.557	4.434	30	40	JIEB	
COc1ccccc1[C@H]1[C@@H](Oc2cccc(C#N)c2)C(=O)N1Cc1cccc(N2CCCC2=O)c1	48288888	IUOOVKPSBULGQS-RRPNLBNLSA-N	467.525	4.225	30	40	JIEB	
Cc1ccc(C)c(NC(=O)CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)c1	58170516	HQAMANJHZHBNLS-UHFFFAOYSA-N	471.586	4.336	30	40	JIEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21	101261960	LPSNVXYIFHFTSR-NGFLQPEYSA-N	488.034	4.133	30	40	JIEB	
Cc1cc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])cc1C	408917851	BYMJJXJGPGIHAH-QULSYZCUSA-N	466.493	4.135	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1	409353348	JJQDVMWHYUPNMP-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409376009	SAVIKFSSTOXJBP-FSJBWODESA-N	451.748	4.399	30	40	JIEB	
C#CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC	1531216020	UGVQHAKQTMPWLT-QFEZKATASA-N	468.351	4.359	30	40	JIEB	
COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2ccccc2c1=O	9508692	DEMNPXOOVZDXKJ-UHFFFAOYSA-N	456.527	4.056	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1OC	9634644	BGKHIFNFGASPFT-CQSZACIVSA-N	469.523	4.176	30	40	JIEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C(\O)CSc1nc(C)c(C)n1C1CCCC1	9794464	MGYCWUGQYAIJQH-UHFFFAOYSA-N	492.667	4.325	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	17124024	LCXYPQUUYRYCMR-DEOSSOPVSA-N	483.561	4.272	30	40	JIEB	
C=CCn1c(O)c([C@H](c2ccc(Cl)cc2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c(O)nc1=S	17194696	UKBXMBXMXSOICH-CYBMUJFWSA-N	490.994	4.154	30	40	JIEB	
Cc1ccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCCCN4)cc3)cs2)o1	31878398	JSHGOGKSGMTNGW-UHFFFAOYSA-N	472.592	4.144	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	36638757	MANCFNNYXWECCR-OVOSFEKISA-N	454.923	4.006	30	40	JIEB	
N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55414548	SHZVXTFSMPGJAZ-HSZRJFAPSA-N	469.589	4.435	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)CC1	61997584	XVZKHNJQQWAJGA-NPBASNHRSA-N	459.030	4.297	30	40	JIEB	biogenic
CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	101203148	NTZYRNMWDDLBAP-SDHSZQHLSA-N	453.498	4.398	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1	102169368	XCCWGFSQRPTHEJ-SBXHHDGASA-N	457.530	4.442	30	40	JIEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1OC	102684654	HONDFYREOJCUPU-ZJOUEHCJSA-N	487.604	4.095	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1Cl	102873687	XYRIGSZKJJNAAG-ZHHPLPSFSA-N	495.963	4.456	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1	102891715	IPPDUPPLESCCDC-NXLSWJSLSA-N	466.578	4.335	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCN2CCCC2=O)C1=O)Nc1cccc(Cl)c1	102931072	WUEBOKMKBOZUOH-QJOKQGFGSA-N	485.009	4.313	30	40	JIEB	
C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccccc1	408566596	FRLGPQIDOHZKRD-IBGZPJMESA-N	473.352	4.460	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1Cl	408723111	NETPVGPCOUZXJC-BUNQWXQHSA-N	462.933	4.459	30	40	JIEB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	409019417	IYNUNFYBWYTVRL-VRCTWVPOSA-N	466.515	4.134	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1	409086873	XEAYQRQJRHFFEX-PIQXZSTJSA-N	477.358	4.415	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccc(OC)cc1	409364045	WANZZUJPMWTKCG-UHFFFAOYSA-N	466.563	4.437	30	40	JIEB	
COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccc(C#N)cc4)cc3)no2)cc1	585152264	HWIHZPATIWBHGQ-UHFFFAOYSA-N	488.525	4.299	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1	9186598	DMLMMSJHAKTADV-DEOSSOPVSA-N	464.562	4.179	30	40	JIEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	9470876	NDFPCTZHDDRKCA-VWLOTQADSA-N	470.525	4.302	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	11859779	KRDGUVIZJZTWGN-WOQKIPMBSA-N	481.368	4.435	30	40	JIEB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1	12607232	GWRVUKORRVBDJP-VWLOTQADSA-N	461.587	4.122	30	40	JIEB	
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc([C@@H](C#N)c4ccccc4)c(Cl)c3)ccc21	12941709	FGZATTWMWVJHPU-SFHVURJKSA-N	453.907	4.241	30	40	JIEB	
Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	13081037	FBWDSXRQASHHNR-QFIPXVFZSA-N	493.585	4.012	30	40	JIEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccccc1C(F)(F)F	14944695	FGSXXPJBZQWKOH-YVHKJVDXSA-N	457.448	4.499	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1	20132247	PEFHAWJZCMWVSJ-NRFANRHFSA-N	471.623	4.469	30	40	JIEB	
CCOC(=O)c1sc(S(=O)(=O)/N=C(\O)CCc2ccc(CC)cc2)c(C(=O)OCC)c1C	40129767	YSHAEPBVNOMSHK-UHFFFAOYSA-N	481.592	4.250	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1	100918746	ATRNFVLPZPTVNM-AQTDBHCXSA-N	497.573	4.356	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1Cl	102877800	DYIHEPFQAZBIOK-HOGKFDNTSA-N	481.936	4.066	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)s1	102881718	CTBJFYFIAQDRFK-GHNGSUTGSA-N	456.955	4.122	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1Cl	102883611	VTVYYXIBJUCCAT-AYWGPLOBSA-N	495.963	4.456	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)ccc1Cl	108503576	YSGBUGGZJUTBAQ-NIJVWXFISA-N	452.894	4.308	30	40	JIEB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C#N)c1	222800715	AEBVEVZEMGYRDF-UHFFFAOYSA-N	455.923	4.338	30	40	JIEB	
COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1	408551232	JPGUNOLHCUUVRG-SCDVKCJHSA-N	495.100	4.432	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1O	409070495	YNOSJIUHMPTVHC-UHFFFAOYSA-N	451.519	4.017	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C1=O	409123693	DIWIKHHIGQNVRT-RQZCQDPDSA-N	488.294	4.024	30	40	JIEB	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	847284	UABKDDFOJCGEED-JOCHJYFZSA-N	454.479	4.167	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3	1251184	YUZBGKYUTURYEY-QGZVFWFLSA-N	455.605	4.472	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9419785	YBCNEJUOOKCDIR-RFFAMIBHSA-N	493.050	4.363	30	40	JIEB	
O=C(/C=C1\S/C(=N\Cc2cccnc2)N(Cc2cccnc2)C1=O)Nc1ccc(Cl)cc1	9892274	GUIAJQUADOERKO-PQHUPVKOSA-N	463.950	4.284	30	40	JIEB	
N#Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)n2)cc1	10187170	RXPYKYBNQQPAHZ-HNNXBMFYSA-N	479.008	4.188	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	13427150	DVLPRJWZSOCHFD-RUZDIDTESA-N	496.604	4.331	30	40	JIEB	
COCC/N=C(\O)CN1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1	14141418	SFPARKZATSPCHY-UHFFFAOYSA-N	461.591	4.236	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1	16310062	WHYXZHNFAHHZOR-YDZHTSKRSA-N	459.911	4.165	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccs1	20390067	KASKFUWBFLTIPN-QHCPKHFHSA-N	462.571	4.467	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccc(F)cc2)c([N+](=O)[O-])c1	34890644	XATQMYNSDDYMMJ-UCQKPKSFSA-N	458.471	4.379	30	40	JIEB	
CCOC(=O)CCN1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1	62620581	WVEZQEKMWUJPAX-VOKWCDJLSA-N	495.572	4.026	30	40	JIEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907009	JNVAHMSLSQXLSL-QSUPNAQPSA-N	472.626	4.148	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1	101288361	HLHQSQKMAOTZRQ-WOOAAIBNSA-N	494.525	4.412	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102692878	MUQNEGYJTLQBIH-NHFXJNLRSA-N	482.876	4.058	30	40	JIEB	
Cc1cc(O)nc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)n1	225247014	OFBZRAHHRQPVIF-HSZRJFAPSA-N	462.531	4.383	30	40	JIEB	
Cc1cccc(CN(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(Cl)cc2)c1	226019183	AZLWGSFOBLBGNZ-UHFFFAOYSA-N	453.951	4.350	30	40	JIEB	
C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408566777	ORYZWFXZCGSNHE-PYTYSOFPSA-N	483.952	4.358	30	40	JIEB	
C#CCOc1cc(Br)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408792139	IOTWOVSVOMRTTM-OAQYLSRUSA-N	494.341	4.211	30	40	JIEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O	409076008	WIRGAHMNJHXZDB-MDWZMJQESA-N	460.733	4.267	30	40	JIEB	
COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)cc(Br)c1OCc1ccc(C#N)cc1	409326332	AJMSCFBAFZIEMW-SREVYHEPSA-N	499.277	4.188	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(F)c([N+](=O)[O-])c3)C[C@@H]1C)C2=O	888089253	QZMGMUCNBLRWTA-MGUXCZDKSA-N	476.844	4.323	30	40	JIEB	
COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531114852	XXZWEOKNAZQZFK-JJFYIABZSA-N	459.300	4.256	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1	1531303411	JTGVPJITXZNZPN-JZCUADNKSA-N	469.383	4.391	30	40	JIEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(N)=O)cc2)c1	2631129	HTHIEJSQUUSRJS-UHFFFAOYSA-N	469.950	4.073	30	40	JIEB	
CNc1nc(N/N=C/c2cc(OC)c(OC)c(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1	6136069	LOFIMRAOOUVCDG-KBKYJPHKSA-N	477.447	4.148	30	40	JIEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	6150954	PSRRFKCGNLOFKS-STBIYBPSSA-N	457.582	4.425	30	40	JIEB	
COc1ccc(CC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1	8384208	YOZXPHBQYDRZKJ-MRXNPFEDSA-N	458.374	4.394	30	40	JIEB	
Cc1nn(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)cc2)c(C)c1Cl	9248592	SXGQIRXCLOVXGN-UHFFFAOYSA-N	454.889	4.385	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	11690823	NEUROGNGJRIIEB-BGABXYSRSA-N	469.545	4.159	30	40	JIEB	
COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1OC(C)=O	13940953	GCAMBJBNUHSMBJ-AFPJDJCSSA-N	467.334	4.365	30	40	JIEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC	14133461	LKMYAPBEAVHJKP-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	19727322	ZPGIEKONTDXIEL-RIYHHTFRSA-N	455.551	4.040	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639259	ZCCIMUBLUOKRMF-QVYPKILJSA-N	469.415	4.228	30	40	JIEB	
COc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(Nc3ccccc3)n2)cc1	36020504	SOISRKNJSNMMRK-ZVHZXABRSA-N	472.465	4.427	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310500	OARLDOCOHXWXBQ-LYZDYTFKSA-N	472.632	4.100	30	40	JIEB	
C=CCOc1ccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1OC	408725137	CYVUPKWJILISOG-OVVQPSECSA-N	467.533	4.222	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC	409033594	MGUZWZAUTKECHZ-ONAMSPKSSA-N	468.753	4.395	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O	409053809	QCOSBUPZHZSRIT-ZHZULCJRSA-N	467.543	4.264	30	40	JIEB	
Cc1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(I)cc43)S2)cc1Cl	2094229	VQAAUHHAHNBKHU-PFONDFGASA-N	495.729	4.467	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	9464865	WYWJOSQAHCWUHM-DEOSSOPVSA-N	472.497	4.030	30	40	JIEB	
CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCC(=O)OC	10119119	GZHKVOCRCFHRHU-FOKLQQMPSA-N	455.736	4.177	30	40	JIEB	
C/C(NC(=O)c1ccc(C(=O)N/C(C)=C2\C(=O)C[C@@H]3[C@H]2C3(C)C)cc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	12876592	PMLGGWDNKDLHNU-WMNHHFJNSA-N	460.574	4.184	30	40	JIEB	biogenic
CCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1	13388796	JQDMJTDPDZBWJZ-YPKPFQOOSA-N	452.536	4.101	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	17124027	LCXYPQUUYRYCMR-XMMPIXPASA-N	483.561	4.272	30	40	JIEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	20111973	YHJPNBDVCRPNFB-UHFFFAOYSA-N	493.423	4.194	30	40	JIEB	
CCOC(=O)c1c(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)sc2c1CCCC2	27788773	ZWROXFJICQLNRU-UHFFFAOYSA-O	464.611	4.453	30	40	JIEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1OC	36628957	WXMZPQSXYLGPGU-PKNBQFBNSA-N	458.518	4.005	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102867517	VEAJDPQPRDKMOX-ONDFOOFZSA-N	471.557	4.281	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	107673286	NJNHWJAUBABKIN-LJQANCHMSA-N	493.633	4.240	30	40	JIEB	
C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc1OC	408632566	JQSBKDVAMSXJRM-UUYOSTAYSA-N	495.557	4.221	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	409136243	XYSVKEQZZPDJHH-UHFFFAOYSA-N	483.977	4.090	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409286426	WEKSXNSAWGBIGI-UHFFFAOYSA-N	483.322	4.259	30	40	JIEB	
O=C1/C(=C/c2cc(I)c(O)c(I)c2)Cc2ccccc21	409369170	GHIXKUYIEMFDPU-VZUCSPMQSA-N	488.062	4.424	30	40	JIEB	
COC(=O)Cn1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	1531384876	MSGALXADXGZJMV-LQKURTRISA-N	450.498	4.382	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4767529	MGBCAJULMOMBDL-HNKPZJSLSA-N	469.578	4.432	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1	9124661	RBAKUQOKKHKIOS-XCLFUZPHSA-N	476.510	4.036	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OCC	9232947	XHFUVZJDMDYXOE-XSFVSMFZSA-N	470.572	4.205	30	40	JIEB	
CC/N=C1/S/C(=C/c2cc(I)c(OCC)c(OCC)c2)C(=O)N1CC	9324087	XFMNOJKICVODGX-AXMBFVIUSA-N	474.364	4.401	30	40	JIEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c(C#N)c2c1CCC2	9410165	HVVQOIWUYXFHPB-UHFFFAOYSA-N	453.590	4.479	30	40	JIEB	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)CO/N=C/C(=O)Nc2ccc(C)cc2)cc1	9466258	SJZYISDNZCVAQO-JVWAILMASA-N	474.517	4.226	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1	10187192	LPBDZWDDPILMOM-BXUZGUMPSA-N	470.041	4.251	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	12140169	RPKGGJIMNUKCEP-OAQYLSRUSA-N	458.967	4.450	30	40	JIEB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)sc(C)c1C	13150068	DJSMQGXXXUPZQL-MDZDMXLPSA-N	498.479	4.394	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16737350	XUNBZIFAOMUMFE-HSZRJFAPSA-N	463.486	4.474	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1	16741627	FQOVJYUQCSLRQW-XDHUDOTRSA-N	462.590	4.447	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1	32682233	DJBVLTVGTOIFEH-SFHVURJKSA-N	460.515	4.171	30	40	JIEB	
COc1ccccc1Nc1nn(CN(CCN(C)C)Cc2ccc(C#N)cc2)c(=S)s1	62580001	MMIHWVOFSBMXRG-UHFFFAOYSA-N	454.625	4.319	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102883850	MWKUILXNZBERSD-JBCNATCCSA-N	451.548	4.245	30	40	JIEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1	197695189	GZJSKMPYXLUATL-QVOHLBINSA-N	474.585	4.331	30	40	JIEB	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O	409069036	UINAZQJPKUJMCN-UHFFFAOYSA-N	460.324	4.043	30	40	JIEB	
C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409364368	WPLHTLOPXJUFMK-UHFFFAOYSA-N	468.604	4.415	30	40	JIEB	
CC(C)(C)OC(=O)N1CCC([C@@H](OS(C)(=O)=O)c2c(F)cccc2Br)CC1	725327905	VLUQEQQSAOZQTN-MRXNPFEDSA-N	466.369	4.253	30	40	JIEB	
Cc1cccc(-n2c(C)cc(/C=c3/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc4ccco4)c3=O)c2C)c1	3260706	JGXNDTXKJAVIOT-NXVCEBPKSA-N	499.636	4.385	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl	3631467	ZMNPDTCLQHCNDW-KAWXRDEMSA-N	452.334	4.170	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	9160613	JTBSIKFGGOFLGC-RUZDIDTESA-N	478.589	4.022	30	40	JIEB	
COc1ccc(Cn2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	9257310	ZNNFMDSCROMXRU-CQSZACIVSA-N	468.608	4.051	30	40	JIEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2)c([N+](=O)[O-])c1	12528687	NXHYRBMRCYNTLI-SKRBABGKSA-N	466.475	4.205	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(F)c2)cc1	16733129	PMBUYKMWXATDBV-QHCPKHFHSA-N	452.526	4.311	30	40	JIEB	
Cc1cc(C)nc(N/C(=N/C(=O)COc2cccc3cccnc23)NCCc2c[nH]c3ccccc23)n1	18077333	LNCSFUFEDAUDEK-UHFFFAOYSA-N	493.571	4.329	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC	18197808	BJGCNFDIJAUFKP-FPTDNZKUSA-N	466.925	4.373	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I	19314528	DWZVZHVVOWYSTF-SFHVURJKSA-N	465.331	4.458	30	40	JIEB	
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(Cl)c([N+](=O)[O-])c1	19727585	ZYVYFMISIQIXLC-AROABOAQSA-N	490.940	4.203	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1C	19928772	SGGMSQKLVHXOQB-QHCPKHFHSA-N	452.526	4.229	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	19938504	CBUCKVOEBHIPQJ-CJAUYULYSA-N	476.573	4.105	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1OC	20057931	OQAJTDYWBJBODN-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC	26841892	VWHKSUMLFSOJOG-RCCKNPSSSA-N	493.610	4.464	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)c1	32505155	YBKHSINFRSAXCP-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3c(C)cccc3C)N(C[C@@H]3CCCO3)C2=O)c1	105758124	JYRXMAVEJIHHKC-MDQCZIBWSA-N	497.617	4.460	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br	169693568	MACSDEBOEJJHDL-JGAQIPAXSA-N	490.394	4.404	30	40	JIEB	
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccc(F)cc2)c2ccccc12	225923304	NJXJAVKVIHNNLF-UHFFFAOYSA-N	456.539	4.380	30	40	JIEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	409069836	ARSQRFXJMDQVBX-UHFFFAOYSA-N	455.463	4.030	30	40	JIEB	
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1O	409152359	IWOBSUIZBCIFOK-LZYBPNLTSA-N	492.294	4.114	30	40	JIEB	
CCOC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409280003	IZZNLSFURQPPFD-UHFFFAOYSA-N	478.505	4.177	30	40	JIEB	
Cc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc(C)c1O	409372753	IYOAISCIVCEVKR-IYAWTGHFSA-N	451.592	4.335	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	828339	XZAHUDXDUCBUOK-LQDNNDEMSA-N	458.311	4.199	30	40	JIEB	biogenic
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1	8898352	SWENVGRTTSFRNL-OAQYLSRUSA-N	487.387	4.480	30	40	JIEB	
Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c1	9206093	HBFGWKOQWXLVHN-FQEVSTJZSA-N	464.595	4.084	30	40	JIEB	
N#Cc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	9960501	LCFNMTZPBUEDPN-UHFFFAOYSA-N	486.899	4.375	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12296247	TYKFEXUMKYRDSZ-UGJBIRKRSA-N	451.611	4.394	30	40	JIEB	
O=S(=O)(c1cccc(/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1)N1CCCC1	12558465	MEWKVUBTASBPGZ-OVVQPSECSA-N	457.559	4.469	30	40	JIEB	
CC(=O)C1=C(NC(=O)c2ccc(C(=O)NC3=C(C(C)=O)[C@@H]4[C@@H](C3)C4(C)C)cc2)C[C@@H]2[C@H]1C2(C)C	101006226	JENCSNWZIBSBHC-IMWWXNSKSA-N	460.574	4.184	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)cc1	101288063	JVXQQVDCYNMBHR-SBXHHDGASA-N	456.498	4.277	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102881172	UNXWWEVPUZHXHK-WOOAAIBNSA-N	465.487	4.466	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118918636	MQOLTHRQNSEHNK-KRUXXYKVSA-N	496.648	4.453	30	40	JIEB	
CCOC(=O)[C@@H]1C[C@@H]2/C(=N/OCc3ccccc3)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1	226086556	LCIVXYOPIGQQCY-BMURCQKOSA-N	484.618	4.453	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1Cl	408723117	NETPVGPCOUZXJC-YFGRFBBTSA-N	462.933	4.459	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N	408774604	PUAIZOMXTZEXRT-LDADJPATSA-N	480.318	4.055	30	40	JIEB	
CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCC#N)c(I)c3)S2)cc1	408778042	PFORONNAIHJICP-JKALPCAWSA-N	491.354	4.356	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC(C)C)c2ccccc12	409290928	NZINNGAOMKJETI-UHFFFAOYSA-N	481.350	4.256	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc4c(cc3[N+](=O)[O-])OCO4)cc12	409308442	XIDPMPWQRKDRLW-UHFFFAOYSA-N	484.424	4.337	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl	409345969	LZBCYKAUALJRRV-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)OC(C)C	409403101	KQVIJHQGLYWXBF-UHFFFAOYSA-N	471.513	4.285	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1OC	604405129	XCNOMXCCEDBAGC-UKDAFGSXSA-N	472.449	4.490	30	40	JIEB	biogenic
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1	2403031	LNSVNMYEVNRYCJ-LQKURTRISA-N	468.561	4.429	30	40	JIEB	
O=C1C(Cl)=C(N2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	2407453	KPOVWQOQQLWVRF-QFIPXVFZSA-N	482.923	4.412	30	40	JIEB	
O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	3283808	HLWXEWYVRUJQIV-UHFFFAOYSA-N	470.378	4.262	30	40	JIEB	
COc1ccccc1-c1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)n1-c1ccc(Cl)cc1	3408567	FONMEEFVUKRQKE-HSZRJFAPSA-N	467.982	4.497	30	40	JIEB	
COc1ccc(C(=O)/N=C(\NCCc2c[nH]c3cc(OC)ccc23)Nc2nc(C)cc(C)n2)cc1	8758412	ZJFBZGXCQHRNOJ-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	8836775	ZQSVCMKMDDOEOE-XMMPIXPASA-N	496.991	4.205	30	40	JIEB	
CN(C)c1nc(N/N=C\c2c(Cl)ccc([N+](=O)[O-])c2Cl)nc(Nc2ccc(F)cc2)n1	8872973	DJOLDLCAEHCNEH-AFPJDJCSSA-N	465.276	4.481	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1OC	9429755	VFNYNPCHDYTYEW-QHCPKHFHSA-N	456.502	4.120	30	40	JIEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(F)cc1	9851371	CNPDMKMHZACLST-VGLIXDPASA-N	483.306	4.020	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(SC)cc2)cc1OC	18199075	YRVKTWPYTZMKLG-OYHNWAKOSA-N	463.563	4.015	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCC)cc2)cc1	20263605	WGMNEMJMOBNOCR-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F	20288914	CWCNVKIGFZRSCM-HJPURHCSSA-N	452.526	4.069	30	40	JIEB	
Cc1cc(N(CCC#N)C(=O)Cn2cnc3ccc(Br)cc3c2=O)ccc1Cl	31692423	JRQKQKOGXRLNRW-UHFFFAOYSA-N	459.731	4.068	30	40	JIEB	
Cc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(I)cc1	34707119	NUOPXYCZWSVXOZ-NHDPSOOVSA-N	461.263	4.448	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	101057215	PGVZQTSFWYDKJQ-LFVOPCPISA-N	480.274	4.379	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccc(Cl)c2)nc1C	102727896	JXVRYFQBDUILDZ-IBOXJLQUSA-N	472.906	4.419	30	40	JIEB	
COc1ccc(/N=C2\S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CCN(C)C)cc1	102925156	WWGKYTVOQWOYFW-DNLCFCFBSA-N	460.943	4.422	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3c(C)cccc3C)N(C[C@H]3CCCO3)C2=O)c1	106391032	JYRXMAVEJIHHKC-DSBJRBDRSA-N	497.617	4.460	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	108282922	PZLWHPMSVNNNMR-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1	408623551	RWJAQQUPZDHHOA-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(Br)c1	408744244	ZDKAITJQNFDQQB-UWPAOYMWSA-N	450.745	4.177	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O	408803738	SXSPGORPOARGDA-MHWRWJLKSA-N	473.710	4.089	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC	408814166	OBFLLHZYBJGESF-NTUHNPAUSA-N	479.703	4.334	30	40	JIEB	
COc1cc(Cl)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O	408929273	UBEIIPXKGYFZAL-QLIPUSLZSA-N	459.955	4.125	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1	409334369	XEYHMOHSOJPBRJ-OAHLLOKOSA-N	455.971	4.339	30	40	JIEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(F)c1	409346294	JUIBVMUQNWQRCW-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	606422447	KLUPXHHTMUYQLG-UHFFFAOYSA-N	484.581	4.309	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(SC)cc1	1424202	UTYNTKQEIVSPJB-NDXORKPFSA-N	483.611	4.404	30	40	JIEB	
CCCCCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	8816879	HMSBPBPCDKXHAR-WPWMEQJKSA-N	474.565	4.029	30	40	JIEB	
COc1ccc(N2CCN(c3ccc(C(=O)Nc4cccc(C#N)c4)cc3[N+](=O)[O-])CC2)cc1	9119356	ACDSCHNNVJAVKG-UHFFFAOYSA-N	457.490	4.054	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)N2CCCCCC2)CC1	9620409	BASUNHSVRJORTO-SFHVURJKSA-N	456.656	4.330	30	40	JIEB	
COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1Cl	9662813	PUEUHSBNNXFLNO-UHFFFAOYSA-N	485.949	4.306	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCCC)cc2)nnc1-c1ccncc1	10492187	YQQOYJUMSPUJBT-UHFFFAOYSA-N	451.552	4.214	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634908	NGIFYCBOJMMOEW-OBVRQNTFSA-N	454.923	4.150	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCc2cccc([N+](=O)[O-])c2)cc1Br	33730468	TUQRAXNUPVFQOT-SSDVNMTOSA-N	481.372	4.153	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c1	102883227	QNXQMMLLFPXFNF-MRJHHRETSA-N	479.330	4.475	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102885808	QFNYVJSQLFWWRX-ONDFOOFZSA-N	487.556	4.117	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1Cl	102929285	FBYOLDJZZINOLX-MOBKVPTQSA-N	465.937	4.447	30	40	JIEB	
O=C(C[C@H]1S/C(=N\c2cccc3ccccc23)N(CCN2CCOCC2)C1=O)Nc1ccccc1	102961345	NJUOUNYJDPOKSL-MLNTVTBVSA-N	488.613	4.132	30	40	JIEB	
COS(=O)(=O)c1ccc(C)cc1[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1	263584724	ZZZAMCALANSIPA-PZJWPPBQSA-N	483.373	4.475	30	40	JIEB	
COc1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1	408966307	ZMGNZUXXURBALF-UDIJICLVSA-N	466.300	4.239	30	40	JIEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1O[C@@H](C)C(=O)O	409232167	HFIBESBPZRJJLW-OHHXFYISSA-N	482.558	4.330	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N	409308983	ZVKTWEYWUAOIIT-UHFFFAOYSA-N	499.365	4.258	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(OC)c(OCC)c1	679497	LZJCNGMVWCNQQK-QGZVFWFLSA-N	494.382	4.347	30	40	JIEB	
N#Cc1c(NS(=O)(=O)c2ccc(F)cc2)n(Cc2ccccc2)c2nc3ccccc3nc12	2317406	XJHUNEJMQRGVHP-UHFFFAOYSA-N	457.490	4.444	30	40	JIEB	
CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C	8951430	KKNJIIOHHAFLES-ANKPHQHTSA-N	475.434	4.128	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)ccc2O1	9292605	NVPZWFWRNFXONL-MWTRTKDXSA-N	461.493	4.014	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	9375220	WQWPTEUCFQTTSA-DEOSSOPVSA-N	487.512	4.315	30	40	JIEB	
C#CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC	13567256	OZCYJXOTXRGJGS-DXPJPUQTSA-N	471.557	4.263	30	40	JIEB	
COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C#N	14269528	ZJVMALJJCLASCS-UHFFFAOYSA-N	469.158	4.219	30	40	JIEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(C#N)cc1	16195417	WQMPJNZZEQOOEI-AFPJDJCSSA-N	476.377	4.103	30	40	JIEB	
COc1cc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccccc4)c(N)c23)cc(OC)c1OC	19890064	SGNGWCDSJQSBSS-UHFFFAOYSA-N	475.530	4.277	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl	20229692	OTDBQUWHPISIDK-IBGZPJMESA-N	493.785	4.251	30	40	JIEB	
N#C[C@@H]1C(O)=NC(N2CCC(Cc3ccccc3)CC2)=NC12CCN(Cc1ccccc1)CC2	20673316	CBSHOVYDIOQIJJ-RUZDIDTESA-N	455.606	4.442	30	40	JIEB	
CCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O	33114455	ABUIRUWHLUZLJH-UHFFFAOYSA-N	457.559	4.414	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1Cl	33449010	APTWQXQVLVMRPE-AUWJEWJLSA-N	460.229	4.420	30	40	JIEB	
C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)c(OC)c1	101231599	TZZIRQYYFOXOEL-WOOAAIBNSA-N	458.308	4.074	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1	102554359	GNYDRSCVTREABD-ZHHPLPSFSA-N	461.470	4.071	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1	102891935	OZLFTXUISXFCRP-NPJIAGGLSA-N	486.524	4.264	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1	102897040	GBJVIIRMRUUBIG-IUKMQXEJSA-N	486.524	4.264	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)c1	104232780	MWJPRLQPPHSTEO-IUKMQXEJSA-N	496.604	4.173	30	40	JIEB	
Cc1cc(-c2ccc(/C=N/Nc3nc(=NCc4ccccc4)nc(N(C)C)[nH]3)o2)c(C)c([N+](=O)[O-])c1	408718526	VKEDLQFGIPVTIG-JFLMPSFJSA-N	486.536	4.203	30	40	JIEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408761090	HQARMVCRJPGQKK-ZHZULCJRSA-N	481.511	4.254	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(Cl)c1OCC(=O)O	408960955	KFQHFAJHGYCQEY-LICLKQGHSA-N	462.911	4.102	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O	409051001	GNNJHWCSHBJYCE-UYRXBGFRSA-N	467.543	4.182	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	409130656	UBIKWVPADZHOBP-UHFFFAOYSA-N	477.586	4.053	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1	409308110	WGIBKQNQYDASBM-UHFFFAOYSA-N	452.268	4.049	30	40	JIEB	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	2663592	LHVAYBFJTTVSPI-UHFFFAOYSA-N	452.536	4.153	30	40	JIEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C#N)cc2)c1	9580363	QLQSPEGFDGOSIR-UHFFFAOYSA-N	469.950	4.444	30	40	JIEB	
O=C(CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9634901	GPMZHEWMEVLYOT-UHFFFAOYSA-N	456.593	4.118	30	40	JIEB	
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2	13769211	WPFYPVCUHWOYSH-RUZDIDTESA-N	486.490	4.412	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1	19898567	NGFNQNJAGHWJNA-CRICUBBOSA-N	483.586	4.317	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32507366	ZCBBMRUXZINPBZ-XWFMMPOZSA-N	489.833	4.491	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1	35164129	BLUMZRJWJYFERW-QHCPKHFHSA-N	487.468	4.499	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	35493937	YLGZIVFTZIXXIM-XPCWVFPASA-N	485.665	4.103	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1	100125548	QBHMPUWJMSMWBS-KSSFIOAISA-N	458.436	4.189	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1	100822387	RYVRPCQNGCQISY-QYQHSDTDSA-N	460.511	4.318	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1	101287162	ANNBZWZNSNNUMY-NXLSWJSLSA-N	472.497	4.290	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)c(C)c1	102438598	OGNBIQFFDQFXLB-AYWGPLOBSA-N	474.513	4.038	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	102570683	QXCOTZXKHYUXJJ-GHNGSUTGSA-N	485.290	4.086	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1	102868544	VCRYHCPJVJOFPM-IIHDFJPDSA-N	470.525	4.426	30	40	JIEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(C(=O)O)cc1	408748486	AWZQYSHGHNRFOV-VROXFSQNSA-N	456.842	4.375	30	40	JIEB	
Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)S1	408858329	YGZKYDAUEVFZME-LPYMAVHISA-N	495.004	4.354	30	40	JIEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1CC(=O)Nc1ccc(F)cc1	409352178	ZDAVMPVPHTXLHU-UHFFFAOYSA-N	469.476	4.025	30	40	JIEB	
C#CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	1531155968	LAVQVKWGSXBPCO-QFEZKATASA-N	468.351	4.359	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1cccc(C)c1OC(C)=O)N(C(C)=O)c1ccccc1-2	2113433	RDPAPLHHWVHABO-QHCPKHFHSA-N	462.531	4.495	30	40	JIEB	
CCOc1ccc(Oc2c(/C=N/N3C(=O)N[C@@](C)(CC)C3=O)c(C)nn2-c2ccccc2)cc1	3312245	DBBONVDYAYETCU-IPACTHBOSA-N	461.522	4.426	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1	8902372	HNAZQNZOQFWMGB-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
N#CCCN(C(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1ccccc1	9492974	LAJGMCAYGYGZDN-UHFFFAOYSA-N	450.495	4.079	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1	10187190	LPBDZWDDPILMOM-RISCZKNCSA-N	470.041	4.251	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	19925730	LGHRGQVRDQYRRU-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1	22110622	RTIBYVMJOBJRAL-UHFFFAOYSA-N	464.751	4.475	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	32508188	DMRHJHPJMDFCRP-WGAFTOFOSA-N	472.632	4.303	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2nc(N3CCCCC3)sc2c1=O	65320144	NMVQFALRMYGKEQ-UHFFFAOYSA-N	469.636	4.377	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102547932	MGVZTQYXCIHSNM-SBXHHDGASA-N	486.480	4.030	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1OC	102873973	MGEBDISFIRYDGY-ZHHPLPSFSA-N	478.545	4.214	30	40	JIEB	
O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1	104300130	USTUFFQDAOTXOH-AULJNTNUSA-N	458.499	4.473	30	40	JIEB	
CCn1c(S/C(=C\c2ccc(OCC#N)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1	408632415	IQZPGDJUPHXXRA-JAIQZWGSSA-N	466.519	4.102	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1OC	408749086	LDRLEDFJOUYVRA-MHWRWJLKSA-N	466.300	4.200	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(I)cc2)S/C1=N/c1ccc(C(=O)O)cc1	408787831	GUXIYYMJFMFLBS-DOOOOMTHSA-N	464.284	4.223	30	40	JIEB	
Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4ccc(C(=O)O)cc4)NC3=O)cc2[N+](=O)[O-])s1	408989177	HECOBFLYLFYFOC-SXGWCWSVSA-N	499.555	4.496	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC	409071154	FGDYBRJSDVJBCY-GZTJUZNOSA-N	485.323	4.409	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(F)cc1	409348731	SKJVNPZAMYOKAV-UHFFFAOYSA-N	453.857	4.364	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3[C@H]1CC=CCC1)C2=O	524731386	VOLRJHRSNSSPDQ-JTODRPMFSA-N	471.937	4.027	30	40	JIEB	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	863433	VBJYHGXLGWSMBG-GYCJOSAFSA-N	451.494	4.378	30	40	JIEB	
Brc1cc(/C=N/N2CCOCC2)cc(Br)c1OCc1ccccc1	3576246	IDVZNRVPXCPRKW-CIAFOILYSA-N	454.162	4.457	30	40	JIEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8462621	SURFAFDRTIOVJV-NXLSWJSLSA-N	466.553	4.093	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4)n(CCCOC(C)C)c3nc12	9216003	VSGYTUGLHRMXMY-JJKYIXSRSA-N	489.963	4.039	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2CC)cc1	9601464	PUNOKCFHRFDOBU-ZLWNKQBNSA-N	469.563	4.242	30	40	JIEB	
C/C(=N\Nc1ncc(C(F)(F)F)cc1Cl)c1cn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O	12350367	VMPXQMNMHPQLHH-JQAMDZJQSA-N	458.227	4.083	30	40	JIEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1	12421234	JZVHHNOZEVDDGJ-UHFFFAOYSA-N	480.590	4.297	30	40	JIEB	
CCn1c(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccco1	13130922	BHBUWGNDBBZYFC-UHFFFAOYSA-N	485.591	4.034	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1	96021751	XDPZRTZZFOLITE-MKQKURRLSA-N	463.571	4.371	30	40	JIEB	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102523376	ZRVSZEQWTGRQKU-VFJWVMJUSA-N	460.442	4.238	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2ccc(O)cc2)no1	102531868	LUCZEXMRGGIUIV-SELCWUDQSA-N	455.264	4.077	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102692874	MUQNEGYJTLQBIH-YDJIHCHBSA-N	482.876	4.058	30	40	JIEB	
N#Cc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/CCc2ccccc2)cc1	102960169	KGRHIRTZYGCEFP-YIUWNOBYSA-N	479.565	4.445	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	409020755	SVLAZKATMDFDSJ-IGXQTUMTSA-N	463.515	4.329	30	40	JIEB	
CCCCOC(=O)c1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1	409066466	VQEFYDSOTBQFNQ-DICXZTSXSA-N	467.501	4.115	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1	409189877	UMOIXDUAECQENN-RCCKNPSSSA-N	464.518	4.101	30	40	JIEB	
N#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21	409239963	ISJJWEKOFYJTHA-YBFXNURJSA-N	450.907	4.493	30	40	JIEB	
COC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1	409282843	OHKCWQMCWNNUHY-UHFFFAOYSA-N	483.480	4.252	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)N3c4ccccc4CC[C@H]3C(=O)Nc3ccccc3)cc2C1=O	588795500	JPGYZDXCGLFQKO-DEOSSOPVSA-N	465.509	4.069	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1	2926301	ZHINGXJJNMRKCB-QFQXNSOFSA-N	475.541	4.163	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3Br)cc21	9171083	GUDODFLWQLUOMX-UHFFFAOYSA-N	465.369	4.188	30	40	JIEB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	9220852	DIVWWVSDRXWYAD-LEBHPONQSA-N	462.594	4.175	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccccc3SC)nnc12	9508494	DOABETUWKLTWBY-AWEZNQCLSA-N	451.577	4.071	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nc2ccccc21	11651147	RGNWHRTZBRDWHG-INIZCTEOSA-N	458.609	4.028	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1ccc(Cl)cc1	12787690	IGPNOJNZBMLAQO-UHFFFAOYSA-N	498.052	4.100	30	40	JIEB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(OCC(=O)O)cc3)cc2)cc1	16438921	LXTBARJJPJPZOI-GIDUJCDVSA-N	451.500	4.155	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1O	100927637	DWMCNVUYYHTYKD-AYINJXBPSA-N	463.309	4.095	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	101087249	KXQKHVZVUIXGJN-LFVOPCPISA-N	480.274	4.379	30	40	JIEB	
Oc1c(Cl)cc(Br)cc1/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	103301073	PDCGQRPJWRPGAV-QRVIBDJDSA-N	494.825	4.420	30	40	JIEB	
N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)cc2)CC1	222554688	RAQJHKIUXAJCBG-NRFANRHFSA-N	459.571	4.434	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1OC	9459144	BAVOZLGLUXMJHP-VWLOTQADSA-N	487.508	4.254	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C)ccc3n2CC)cc1	11726364	CNZKEPDFYLMHMH-WCWDXBQESA-N	455.605	4.135	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(Cl)c1O	14408281	UQHDNATZFNGTEY-RDJAHTEYSA-N	458.901	4.280	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	15952845	SEDIYFLCPNQLEM-LYAKXMMSSA-N	463.530	4.166	30	40	JIEB	
CCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4F)CC3)c3ccccc32)cc1	16691476	GTLMZNRLHVLZAI-WCTVFOPTSA-N	458.537	4.472	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1	17297517	QPHJLIUXHYDLDH-UHFFFAOYSA-N	474.604	4.029	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN(CC)CC)cc1	20310531	YYACEQXENAEYFV-DEOSSOPVSA-N	466.578	4.410	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1	102551488	GIIVDLYACGQBNL-NPJIAGGLSA-N	471.509	4.478	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2Cc2cccnc2)cc1	102749518	GQDQOXVINNONPK-ZHHPLPSFSA-N	468.465	4.236	30	40	JIEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223529629	OSBWPBWVSDGNOC-NDEPHWFRSA-N	488.584	4.327	30	40	JIEB	
C=CC(C)(C)C(=O)Nc1c(CC=C(C)C)cc(CC=C(C)C)cc1C(=O)C[C@@H]1NC(=O)[C@H](C)NC1=O	225420772	BEZYWXRRXAWBJG-CVDCTZTESA-N	493.648	4.431	30	40	JIEB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)C2CCCCC2)cc1OC	226013455	HEJOUWBGNFYXPL-UHFFFAOYSA-N	497.617	4.221	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)O)c1	409279974	JDQJLPAEUISMCD-ZDUSSCGKSA-N	458.312	4.017	30	40	JIEB	
COc1cc(Cl)cc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O	1531382784	LTOMKURAMQYTQQ-NODVXYSWSA-N	477.904	4.460	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N	2253001	OCNGFISUPCEGTA-FPXKJXHESA-N	464.616	4.128	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(OC)c2)SC1=S	9310505	ISPFVYCSIVPMQX-YBFXNURJSA-N	485.543	4.008	30	40	JIEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccs1	9350911	JRPISBKELAHKPZ-ZHHPLPSFSA-N	462.571	4.310	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1	9359683	MARJZXPWJLESAT-AYWGPLOBSA-N	454.542	4.376	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2O)CC1	9595751	AFYCHUCIXNGLEE-INIZCTEOSA-N	466.607	4.272	30	40	JIEB	
Oc1c(I)cc(I)cc1/C=N/c1cccc(F)c1	14923454	JCBURICVUMKODP-REZTVBANSA-N	467.019	4.491	30	40	JIEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC)c(OCC)c4)c(=O)n3n2)cc1	16736576	FYSBUJZGAYWKOE-JWGURIENSA-N	463.559	4.118	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1	16944265	CGAILPUZLGKBLU-SANMLTNESA-N	485.584	4.499	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(C(C)(C)C)cc1	20193132	KYMNHZQNIGWNCO-QHCPKHFHSA-N	464.562	4.243	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	20394623	ZGNNDZZKLIHRRN-QHCPKHFHSA-N	481.549	4.302	30	40	JIEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c(OC)c1	28721934	BIELPHVQEYZNTG-SJOJSJJHSA-N	497.617	4.460	30	40	JIEB	
CCCCCCCCS(=O)(=O)N/N=C(\C)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	97958473	SUGVHPXHLILVAR-SCIOUADRSA-N	461.628	4.370	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302286	NPNGCNNTRDDMRV-FDYMNBFWSA-N	479.023	4.144	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102511106	QQSPHTSHFSPCPG-LCPUNJGISA-N	457.914	4.012	30	40	JIEB	
Cc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])cc1C	408917850	BYMJJXJGPGIHAH-OJKWPBSESA-N	466.493	4.135	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1	409358507	KYIMHDAOVAWHIX-UHFFFAOYSA-N	468.282	4.465	30	40	JIEB	
C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2263746	ATNFGICNBHVQHN-UPKQYBOFSA-N	463.545	4.195	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1OC	4787495	JWFRGYQBBVSKEK-YCASGBEESA-N	497.588	4.193	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	8438426	FIOJTWACLKXCKF-ZHZULCJRSA-N	483.542	4.181	30	40	JIEB	
C=C(C)Cc1c(OCC(=O)NC[C@@H]2CCCO2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764724	QPGMBUYWLQNUCM-SFHVURJKSA-N	481.552	4.385	30	40	JIEB	biogenic
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1	9283900	UGKMNBPUPIRDJP-GFCCVEGCSA-N	475.621	4.170	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(O)c3)c2c1	15920354	BYDREOWZXIOMLG-HSZRJFAPSA-N	458.470	4.296	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccc3ccccc3c2)c2ccccc2)cc1	24990713	ODBQQTDTQYSBJA-DEOSSOPVSA-N	458.539	4.347	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639249	UZICHHYKPAAOGB-XWFMMPOZSA-N	489.833	4.491	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226064454	LUDCPLMMYZNVPR-UHFFFAOYSA-N	471.941	4.375	30	40	JIEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccc(Br)cc1	408529137	CDBVYGSBXLHNSQ-AWEZNQCLSA-N	454.202	4.069	30	40	JIEB	
CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O	408807371	CFCMKURIFCQVJH-MFOYZWKCSA-N	476.295	4.408	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1CC=C	408994391	ZJWDBPGUFYSOOB-ZHZULCJRSA-N	493.357	4.418	30	40	JIEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O	409131037	MSEOUGLKQBWYDV-XMHGGMMESA-N	484.936	4.364	30	40	JIEB	
CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1	409249552	JQYBKRSESWGSFJ-FBHDLOMBSA-N	468.291	4.132	30	40	JIEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O	409284286	QTZPWPGAACKLHB-UHFFFAOYSA-N	472.339	4.489	30	40	JIEB	
COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O	409289616	HHHSPVVZAJZIGU-CYBMUJFWSA-N	488.338	4.025	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409348387	PAROLSWKCWJDCV-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc(OC)c1OC	2167834	SFSBMZQXDJOBRE-IXAITTKYSA-N	462.911	4.298	30	40	JIEB	
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccs1	2394435	NHRMGEUANQKEDA-LQKURTRISA-N	454.559	4.473	30	40	JIEB	
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	3309691	VBHWQUQNVRANGA-UHFFFAOYSA-N	454.379	4.425	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1	9373763	DIPUURMRBYBEOU-DEOSSOPVSA-N	482.577	4.110	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(CC)cc1	9672916	NZKVCJDZCQWMLF-UPKQVVFYSA-N	471.619	4.158	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	12140168	RPKGGJIMNUKCEP-NRFANRHFSA-N	458.967	4.450	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1	16741551	OFZZMLXHDWZLLP-VWLOTQADSA-N	494.588	4.167	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1	408630667	WUDQANIRQHIOTO-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1	408988799	RQLWXIUVMAWURC-UCQKPKSFSA-N	481.508	4.375	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O	409126581	LKGRHDUYDYRDFR-HMAPJEAMSA-N	487.581	4.464	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Br)cc1	409348071	QEYDQMMOVBTRTR-UHFFFAOYSA-N	480.318	4.334	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(F)cc1	409406026	JHGBKVASULNRIF-WZBLMQSHSA-N	469.856	4.107	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1	8856247	MKCXQMNDOQUWRG-JMMNWGDJSA-N	473.326	4.460	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)cc1Cl	9066839	UBABDGQUNNKHNZ-QFIPXVFZSA-N	481.936	4.222	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)c1	9090902	YFMDEQKVQYCHAZ-UHFFFAOYSA-N	489.594	4.104	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	9223170	LQWWIJOJLPEZFS-SFHVURJKSA-N	499.342	4.460	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2ccccc2o1	9264790	ANRFNXVWAXXPJR-UHFFFAOYSA-N	459.575	4.318	30	40	JIEB	
C/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C(=O)N1C	15227064	QIPVOQXRHPDYAT-SOPDTMHMSA-N	461.337	4.258	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c(Br)cc1OCC#N	59135502	VMHSJKATVJYBKU-OQLLNIDSSA-N	488.269	4.396	30	40	JIEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	100936772	DCAHHKIMAPPEGZ-FHKQDHFGSA-N	450.969	4.062	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1	102543724	UYWKCNLFYDZTEY-JBCNATCCSA-N	480.542	4.499	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCCC	409068576	TYKMIBDHSGFTKF-RCCKNPSSSA-N	464.518	4.278	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	409357720	QYSYTXXLCMZCKU-QFIPXVFZSA-N	469.655	4.441	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(Oc2ccc([N+](=O)[O-])cn2)ccc2ccccc12	409410117	YZTCDRAJXPRKQR-PCNTZYQVSA-N	454.442	4.076	30	40	JIEB	
C#CCOc1c(OCC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384013	CZGLNWDFQXJLJW-WPWMEQJKSA-N	468.469	4.265	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC	3667605	WQQOOUPGGIQICV-WJDWOHSUSA-N	451.386	4.413	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	6239714	CBBHXZUZMVRQMP-HSZRJFAPSA-N	458.470	4.424	30	40	JIEB	
CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC)CCN(C)C3)c1O	8920618	DZTWHHSZEZWVSR-ZVBGSRNCSA-N	453.358	4.140	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9357305	DHRTWNFSPLLZCT-GKVSMKOHSA-N	493.556	4.198	30	40	JIEB	
C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccccc1C#N	9965683	NJLPYHGKBHBVJY-QGZVFWFLSA-N	484.585	4.251	30	40	JIEB	
N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2	10187187	WAVHASOXCPEFHX-ZDUSSCGKSA-N	456.014	4.005	30	40	JIEB	
CCc1nnc(NC(=O)CSc2nc(-c3cccnc3)cc(C(F)(F)F)c2C#N)s1	12860881	VAKRFHFIQADSSI-UHFFFAOYSA-N	450.471	4.179	30	40	JIEB	
COC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1	20575640	MJRJZYJPODDZNX-UYRXBGFRSA-N	454.529	4.021	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccccc2C#N)cc1Br	33873470	CXGJTCFPKQSXNE-WYMPLXKRSA-N	461.385	4.116	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C	102805229	NNCBEVZEOAFYPO-UYTDBDHRSA-N	454.529	4.234	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102869729	ATNBPQMGGLBSJA-MRJHHRETSA-N	460.442	4.373	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1ccccc1F	409348833	TXCIJDOWHGMPDI-UHFFFAOYSA-N	468.282	4.465	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc2ccccc12	409352798	DUGYLPGKUKOEEC-UHFFFAOYSA-N	475.549	4.417	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)c1	2247267	RRBJQHUIOJCKEV-OCSSWDANSA-N	464.529	4.030	30	40	JIEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1	2249203	HMBLALFZSKWRLF-WCMJOSRZSA-N	482.519	4.169	30	40	JIEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	2253680	LZVSNPNYKHZMHC-RPPGKUMJSA-N	481.354	4.047	30	40	JIEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1	2350498	GIWYOZBBYHWKJA-UHFFFAOYSA-N	474.970	4.445	30	40	JIEB	
COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	2399259	HCKAAUNTXFSCEK-VWLOTQADSA-N	486.490	4.412	30	40	JIEB	
Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)C(C)C)c1	11431313	OHPUGNVXZKLLPA-DEOSSOPVSA-N	478.593	4.336	30	40	JIEB	
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2	12374780	KCJADTSJUPEXPF-UHFFFAOYSA-N	478.368	4.389	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1ccoc1C	13164180	FDKGORPQOPSXAH-UHFFFAOYSA-N	489.483	4.363	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934756	SIVLMIXGEBXGEV-AVRWGWEMSA-N	487.556	4.274	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16805779	GIPLJTCKBSKYID-DEOSSOPVSA-N	466.578	4.186	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1	19928650	FULBZXSKKOXAHF-VWLOTQADSA-N	478.589	4.489	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1	103370690	HDTRTJLAQXWXPL-CFHKXNNOSA-N	451.548	4.029	30	40	JIEB	
C/N=C1/S[C@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1/N=C/c1ccc2cc(OC)ccc2c1	105773571	IJXVQICCWQERLC-MOCFEIFNSA-N	488.569	4.344	30	40	JIEB	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118922860	DZSFTVFZQVZQIU-OBQFDWBNSA-N	454.607	4.142	30	40	JIEB	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118922861	DZSFTVFZQVZQIU-ANVMNWMISA-N	454.607	4.142	30	40	JIEB	
CC(C)C[C@@H](/N=C(\O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C	200611979	BUYLKVIICSUHDX-DHIUTWEWSA-N	480.561	4.192	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OS(=O)(=O)c1ccccc1	408887673	SJAUNIVODZYRLF-FSJBWODESA-N	476.898	4.256	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc2cccc(OC)c2o1	409361042	PTMGDGFINGXVFT-UHFFFAOYSA-N	478.530	4.403	30	40	JIEB	
CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc(C(C)=O)c(C)c1C#N	409386146	QSXRVNUYQXGQSN-UHFFFAOYSA-N	455.565	4.052	30	40	JIEB	
CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1	9226291	NOLLCOFIJBZKDL-UHFFFAOYSA-N	453.549	4.238	30	40	JIEB	
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccc(C#N)cc1	9403281	YCPIJLAGULPFEK-UHFFFAOYSA-N	466.515	4.498	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](c2cccs2)C3)cc1	12413268	LCQALXLHCDONOG-HSQYWUDLSA-N	465.571	4.244	30	40	JIEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(Cl)c2)c([N+](=O)[O-])c1	12652340	FJXAOERLUUKCGO-WSDLNYQXSA-N	474.882	4.193	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(I)cc2)ccc1O[C@@H](C)C(=O)N(C)C	13137725	XCYCIXUVFIKOGU-MFMIUCCHSA-N	493.341	4.442	30	40	JIEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	18890469	FMSWVMSSBBXOCH-UHFFFAOYSA-N	474.982	4.295	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)ccc1O	21554911	QNLFRNJVVZXGLM-HSZRJFAPSA-N	494.544	4.076	30	40	JIEB	
Cc1nc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc2n1-c1ccccc1	25162982	YUVDQFYQJSZSBM-UHFFFAOYSA-N	493.546	4.475	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)cc1	32507380	UBUMAKSJZNDDIU-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1	32682231	DJBVLTVGTOIFEH-GOSISDBHSA-N	460.515	4.171	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	102368866	VMJSQNAKRCOKOW-JBCNATCCSA-N	463.446	4.305	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	108985690	WWBWIMOVYFJDJL-KRWDZBQOSA-N	479.606	4.257	30	40	JIEB	
COc1cc(/C=N/c2ccccc2SC)cc(I)c1OCC(=O)O	197650896	RKODGAGWYTWAQM-DJKKODMXSA-N	457.289	4.236	30	40	JIEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218674459	NMIDOKNBFBWFPQ-ZRCGQRJVSA-N	463.983	4.305	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c3cccc(OC)c23)S1	409089692	JPVOLKSTJOZZGP-AQTBWJFISA-N	455.532	4.205	30	40	JIEB	
COc1cccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c1OCc1ccc(C(=O)O)cc1	409187880	VNTZNWHHYNSFBO-YUMHPJSZSA-N	490.537	4.438	30	40	JIEB	
COCCn1c(C)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C	409290536	UHGPLJZUHXAHMS-UHFFFAOYSA-N	459.388	4.403	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N	409312363	KREQZVFPNKVQFV-ZDUSSCGKSA-N	484.310	4.365	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3OCC)c(OC)c2)SC1=S	409341848	CAWQHUGPEBUTCL-STZFKDTASA-N	484.599	4.499	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409361127	QEQNAUSGGPCPGF-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
N#Cc1ccccc1COc1ccccc1/C=C1/C(=O)N(c2ccc3c(c2)OCO3)C(=O)N=C1O	1097108	JWRXQTXGAMFODQ-RGVLZGJSSA-N	467.437	4.373	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)nc1C	8739793	UQOAMKTVPBYKGG-IBGZPJMESA-N	478.526	4.338	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC	9043521	DRLLSXDJHFBGBE-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	9123483	JRASCPMAWGGAIP-XMMPIXPASA-N	475.545	4.267	30	40	JIEB	
COC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br	9262167	PEUZCYWKMGRUGY-FSJBWODESA-N	467.747	4.242	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC	9272987	FCYARLWOKWHMON-QHCPKHFHSA-N	469.534	4.026	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCN(CC)CC2)nc2scc(-c3ccccc3)c2c1=O	11297088	BJDFSUHYGTWIHL-UHFFFAOYSA-N	468.648	4.004	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2cccc(OC)c2)cc(Br)c1OCC(=O)N(C)C	12745554	URPBHQKRTVMQSJ-MDZDMXLPSA-N	462.340	4.220	30	40	JIEB	
C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132	13359421	BFUCTROUWLSVBH-NUJYZZSBSA-N	468.546	4.338	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	19928951	OOFRZLITQGQCQM-RUZDIDTESA-N	477.605	4.156	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Br)cc1	20149917	YNGULZWWJIGHET-GOSISDBHSA-N	492.439	4.443	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C)cc1	20219789	CZXUKVUINLPMAM-DEOSSOPVSA-N	460.578	4.261	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20219875	TXGHQFYNUBNMQZ-QFIPXVFZSA-N	493.516	4.270	30	40	JIEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1O	20744691	BGXFHCGYBMBBPC-ODXCJYRJSA-N	468.897	4.425	30	40	JIEB	
Cc1ccccc1-n1ncc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1C1CC1	32818178	BRWUENXEYHCYCO-UHFFFAOYSA-N	468.517	4.140	30	40	JIEB	
CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)c2c1	44167677	KHURTFSGSRYHCQ-UHFFFAOYSA-N	458.518	4.131	30	40	JIEB	
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1	95828968	HEBKBNIPLXYMCJ-SECBINFHSA-N	496.244	4.394	30	40	JIEB	
C=C(C)COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)ccc1OC	96117508	WGSNFIBQYCQXOI-FQEVSTJZSA-N	461.609	4.395	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974000	ZXAHFOFNOINPCM-WMUNDEBQSA-N	463.378	4.296	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1	101287613	KHXILZHYWFIGOM-NXLSWJSLSA-N	456.498	4.277	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1	102490576	YKMFYFFJOURUHU-NPJIAGGLSA-N	486.616	4.462	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409347033	NCUZXAKAPHQQTL-QGZVFWFLSA-N	484.025	4.060	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1cccc(F)c1	409363401	WLTLTOULTWWHLC-UHFFFAOYSA-N	468.282	4.465	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Cl)c1	1531249388	AIADIUBXPPLXOX-LUKCILAXSA-N	491.773	4.072	30	40	JIEB	
COc1cc(CCC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc(OC)c1OC	3262956	JDLWUTWBDSVVJZ-UHFFFAOYSA-N	470.576	4.299	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	8837758	QQSPHTSHFSPCPG-YDJIHCHBSA-N	457.914	4.012	30	40	JIEB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cccc(C#N)c2)cc1OC	9642947	SSZZOCKOFWLTSU-FQEVSTJZSA-N	475.526	4.172	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C(C)C)s2)c1	13729017	QRFWRWXTOPWCSI-KRWDZBQOSA-N	455.492	4.055	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1	15231908	MKULWHVFDSJFHZ-MRXNPFEDSA-N	465.453	4.130	30	40	JIEB	
Cn1c(/N=C/c2cc([N+](=O)[O-])ccc2O)nc2cc(Br)c(Br)cc21	16363850	VGPHEKHOPAYAFU-CNHKJKLMSA-N	454.078	4.463	30	40	JIEB	
CC(=O)Nc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1	20132851	DCFLQFHUFRFDCF-BUVRLJJBSA-N	461.543	4.440	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(SCc4cccnc4)cc3)CC2)cc1	29357940	QYTZCYHTZXSDSH-UHFFFAOYSA-N	492.626	4.285	30	40	JIEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccccc3Br)s/c2=C(\C#N)C(=O)C(C)(C)C)c(C)c1	33412975	OZZQNTOJEXIKFN-CYMCLJIGSA-N	495.442	4.397	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102691868	NZBFDXPCMKSFIZ-LFVOPCPISA-N	469.837	4.180	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1	102893893	XUOQMWYYTYCAQS-NXLSWJSLSA-N	475.497	4.462	30	40	JIEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccccc1C	409011844	IWWFJIHWQYPWLW-WGOQTCKBSA-N	481.574	4.032	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC	409058261	KCAKYMYWBIGXOA-MOSHPQCFSA-N	498.988	4.071	30	40	JIEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc(Oc2ccc(C#N)cc2)nc1	603764339	LYEYLGOHURXUNY-UHFFFAOYSA-N	481.438	4.390	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)c(OC)c1OC	13689447	XAAXOKNGJMVUDE-JJFYIABZSA-N	460.486	4.076	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(OC)c2)cc1	16734465	LCMVSQUIYPSNGA-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC	16751539	RGNIRJMDXOWBNQ-HSZRJFAPSA-N	466.509	4.002	30	40	JIEB	
CS/C(=N/S(=O)(=O)c1cc(C)c(Cl)cc1Cl)NNc1cnc2ccccc2n1	16958756	CREGMJVFGGWTEH-UHFFFAOYSA-N	456.380	4.269	30	40	JIEB	
COc1cc(C(=O)/N=C(/Nc2cccc(Cl)c2)Nc2nc(C)cc(C)n2)cc(OC)c1OC	17146301	DPMPMHUQWYLZPY-UHFFFAOYSA-N	469.929	4.493	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1	20191936	IFFLKKZGIAIFAG-NRFANRHFSA-N	491.371	4.295	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20262815	KLAXPNPVIBRFDX-HSZRJFAPSA-N	470.541	4.153	30	40	JIEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	20310423	ITNCCGSQGTXEAG-RUZDIDTESA-N	492.616	4.299	30	40	JIEB	
CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1Br	59418363	VACYKHHVBNVTQZ-BUVRLJJBSA-N	481.402	4.490	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1	102771364	WQFRMIKYADQRLS-OTQMSCLFSA-N	455.510	4.380	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1	102893959	MUDPXIDTBGCTGL-NPJIAGGLSA-N	471.509	4.478	30	40	JIEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N\c1ccc(OC(F)F)cc1	102961911	UYBVAKVNYNNLIA-OEJOWEAXSA-N	485.459	4.173	30	40	JIEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N\c1ccc(OC(F)F)cc1	102961913	UYBVAKVNYNNLIA-PUOGRZEHSA-N	485.459	4.173	30	40	JIEB	
CCOC(=O)c1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2	408741569	MTVMVBRKZFTRQC-OWLNGIFZSA-N	490.006	4.223	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S1	409086641	ADRBTLRYYMIZTG-UYRXBGFRSA-N	483.546	4.350	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1	409134469	TVHRUKBFXVMTLD-OAQYLSRUSA-N	494.931	4.263	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1	409285445	XDPILGHOARBOJL-UHFFFAOYSA-N	485.121	4.120	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1[N+](=O)[O-]	409318925	YQOZADMJFFYYFQ-GFCCVEGCSA-N	489.326	4.480	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1	409325419	YJQROEZRSCECFR-CYBMUJFWSA-N	472.339	4.489	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)CC	409346303	JVSRGVWKNBXWTO-CYBMUJFWSA-N	460.328	4.323	30	40	JIEB	
CC[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409403596	AEWOTAARLPUETJ-PVIIJVKYSA-N	481.774	4.429	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)c1	8914512	WDNSFMRDLRAODK-FQEVSTJZSA-N	454.866	4.437	30	40	JIEB	
COCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1	9376169	VTVVZVYWXHHHPN-HNNXBMFYSA-N	482.635	4.308	30	40	JIEB	
COc1cc(Cl)c(C)cc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc(F)cc2)NC1=O	9613250	HUJCPSHNGIHUFK-XIMCHAMWSA-N	462.934	4.137	30	40	JIEB	
C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccc(F)cc1)N(C)C	9793180	KFUUUCWCAKYTRO-CYBMUJFWSA-N	470.599	4.182	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843481	JBYYVPDROQLHQU-IPQBESIJSA-N	492.022	4.106	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2cccc(OC)c2)SC1=S	32109488	ISZBVCXVADOYQJ-MOSHPQCFSA-N	472.544	4.448	30	40	JIEB	
COc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1	33707204	QGUBEYNZXCKCNQ-UHFFFAOYSA-N	471.922	4.039	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1C	35143124	CIZMOIDETDDVOC-SXSPYAJSSA-N	463.530	4.302	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100973453	NJYDBKOPWBJNOH-SWTGTHOSSA-N	451.367	4.130	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	101062644	ZLSYYNNEFYWWKO-IBOXJLQUSA-N	486.303	4.440	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)c2cccnc2Cl)c1	102928325	XPFBFVVXLRBKHV-SLEBQGDGSA-N	482.993	4.373	30	40	JIEB	
O=C(COC(=O)CO/N=C1\c2ccccc2[C@H]2C=CC=C[C@@H]12)Nc1ccc(OC(F)(F)F)cc1	137881197	RPWKIQCJWQLYMN-ASNJGSRSSA-N	472.419	4.327	30	40	JIEB	
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)c2ccccc12	225928257	PJGNCERKTLNTHF-UHFFFAOYSA-N	472.513	4.274	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533372	JDITZWADFKGZGB-XPMQJPLESA-N	484.637	4.057	30	40	JIEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1	1531297869	WRNDXRMKAYIXHP-PCLIKHOPSA-N	469.383	4.220	30	40	JIEB	
Cc1nc(-c2ccc(F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(C#N)c2)n1	8623362	DZJJHFLWXSSPDX-ZTCOLXNVSA-N	470.552	4.462	30	40	JIEB	biogenic,in-vitro
Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(C)C(c1ccc(F)cc1)=N2	9090688	CYCJFLOBTVSZSZ-XIFFEERXSA-N	467.401	4.107	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9308738	KYRLKHSFHOXOOF-NSYGIPOTSA-N	469.541	4.250	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cc(OC)ccc2OC)C1=O	9721125	GSFFTVDCNQTEEB-PDGQHHTCSA-N	456.476	4.156	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1OC	16742172	HSMDAETVDSOQDN-QHCPKHFHSA-N	462.502	4.141	30	40	JIEB	
CCN1C/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1	23230505	IOFNKUXFKVPLPF-KFSYKRRRSA-N	483.561	4.110	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639407	GMOGKHRJSFUZFG-FEFOZPMWSA-N	454.923	4.006	30	40	JIEB	
COc1ccc(OC)c([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1	59566458	CVUHANXMVUXKJS-UPJKQUEQSA-N	474.517	4.379	30	40	JIEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918171	RYIKRLYYCPRGED-SESVDKBCSA-N	480.517	4.236	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301346	XXZVRVGYTIDCRB-ZILRHYJXSA-N	492.066	4.030	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102655307	ZDHUGFUZDDLUKS-NMARHNTASA-N	457.530	4.027	30	40	JIEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(C(C)(C)C)cc1	102750796	ZMUGQTMGWPRKDF-AYWGPLOBSA-N	458.562	4.351	30	40	JIEB	
CCCCCCCCCCCCCCCc1ccc(N)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	104034570	DBYACHHKVMPGEC-SHZNSVIDSA-N	481.674	4.081	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1	408900182	TXPVBHVFMFIYQN-HYARGMPZSA-N	486.462	4.115	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C(=O)NC1=S	408901997	DITMHUGAMYNKIQ-OQLLNIDSSA-N	477.369	4.394	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1	408966760	NYWHDXHPULWUNZ-FSJBWODESA-N	466.406	4.235	30	40	JIEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)c2C)cc1	409021934	APBCTVQRHRBESO-PCLIKHOPSA-N	484.556	4.499	30	40	JIEB	
O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21)NC[C@H]1CCCO1	409134213	NSQPBVUGSWVTJB-QGZVFWFLSA-N	493.357	4.162	30	40	JIEB	
CCOC(=O)COc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409300563	ZUJMTVODECQBGT-UHFFFAOYSA-N	472.339	4.107	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1	409329747	HZGZVHZLXBZVAT-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C=CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409353148	HKRCLOSYTNFREQ-UHFFFAOYSA-N	479.128	4.074	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Br)cc1	409357309	IOWYKRDYATWZMO-UHFFFAOYSA-N	473.396	4.458	30	40	JIEB	
O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccc(N2CCOCC2)cc1	3269815	MGYDHGOYBILKLV-UHFFFAOYSA-O	473.519	4.149	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1	8416258	XBFHVGPRJZRMJG-JKFKMHIGSA-N	495.597	4.471	30	40	JIEB	
COc1ccc2c(CCN/C(=N/C(=O)c3ccccc3C)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758423	NKWPDTNWNNVMBU-UHFFFAOYSA-N	456.550	4.332	30	40	JIEB	
C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc(C#N)cc2)CC1	22785478	ARUCSKROOJOHAM-SFHVURJKSA-N	455.587	4.402	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccccc1Cl	33722726	ROQIJWCSYSWOGT-UHFFFAOYSA-N	458.971	4.357	30	40	JIEB	
Cc1cc(C(=O)[C@H](C)Sc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(OC(F)F)cc1	48303076	LXUSUYVVKFXUIO-ZDUSSCGKSA-N	457.506	4.490	30	40	JIEB	
C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2cc(OC)c(Cl)cc2OC)=C(C)Nc2ncnn21	59238625	LQHBTKAWKHUUDS-JOCHJYFZSA-N	481.940	4.441	30	40	JIEB	
COc1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1Cl	96792626	PIVYMNCPWPJKLO-ATVHPVEESA-N	497.956	4.420	30	40	JIEB	
CCOC(=O)C1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=S)N[C@@H]1c1ccccc1	101388207	DPPZXQLFUUGHRN-SNVBAGLBSA-N	480.352	4.491	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)c1	102690515	WINUWBJRISWKPH-WOOAAIBNSA-N	469.291	4.380	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	102858120	UPAYTXWACFEIIB-SBXHHDGASA-N	495.576	4.456	30	40	JIEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1	105757065	AMVVKZAMYPABRV-QAYQYMSWSA-N	476.396	4.446	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F	106116530	VBCUSSDJOKNKDR-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
CCN(CC)CCNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](O)CC[C@H]34)[C@@]2(C)CC1	257173657	UJVCRILIBAXCML-WYMKSLJKSA-N	459.675	4.141	30	40	JIEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cccc1OC	408532308	NXVARWJIXNSNQI-ZHZULCJRSA-N	452.532	4.497	30	40	JIEB	
CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C(=O)NC2=S)c1	408741454	PUMVNSKCGYINLF-ZVHZXABRSA-N	483.549	4.367	30	40	JIEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5	575416722	GMTUOJRBNRXCCQ-ABEVFYFSSA-N	477.645	4.385	30	40	JIEB	
N#CCCN(C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1)c1ccc(F)cc1	2625411	JAEPLBXAHXVILG-UHFFFAOYSA-N	460.332	4.412	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)nn1	5345202	KFYDVBXNWQEIFL-UFFVCSGVSA-N	453.307	4.049	30	40	JIEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9065570	GDVGMNXWRMWGAV-QFIPXVFZSA-N	474.584	4.399	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	14133414	POXGGSYDSJDROA-UHFFFAOYSA-N	477.634	4.046	30	40	JIEB	
S=C1N/C(=N/c2ccc3c(c2)OCCO3)C2(CCCCC2)N1CCc1nc2ccccc2[nH]1	15413608	HSMULFUHLOOJOG-UHFFFAOYSA-N	461.591	4.500	30	40	JIEB	
CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2ccc(OC)cc2)C3=O)CC1	41586179	IGMGSIPCVNFUQH-HYARGMPZSA-N	451.519	4.101	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(C(C)C)cc1	96306037	UWBZQSGNMANWRI-REWPJTCUSA-N	487.585	4.275	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	102728261	NSICOWGRROKIRA-ZHHPLPSFSA-N	474.513	4.038	30	40	JIEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3ccc(Br)cc23)C1=O	409145782	RTERLKHARIXNNE-ZDLGFXPLSA-N	476.396	4.495	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)O	409294232	ANUJRCSSUTXBAK-LLVKDONJSA-N	478.730	4.109	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1CC	409360942	PNDYGNGOVOXNSU-UHFFFAOYSA-N	469.998	4.341	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)OC)c1	1531256481	BPDPDCHLWZAPSJ-ASWQUVMUSA-N	486.366	4.495	30	40	JIEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1	2258022	FXZWNLVUHDJKDD-KPGMTVGESA-N	489.539	4.469	30	40	JIEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O	5345201	JOHVJWOPLSHLGW-DJKKODMXSA-N	483.325	4.071	30	40	JIEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1	8818444	QAROBLRKETZUKH-RWPZCVJISA-N	464.485	4.088	30	40	JIEB	
O=C(/C=C/c1ccccc1OCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	14093315	VYJSINQYDAVNIR-NTCAYCPXSA-N	463.555	4.183	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1c(F)cccc1Cl	20190378	JYOQBPHZMZXAHI-LKNMKHRSSA-N	496.000	4.388	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)c(C)c1	24080736	LSEQPFDFQOFUSD-XMMPIXPASA-N	466.578	4.322	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC	97466906	SRHOIECQJJPRJP-YCBMQGOFSA-N	470.547	4.270	30	40	JIEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3OC)C(=O)c3ccccc32)cc1	100822435	NSPPKFNECRWWRV-QYQHSDTDSA-N	462.527	4.464	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	101101570	HVYWQCWJQFTVGA-GHNGSUTGSA-N	499.342	4.303	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1	102715783	AKWCZSMAWCIFFU-SBXHHDGASA-N	458.514	4.037	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F	108231465	ADYXQQJXODLPJI-OAHLLOKOSA-N	498.540	4.042	30	40	JIEB	
COc1ccc(OC)c(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)c1	408750069	XAZBDWRVGZZXEG-CXUHLZMHSA-N	466.300	4.200	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2)C1=O	408815887	STJANYCAAURQII-SFQUDFHCSA-N	457.349	4.154	30	40	JIEB	
CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(C)cc1C	409261593	DWWVRYXLCYGBTN-FBHDLOMBSA-N	468.291	4.132	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	3100929	CUZSMXFQCPEZEU-OAQYLSRUSA-N	458.511	4.169	30	40	JIEB	
O=[N+]([O-])c1ccc(OCCOc2cccc(/C=N/NC(=S)NCc3ccccc3)c2)cc1	4196570	YTZFGPQLTHQMHR-KOEQRZSOSA-N	450.520	4.051	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)CS2)cc1Cl	8387133	YQSSYCSPYSKNQI-FOKLQQMPSA-N	473.963	4.122	30	40	JIEB	
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	8789195	ZEAOYOHJIHRWSU-ZGSZZZCJSA-N	484.637	4.013	30	40	JIEB	biogenic
CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCC/C(=N/O)c1cccs1	8825274	WWSHKWVNFLBCFZ-HFTWOUSFSA-N	491.569	4.332	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)n(-c2cccc(F)c2)c1C	9314344	VXNDTFHHWYWTQW-UHFFFAOYSA-N	489.551	4.100	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2OC)cc1	9359664	MVPREVUEXXHZGY-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl	13148532	VSJUDWDLPVUAPT-UHFFFAOYSA-N	472.954	4.251	30	40	JIEB	
CN(C)/C=N/C(=O)CC[C@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1	13397078	KYKYRBOOGKWTRS-KWJLSGNOSA-N	461.893	4.166	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(N(C)C)cc3)n2)cc1	27018310	XDHHBLKWYSTVPN-HZHRSRAPSA-N	457.625	4.353	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC	59105915	IVXZZQYPQVVPTM-LICLKQGHSA-N	464.902	4.321	30	40	JIEB	
CCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(OC)cc3)C2=O)cc1	100031350	QIYFBJIQUWTEHZ-AUEUWSLNSA-N	468.579	4.188	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302342	ZFOWRQGEGODGTA-FDYMNBFWSA-N	463.024	4.308	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3C=C[C@@H]([C@H]2COS(=O)(=O)c2ccc(C)cc2)C32CC2)cc1	104151207	JCUAZJAWKPLIGE-KIHHCIJBSA-N	488.627	4.243	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(NC(C)=O)cc1	408636609	BAMMNAQCFNHNEE-UHFFFAOYSA-N	480.619	4.466	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1O	409105830	LAGQMKYXTIIVNA-QPSGOUHRSA-N	451.186	4.255	30	40	JIEB	
CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409284224	UPHFDVBEPRRVJK-GFCCVEGCSA-N	489.326	4.444	30	40	JIEB	
CC(C)OC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1	409295361	QRQKZRBCPZMTJE-UHFFFAOYSA-N	486.366	4.495	30	40	JIEB	
C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409358923	HWHKQXHDTJSCFF-UHFFFAOYSA-N	472.567	4.466	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1	1531275185	CHAVOYXHCFLUCA-FIKYGGOLSA-N	472.339	4.236	30	40	JIEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1	3187522	KYXLEONAQIOPDW-UHFFFAOYSA-N	458.543	4.009	30	40	JIEB	
O=C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F	3254107	MOPKDUCAKRFVDO-UHFFFAOYSA-N	472.266	4.309	30	40	JIEB	
O=C(C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	8741880	AZWIAQTYHUWYAY-CWSMFDFKSA-N	457.353	4.065	30	40	JIEB	
COc1ccc(/N=C/Cc2c(C#N)c(=O)ncn2CCNc2ncc(C(F)(F)F)cc2Cl)cc1	8762207	LQDNRHPMPMWYAK-WBSLIQCRSA-N	490.873	4.248	30	40	JIEB	
O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccco1	8856920	AZCFVYFATYDKAX-NLRVBDNBSA-N	475.553	4.110	30	40	JIEB	
Cc1cc(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N	9367045	NSDPAVLNOUYNOB-OAHLLOKOSA-N	464.572	4.403	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9373717	FGKVZKPJBFYXBV-QHCPKHFHSA-N	472.453	4.145	30	40	JIEB	
COc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)cc1	9647653	WYNWETDDBQSXNF-HXUWFJFHSA-N	465.579	4.081	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nc2ccccc21	11651141	RGNWHRTZBRDWHG-MRXNPFEDSA-N	458.609	4.028	30	40	JIEB	
COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1	11691965	MMCXEEYTPIYELP-JKSBSHDWSA-N	450.564	4.159	30	40	JIEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCCc1ccccc1	12421200	BUNXEEBFSDMZJY-UHFFFAOYSA-N	450.564	4.433	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OC)cc1	20149836	RMAWGYKOMOUVRA-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1	20444051	ZUABYPJUEGZFPQ-VWLOTQADSA-N	472.541	4.111	30	40	JIEB	
C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccccc4F)n3)c2)C[C@@H](C)O1	27022285	QROUCVNDHVFNSR-RJBIFPRSSA-N	474.583	4.193	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2noc(-c3ccccc3)c2c1	35355282	HOEDYLCEMOGZFJ-UHFFFAOYSA-N	460.515	4.218	30	40	JIEB	
CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	100548936	XZMSGMDXZKYDIU-WNAAXNPUSA-N	494.594	4.047	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(S(=O)(=O)c3ccccc3)C2=O)cc1	100655868	KWLZYORAAJOJRD-JXDROGBKSA-N	479.583	4.344	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	101072895	GSDAFPYGKNTDNK-GHNGSUTGSA-N	499.342	4.303	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316633	XLVGKORBZOOFMB-ZOSYWJFYSA-N	463.024	4.308	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1	102860621	INJVKPTYBUXVSL-SBXHHDGASA-N	474.513	4.038	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O	205815069	NCLBVBQQHONGPR-SFQUDFHCSA-N	465.369	4.063	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1	408617447	GOCQNGILWRXDNB-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccc(NC(C)=O)c1	408636829	CYRJJFZFCVGWAP-UHFFFAOYSA-N	454.943	4.179	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC	409245241	POYSTOHRDPIMGB-YBFXNURJSA-N	469.335	4.261	30	40	JIEB	
C[C@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1)C(=O)O	409284164	TXYGQBDUORSTGB-ZDUSSCGKSA-N	472.339	4.191	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc[nH]c4c3)C[C@H]1C)C2=O	524729188	HWCJSMYHGQLBMM-BGJPBQGDSA-N	453.882	4.152	30	40	JIEB	biogenic
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c([N+](=O)[O-])c1	1531310121	RLLRUYYIWZBRAL-LFWZTCNZSA-N	484.310	4.365	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C	9353244	PQLXOYFLKBLVQD-RUZDIDTESA-N	496.604	4.418	30	40	JIEB	
COc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N[C@H](C)c1ccc(C(C)C)cc1	13095222	LNZZWRLYULOZNH-DPKCJYKSSA-N	452.576	4.296	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(F)cc3)oc12	20219191	OYDPWFDRSUQYOM-OAQYLSRUSA-N	452.482	4.111	30	40	JIEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1OC	21799745	JLHPPZUKOSJNQM-VQHVLOKHSA-N	478.936	4.350	30	40	JIEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2nnc(NC3CC3)s2)cc1	22187713	BHQSYWGACBSDSX-UHFFFAOYSA-N	454.581	4.131	30	40	JIEB	
C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(OCC)cc2)c1=O	28538730	IUIJJMAUDGGZIF-UHFFFAOYSA-N	454.552	4.276	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Br)cc2)s1	101069989	QCFSUDASMXLXEX-MRPLLJTBSA-N	462.350	4.297	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)s1	225054229	FAUGVEYYAHCQHG-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cccc(F)c1	408943885	SOQJQJBCMOWQKY-VIZOYTHASA-N	467.234	4.334	30	40	JIEB	
CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1	409166065	CCMKFGQPQZGIHK-HNEFAFEWSA-N	465.575	4.182	30	40	JIEB	
CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O	409167448	LGDBMGLRKGUGDR-RQZCQDPDSA-N	460.715	4.466	30	40	JIEB	
C[C@@H](Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1)C(=O)O	409291933	YXTHFIJWBVCHJO-CYBMUJFWSA-N	472.339	4.191	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC	409327875	XMCCURCMRSPQDE-LBPRGKRZSA-N	459.300	4.472	30	40	JIEB	
CCc1cccc2cc3c(N)c(C(=O)N=C4C=CC(=[S@](=O)(O)N5CCCC5)C=C4)sc3nc12	409416011	NNIIIGYCLPPWRA-UHFFFAOYSA-N	480.615	4.242	30	40	JIEB	
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	1829058	AAAXHTMETUIVEZ-KHUIZHDGSA-N	455.536	4.184	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)n2C)n(-c2cccc(F)c2)c1C	9871126	HRRGEBDHYQHSHT-UHFFFAOYSA-N	450.499	4.224	30	40	JIEB	
Cc1ccc(/N=C2\S/C(=C\c3ccccc3)C(=O)N2C(=O)CN2C(=O)c3ccccc3C2=O)cc1	16291619	DWZCYEGGTWXEAW-FNAVNAMFSA-N	481.533	4.422	30	40	JIEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219322	NETVDYFOBYVRNJ-DEOSSOPVSA-N	464.562	4.111	30	40	JIEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32634389	SYAASBAMAMGYFE-ILHTVEFGSA-N	494.594	4.159	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC	33834423	WEZMTGIXTGJHGJ-DENVIXNGSA-N	485.577	4.049	30	40	JIEB	
CCN(C(=O)Cc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1)c1ccccc1	40150715	JCQPVNIZEKUULH-UHFFFAOYSA-N	467.573	4.404	30	40	JIEB	
CC(C)(C)C1=NN(C(=O)COc2ccc(C#N)cc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	408562990	HLDLABDVKQFXBG-MRXNPFEDSA-N	469.357	4.093	30	40	JIEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1cccc2ccccc12	409076005	WHLKSXOMKILAAX-UHFFFAOYSA-N	456.498	4.295	30	40	JIEB	
CN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409150908	FMZGNOZRMCJBOZ-XFKFKZEQSA-N	486.391	4.155	30	40	JIEB	
Cc1nc(Nc2nc(C(=O)N3CCCc4ccccc43)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585292799	ARKBZDUNMVCRJN-IBGZPJMESA-N	473.606	4.281	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O	2101994	RUXMJJUFVBQFGF-VROXFSQNSA-N	476.437	4.277	30	40	JIEB	biogenic
COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c(OC)c1OC	2102181	UQMWAOQWALXMEX-YVNNLAQVSA-N	476.437	4.277	30	40	JIEB	biogenic
O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1	5847790	USTUFFQDAOTXOH-LPCFMYKTSA-N	458.499	4.473	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N=c1s/c(=C/c3ccc(F)c(F)c3)c(=O)n1[C@@H]2c1ccc(F)cc1	8433063	QYJINNTYHPAUSF-BJJGPXNVSA-N	468.500	4.022	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3ccccc3nc21	9158883	WYGWRFDSOUEZPB-SGWCAAJKSA-N	490.361	4.215	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)c(OC)c1	9357845	YXPXEDUVUJEVCL-VWLOTQADSA-N	489.524	4.205	30	40	JIEB	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1	12375327	IGJPUKJXTJWROW-UHFFFAOYSA-N	473.554	4.199	30	40	JIEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1	12882423	GPMDDAYSRNWRKP-UHFFFAOYSA-N	456.637	4.496	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1OCC	13924532	ASIJGBCJONSVMP-UVTDQMKNSA-N	465.243	4.192	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20057163	LTEUSHRPHXUMQU-QHCPKHFHSA-N	452.551	4.012	30	40	JIEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1	23005561	OHSABXWXQOUCQG-LJQANCHMSA-N	494.617	4.009	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	101287373	IVSODWUNBGAPAB-NXLSWJSLSA-N	496.991	4.049	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1	102534501	IRBWMGWQWVSBBA-ZZIWUOEGSA-N	474.605	4.314	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1	225999024	MMNSXKWKWVGMEV-UHFFFAOYSA-N	459.571	4.380	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1ccccc1I	408591237	SFPSQUTUIHTRPP-AJPRLUCXSA-N	499.352	4.230	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc(Br)ccc1O	408599105	DVYHMXPYAGRXFB-UHFFFAOYSA-N	463.332	4.469	30	40	JIEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1	408918119	GIPCIOQKZALLDH-LQDNNDEMSA-N	455.311	4.461	30	40	JIEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1O	409075395	YEHAQKNKUOZPOU-IFRROFPPSA-N	481.168	4.378	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC	409287147	YVBHFWPGAQWTAB-UHFFFAOYSA-N	474.355	4.365	30	40	JIEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O	1531382599	AREKYSASYVJSEV-ZMOGYAJESA-N	450.292	4.422	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(F)cc1	4766863	RNNSJADHJLSWKM-OAEOJWKDSA-N	493.531	4.061	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1	8415734	CSQSGZUUTNONMR-ZPZUNKDASA-N	489.568	4.409	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	8926816	YPIWATYFUDWSHR-RUZDIDTESA-N	478.589	4.119	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9042150	KBQTYQPHACZSST-SBXHHDGASA-N	496.991	4.049	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	9110148	IQFPUCAJPMETOG-HSZRJFAPSA-N	473.481	4.493	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	9728232	HNPYEFPGNIJWNO-HNNXBMFYSA-N	477.556	4.452	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)nnc1-c1ccc(OC)cc1	12786079	YSYMHBAVTLFBAZ-UHFFFAOYSA-N	460.462	4.192	30	40	JIEB	
C=CCN(C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1nc(-c2ccccc2)cs1	19627958	YWURTWQIWQUVRK-UHFFFAOYSA-N	492.626	4.190	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	20561739	NMLPLHKMNWPHFM-CHJPCADRSA-N	493.556	4.056	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)c2ccco2)cc1	26964020	VXDMMUKYIRJOLM-UHFFFAOYSA-N	463.486	4.192	30	40	JIEB	
COc1cccc(/N=C2\N=C(O)S\C2=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c1	95479273	WDZMYSGYHCBDIK-XDHOZWIPSA-N	455.517	4.335	30	40	JIEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(Cl)c1	102736362	PWEBUZBFEMOVOT-GROYHEBESA-N	459.886	4.274	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	138509727	GCFOURIFOINHHZ-YHJVDBJQSA-N	478.010	4.249	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cc(Cl)cc(Cl)c1	408536005	PMQRQCZTJBQLNK-AWEZNQCLSA-N	455.095	4.357	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCC(=O)O	408753233	FQSBUQREOGOBIC-MFOYZWKCSA-N	491.363	4.430	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)cc1OC	408791895	DYVGGJXIWRYHFR-IBGZPJMESA-N	470.319	4.208	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC	408811439	NSAVVXWLOYQFEW-CXUHLZMHSA-N	473.312	4.379	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	409051978	FFCQLSYDERFOSL-UYRXBGFRSA-N	498.944	4.112	30	40	JIEB	
CCCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)NC1=S	409082689	TWOJTQSDRYNOBU-NVMNQCDNSA-N	486.391	4.376	30	40	JIEB	
CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S/C1=N/c1ccc(F)cc1	409235020	NOUBAQGAHZACCN-NFVLHAOASA-N	456.499	4.194	30	40	JIEB	
COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1	2425485	KBXOHDLPOYOXHT-RUZDIDTESA-N	499.596	4.004	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1	9046608	GHEJDKDESUFJIT-HXUWFJFHSA-N	484.325	4.453	30	40	JIEB	
COc1ccc2oc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)c(C)c2c1	10021665	AEFJHQMXPRIEMN-UHFFFAOYSA-N	461.474	4.477	30	40	JIEB	
C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1)C12CC3CC(CC(C3)C1)C2	15396036	AXMRJKHECOUZJR-KMMQNZHGSA-N	477.630	4.475	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)c1	20290129	VHFLLRPEHCRAAE-RUZDIDTESA-N	494.588	4.167	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC	20569617	PDILVYXZBCURLS-GNOCETLISA-N	467.562	4.184	30	40	JIEB	
O=C1/C(=C/Nc2ccc3c(c2)OCO3)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21	20575825	BQTGMOVDKZPZDW-GRSHGNNSSA-N	458.492	4.102	30	40	JIEB	
CC(=O)Nc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1	20575835	ZWIPALDQIRILAA-NDENLUEZSA-N	471.535	4.332	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	33834309	ONBYBEZCUFDFTA-BGXPRYDISA-N	455.551	4.040	30	40	JIEB	
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1	64986077	IYDCVWZWLCPHBB-VWLOTQADSA-N	478.570	4.463	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218233285	NFLXPDWGURTEPA-JQVVWYNYSA-N	494.407	4.160	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OC	408845791	HMBBIXIMAWQDRZ-WOJGMQOQSA-N	469.335	4.469	30	40	JIEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409095196	GQAGJKFACJXEGP-SRZZPIQSSA-N	454.355	4.053	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409354031	WYUWRZJQQWXQKN-INIZCTEOSA-N	469.998	4.017	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl	409370380	PWGZKPLKEKTPTQ-WJDWOHSUSA-N	453.347	4.054	30	40	JIEB	
N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	2235400	LGEGMRVMGQEHDS-UHFFFAOYSA-N	452.514	4.341	30	40	JIEB	aggregator
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1	8861977	HRZUVCSFCKOBHI-OAQYLSRUSA-N	458.426	4.299	30	40	JIEB	
CCOc1ccc(N[C@]2(C(=O)OC)C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1	9008818	DTKCUHLOBICJIZ-MUUNZHRXSA-N	486.524	4.417	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2cccnc2)cc1OC	9302792	FNQOWVMRVHBFEB-HSZRJFAPSA-N	497.555	4.295	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	9411886	AVHVRLYUBUBQBK-DEOSSOPVSA-N	481.545	4.252	30	40	JIEB	
CCOc1cc(C#N)c(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1OCC	12411338	QLOZKMKIKSLXME-UHFFFAOYSA-N	485.452	4.292	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(C)cc1	20309286	PEAAYRLEBINWSH-OAQYLSRUSA-N	487.394	4.383	30	40	JIEB	
C=CCn1c(SC[C@@H]2CN(Cc3ccccc3)CCO2)nnc1-c1ccc([N+](=O)[O-])cc1	25777023	LTRINHFSVVNXTB-NRFANRHFSA-N	451.552	4.032	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)c(Br)c1	33834255	WSQIWORFFRDESF-RDBACFOTSA-N	494.357	4.154	30	40	JIEB	
C=CCN(Cc1ccccc1F)C(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1	57993021	RNNZOFAERNLVBF-UHFFFAOYSA-N	454.523	4.464	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96101548	RCZCVERQUVNNCN-NRFANRHFSA-N	467.547	4.021	30	40	JIEB	
CC/N=C1\S/C(=C/c2cc(Br)cc(I)c2O)C(=O)N1CC	102443838	ADUYURWMSLDHOD-NCZFNZNSSA-N	481.153	4.071	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OCC)c2)cc1C	102863446	LSEZRPDSAYHDNP-NPJIAGGLSA-N	496.604	4.262	30	40	JIEB	
N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21	103027554	BZBVXZLIDJHKLY-ANNHOSHMSA-N	455.464	4.211	30	40	JIEB	
C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@H](C)[C@H]1C)OCO3	255966730	CGWKMZYZZCWGCK-DXPUHKARSA-N	482.529	4.285	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Br	408808913	GKFPEXCVPFMUJS-OQLLNIDSSA-N	473.710	4.089	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccccc1F	408890025	MSMURRPZCLUGAN-ZMOGYAJESA-N	493.354	4.488	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(F)cc1	408961147	AQBYWWOMEMIVGO-KTVYXKAUSA-N	454.264	4.370	30	40	JIEB	
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O)cc1	409289951	PWTVBIMOVKNYAH-UHFFFAOYSA-N	451.324	4.463	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409352820	WVJGLDUFZDDBLI-JOCHJYFZSA-N	479.606	4.331	30	40	JIEB	
CC[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409404300	KJZXFMKSFFVFBX-ZMPPFODHSA-N	451.748	4.421	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)s1	3325241	BEPQVCSLOGHFNX-GFCCVEGCSA-N	481.452	4.065	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(I)c3)c2C#N)C1	3375885	OBNSMNIYYJZCDN-LLVKDONJSA-N	480.327	4.145	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C	3643536	SULVGSPOGIBNBK-LJQANCHMSA-N	474.494	4.356	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	9350819	NDFHAQWSELDPGI-RUZDIDTESA-N	496.604	4.269	30	40	JIEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1	13040787	ITWNOMUQVZIRML-UHFFFAOYSA-N	476.407	4.045	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1	13571223	NOTWNRINUAPJNR-QHCPKHFHSA-N	476.485	4.348	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	102557894	LUSQSESZHFVAHD-YCASGBEESA-N	467.562	4.184	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC	408896682	HIAFQACKKGVXFQ-UYRXBGFRSA-N	482.920	4.206	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	409075602	ZDDCQLYGONKCBL-CXUHLZMHSA-N	461.699	4.220	30	40	JIEB	
COc1cc(OC)c(OC)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409307755	WDESXUCKICRQOW-UHFFFAOYSA-N	474.355	4.365	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O	409317365	PGYRFCHNZGRMIW-ZDUSSCGKSA-N	472.339	4.489	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	409357240	PMPRYGXYLPYIMC-UHFFFAOYSA-N	483.550	4.308	30	40	JIEB	
COc1cc2c(cc1/C=N\n1c(C(C)(C)C)nc3ccc(Br)cc3c1=O)OCO2	1531161844	CDAAWYQBSRNFLV-RMORIDSASA-N	458.312	4.076	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	4067075	DCIXLNUOWUEUQF-LJQANCHMSA-N	462.340	4.251	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1	6407879	ODRADZQJCFAUHA-HFJWLAOPSA-N	481.545	4.156	30	40	JIEB	
O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1	8872002	OKMURKKSSNWQSV-YZSQISJMSA-N	475.553	4.256	30	40	JIEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)ccc1O	8872100	MLPKWFSRHFVUIS-ZVHZXABRSA-N	472.465	4.427	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(CC)cc1	9672915	NZKVCJDZCQWMLF-PDXHDDNESA-N	471.619	4.158	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](c1cccs1)C2	12412437	NWHQRVOUICCRFL-SSKFGXFMSA-N	481.570	4.081	30	40	JIEB	
CN(c1ccccc1)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1	12470269	WGDJQJACRVASFG-QSFUWUNISA-N	497.620	4.437	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN([C@H](C)c3ccccc3)CC2)nc2sc(C)c(C)c2c1=O	12788670	MYSFGEBFXDLFNA-GOSISDBHSA-N	482.675	4.258	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC(C)C)cc1	20219444	YNMHFDVQSIHFAP-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
N#Cc1cc(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nc1N	23968232	OFIKLNHQAWBFQL-HNNXBMFYSA-N	450.574	4.000	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nc2nc(N3CCCCC3)sc2c1=O	65320123	VVKLWYBXYRSHEC-UHFFFAOYSA-N	469.636	4.323	30	40	JIEB	
O=C1O[C@@H]([C@H](C(=O)/C(O)=N/c2n[nH]c(=S)[nH]2)C(=O)c2ccc3ccccc3c2)c2ccccc21	73353195	VFDIEXPTWUSPAD-FXAWDEMLSA-N	472.482	4.188	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1	102868537	VCRYHCPJVJOFPM-OTQMSCLFSA-N	470.525	4.426	30	40	JIEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102929829	GLRJNXJIMFVQPD-ZHHPLPSFSA-N	483.008	4.391	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC	408893446	APCVVJHRNXOXLO-PDGQHHTCSA-N	470.909	4.369	30	40	JIEB	
COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]	409280188	JUQCMMGJEQQRJC-UHFFFAOYSA-N	496.115	4.029	30	40	JIEB	
CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1	409357043	IIBJBGOFILJZAV-OHTDUKGKSA-N	465.505	4.002	30	40	JIEB	
CC(C)(C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407062	SHPYCFTVOIJEMA-GVAFMPQTSA-N	451.748	4.421	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1	2674100	XDPZRTZZFOLITE-AIDNLNPPSA-N	463.571	4.371	30	40	JIEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)o1	9065276	PLORDVDUKQJSJL-HOGKFDNTSA-N	466.534	4.496	30	40	JIEB	
COc1ccc(N2C(=O)[C@@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	9184112	HVSGOIKFUIBDKE-JOCHJYFZSA-N	478.492	4.478	30	40	JIEB	
Fc1ccc(Nc2nc(N/N=C\c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1	15188137	OOWGKJHNBUYTEW-ZMFRSBBQSA-N	461.423	4.056	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1	20191008	SDMDHESHSODIQL-NRFANRHFSA-N	485.378	4.154	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1	20233274	HDAOZRHUHXRODZ-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)c(OC)c1	20569630	JHOZIYWWANHHPC-LIAVLPADSA-N	497.588	4.280	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634943	CNRYQCAGPNDUEL-KJSDEICGSA-N	468.950	4.396	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1F	35144416	GLYVBJIEFNIPMR-HNNXBMFYSA-N	498.540	4.042	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	101100206	JKPUOGULYQAUAB-NHFXJNLRSA-N	484.325	4.297	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	101287809	LLIOAXWWSJNDGW-NXLSWJSLSA-N	496.991	4.049	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310524	JZQSCMFUBCVXFG-LYZDYTFKSA-N	472.632	4.018	30	40	JIEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1	102861170	NNUOVDOYJUQADF-IYGWJSLMSA-N	465.546	4.257	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl	102874368	FOZUASFYGYEWCF-WOOAAIBNSA-N	493.785	4.094	30	40	JIEB	
C=CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC	409054266	IRHUPAMUKRUVRB-CDYFAGBUSA-N	483.502	4.490	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)cc(Cl)c2OC)C1=O	409085877	SXHNXBNZVXLPMS-GHXNOFRVSA-N	474.760	4.069	30	40	JIEB	
COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O	409405817	VTHMXGDBRHGADO-UHFFFAOYSA-N	450.292	4.422	30	40	JIEB	
CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1	1441372	NASNFHVQDRJWNB-IBGZPJMESA-N	460.646	4.492	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9065606	UIVTYJYYLDQTDV-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	9086244	PCGZKXBBNJBGTM-LAUBAEHRSA-N	457.910	4.115	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	9125737	UKFOCWWAKBDSGA-UHFFFAOYSA-N	457.877	4.255	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCc3ccccc32)c1	11684518	MKNZYDOLDAHKIO-UHFFFAOYSA-N	471.538	4.035	30	40	JIEB	
O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	12376264	DNUQXQCKVIUBSH-DEOSSOPVSA-N	456.464	4.086	30	40	JIEB	
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1	17113602	BZFFGUKGGAYAEM-KRWDZBQOSA-N	453.564	4.258	30	40	JIEB	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(I)cc1	33367364	NAYQETYGJDIHBY-HNNXBMFYSA-N	498.114	4.262	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	34701772	ARCNHQKGPXAVRV-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	102169224	HDNYSPBGIQWELB-NXLSWJSLSA-N	450.579	4.403	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102487090	WVZZVYNPAMYFTF-LFVOPCPISA-N	469.291	4.380	30	40	JIEB	
Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccco1	102862232	DVZRMSGKLFQKGV-FSSWDIPSSA-N	459.527	4.451	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccs2)nc1C	102865924	WJLXJOSVLBKNBH-IBOXJLQUSA-N	454.529	4.316	30	40	JIEB	
O=C(COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1F	409407570	MRWQXOSZIFJKDJ-NKSQBKDSSA-N	483.499	4.137	30	40	JIEB	
CC(C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409408803	ZLBPIAVXDAYSDH-GVAFMPQTSA-N	482.172	4.140	30	40	JIEB	
CCOC(=O)Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	1531384878	MUMSNJFVCKYVMX-LQKURTRISA-N	450.498	4.464	30	40	JIEB	
Cn1c([C@H](C#N)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)nc2ccccc21	6199015	PPKOLSBCJFQMSI-QGZVFWFLSA-N	470.982	4.281	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)s1	9424212	SAZSHFBHPUKEHH-SFHVURJKSA-N	469.906	4.054	30	40	JIEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1nc(-c2ccc([C@@H](C)NC(C)=O)cc2)cs1	12049655	KESXICAZLXEOTO-OAHLLOKOSA-N	464.547	4.295	30	40	JIEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c(C#N)c1-c1ccccc1	15303848	ARHCCYFDHCYEJO-SFHVURJKSA-N	459.918	4.152	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1	16805755	AZLXFUUDDQDJLI-IBGZPJMESA-N	451.479	4.333	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	20132115	WOHJFQHVGSWJNT-JOCHJYFZSA-N	463.490	4.261	30	40	JIEB	
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@@H]12	20466482	PXRZXVQAEUXJHG-WJLKHZGZSA-N	465.638	4.129	30	40	JIEB	biogenic,in-vitro
C=CCn1c(SCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)nc2sccc2c1=O	36855161	KWHRIIWSDDGFPG-OAQYLSRUSA-N	498.674	4.088	30	40	JIEB	
C#CCn1/c(=N\C(=O)c2c(-c3ccccc3Cl)noc2C)sc2cc(S(C)(=O)=O)ccc21	100875941	VFFOTVZIAZWRMZ-ZNTNEXAZSA-N	485.974	4.097	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1	102897932	SUXXNKABUBPSCM-IUKMQXEJSA-N	471.509	4.131	30	40	JIEB	
COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OS(=O)(=O)c1ccccc1	408889462	HFJFNAJCWNCLHZ-QNGOZBTKSA-N	466.540	4.355	30	40	JIEB	
C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)C1=O	409125475	MQYNAJJEQNSIQN-BKUYFWCQSA-N	468.535	4.061	30	40	JIEB	
COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	409135063	QXPGIDBZJLFWPK-WWPQFBBKSA-N	484.468	4.123	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC	409223652	JBRHFMQOCSJCOL-UNOMPAQXSA-N	486.343	4.389	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1C#N	409360607	QLODUDDLMRKPIB-UHFFFAOYSA-N	474.904	4.487	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	6089719	RIYPASNMAVCKHD-DEOSSOPVSA-N	474.513	4.281	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(OC)c(OC)c1	9019150	FDQKHFUWLCZSTR-XMMPIXPASA-N	483.561	4.272	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C	9353243	PQLXOYFLKBLVQD-VWLOTQADSA-N	496.604	4.418	30	40	JIEB	
COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(OC)c(OC)c2)C1=O	9850749	APWOCJAZGBIRRK-BGGVIUSWSA-N	464.902	4.316	30	40	JIEB	
O=C1Nc2c(cc(Br)cc2[N+](=O)[O-])/C1=N/N=C1/CCCc2c1[nH]c1ccccc21	12436491	KYIXHDGTJPUCGM-IWIPYMOSSA-N	452.268	4.320	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nnc1-c1ccoc1C	12802399	XKSYJQOQQXIMIY-UHFFFAOYSA-N	478.043	4.184	30	40	JIEB	
C[C@H](CNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1ccccc1	13039909	XWVAZRGLCNTUBI-LJQANCHMSA-N	487.581	4.366	30	40	JIEB	
CC1(C)Cc2c(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)cc(N3CCOCC3)c2CO1	27345096	VGKBSEUDRRBIEA-UHFFFAOYSA-N	467.547	4.129	30	40	JIEB	
N#C[C@@H](C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1nc(-c2ccccn2)cs1	48314063	DPOAMWHXSPADCW-IBGZPJMESA-N	460.540	4.496	30	40	JIEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)c2ccccc2C1=O	100518921	YAPDISAETYQYKP-JEWPKMHUSA-N	471.469	4.116	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1C	102864472	PYTWKKLQEQRXKN-NXLSWJSLSA-N	465.594	4.332	30	40	JIEB	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1	409083224	KTFAYOAMRQXEMA-UYRXBGFRSA-N	469.902	4.461	30	40	JIEB	
CC(C)OC(=O)COc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409301774	CCNPDSRNOUQKGE-UHFFFAOYSA-N	486.366	4.495	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccnc2)cc1	1413528	FADGGPMFXDNZTM-DEOSSOPVSA-N	453.498	4.393	30	40	JIEB	
CCOc1ccc(N[C@@]2(C(=O)OC)C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1	9008413	DTKCUHLOBICJIZ-NDEPHWFRSA-N	486.524	4.417	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccco3)cc2)c1	9373767	PQHHOZAFFNHYJJ-DEOSSOPVSA-N	460.530	4.307	30	40	JIEB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9870270	STWJJBTZEKRASH-HHHXNRCGSA-N	450.498	4.358	30	40	JIEB	
N#CC1(NC(=O)COC(=O)c2ccccc2Sc2ncnc3sc4c(c23)CCC4)CCCC1	13108183	XEJLZKBUQRGHRQ-UHFFFAOYSA-N	478.599	4.441	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCN(Cc3ccccc3)CC2)nnc1C1CCCCC1	18954843	NTKVUVIQCSLTLW-UHFFFAOYSA-N	453.656	4.385	30	40	JIEB	
C=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C(=O)c3ccccc3F)CC2)c1=S	30587178	YBHVUGOLWYRVMG-UHFFFAOYSA-N	471.989	4.475	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3cccs3)N(C3CCCCC3)C2=O)cc1	33734331	FMSNIPUWYKKOCJ-IPVOUAOMSA-N	491.660	4.407	30	40	JIEB	
CN1C(=O)/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1	100316074	LVPYCTMSMCVDBA-ACWMPWAISA-N	466.582	4.496	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102858999	NIRFZILRJHQHKX-SBXHHDGASA-N	493.535	4.332	30	40	JIEB	
NC(=O)C(=NOC(=O)c1ccccc1Cl)c1nc(-c2ccc(Br)cc2)cs1	254486176	PIEPJFSDDNUTTR-UHFFFAOYSA-N	464.728	4.272	30	40	JIEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(O)c1	408587886	HQEIUCCOVAYXQS-FKPXTBSCSA-N	452.510	4.406	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1O	408741346	LIMXMFPRZVZMAB-MHWRWJLKSA-N	487.375	4.032	30	40	JIEB	
CC/N=C1/S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)N1CC	408928334	AAUYOIIIDPVLGH-YUVUWNHWSA-N	464.179	4.238	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	409351936	XRPOROXEPVNXQP-SFHVURJKSA-N	470.624	4.087	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1	409361071	PXNDJLKCUKSQAU-UHFFFAOYSA-N	499.021	4.388	30	40	JIEB	
CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)CN(C)[C@]21C(=O)Nc2ccc(F)cc21	585145653	PBEOIMSKLQGCPF-ZMFWNBPTSA-N	493.629	4.410	30	40	JIEB	
C#CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531188303	GSIZPTQKDJVYSE-CFRMEGHHSA-N	483.322	4.259	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccs1	4765052	RALJNBDTLUUGNV-BPSNYSSFSA-N	451.544	4.105	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	8858438	UNVKRNNGUVRKPV-VWLOTQADSA-N	478.589	4.084	30	40	JIEB	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1S[C@@H](C)C(=O)Nc1nccs1	9263793	KRLWFOHTXKOALC-HNNXBMFYSA-N	455.609	4.498	30	40	JIEB	
Cc1ccc2cc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)c(Cl)nc2c1C	13015606	QCQPQPLQDDSLPK-UHFFFAOYSA-N	457.939	4.054	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)cc1OC	15920279	ARCFBRIGJUTMPU-QFIPXVFZSA-N	451.450	4.257	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccnc3)c2c1	15920430	DFLLTJQIIKYAEH-XMMPIXPASA-N	453.498	4.393	30	40	JIEB	
N#C[C@@H](/C=N/OCC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	20218843	AHLZTUWBUSYMCA-ZBXWGFIZSA-N	474.270	4.245	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(Br)cc3)oc12	20219885	VFVWGWYGGVDJNA-HXUWFJFHSA-N	499.361	4.344	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)c(C)c1	24081075	YQGDISVNZPXFDC-VWLOTQADSA-N	478.589	4.489	30	40	JIEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CN1CCN(CCc3ccccc3)CC1)CCCC2	24680330	NFHRTWACAQNWHF-UHFFFAOYSA-N	467.617	4.027	30	40	JIEB	
CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(/N=C(\O)c4ccccc4)ccc23)CC1	36357469	OFIZBNOKAGPFHK-JOCHJYFZSA-N	478.549	4.483	30	40	JIEB	
C/N=C1\S/C(=C/c2ccccc2OCc2ccc(I)cc2)C(=O)N1C	100248886	QRMXCBCKPRWYAP-SMSCYPBYSA-N	464.328	4.402	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102368991	SGBGKKVQVKTXNR-LFVOPCPISA-N	480.502	4.168	30	40	JIEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)c(C#N)c1C1CC1	113563354	LDCNDPBPLPVGQT-CQSZACIVSA-N	458.330	4.016	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1	226668834	LDUMHHQYGHDMDV-TXOWQRNRSA-N	477.358	4.415	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C(C(=O)OC)=C1C	408878212	YFXMPMITACISNM-BKUYFWCQSA-N	466.921	4.216	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC#N)c(Cl)c2)C1=O	409007461	QJRJZOHSXONFRE-UYRXBGFRSA-N	482.945	4.412	30	40	JIEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1C	409199730	JMWHMCJZAOAFLI-POHAHGRESA-N	450.292	4.352	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C	409284462	LKVKVSWHXLOSLY-UHFFFAOYSA-N	457.372	4.457	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1	409295785	GCPGQDGPGSEHEZ-AWEZNQCLSA-N	486.366	4.279	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	409356616	GJBLSXCJGFTYEE-UHFFFAOYSA-N	495.835	4.033	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1	649084	CLSAXZGVICRULU-AVRWGWEMSA-N	463.530	4.334	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O	1897818	AGELCMLBLRKFFY-KSEXSDGBSA-N	477.425	4.456	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	2190964	NRYKTVAPOXHBBG-QMHKHESXSA-N	467.543	4.028	30	40	JIEB	
COc1ccc(C(=O)CSc2sc(C(=O)c3ccc(OC)c(OC)c3)c(N)c2C#N)cc1OC	2339297	FMOIHWMTDKLBGR-UHFFFAOYSA-N	498.582	4.442	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1	2401463	ROWZNXJIHYZFIL-HXUWFJFHSA-N	453.502	4.362	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1	2723573	UEMYLMVVXWJQAF-UHFFFAOYSA-N	464.956	4.067	30	40	JIEB	
Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1	8892461	FEJXEXXVJFNUFU-DEOSSOPVSA-N	471.479	4.107	30	40	JIEB	
CCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c2ccccc21	12569875	REMAKVIMKYZTJY-DAFNUICNSA-N	499.936	4.232	30	40	JIEB	
CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568567	HERZYDAYKQVZSW-QFBILLFUSA-N	451.519	4.115	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)cc2)nc1C	17056347	ALOZGIJOHKVJFO-LJQANCHMSA-N	494.525	4.044	30	40	JIEB	
C/C(=C/c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	38154033	HESCAJZNRMSMJG-XYJMCHMJSA-N	493.666	4.087	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	72191968	IUXAPFTVWBZOOK-NVXWUHKLSA-N	470.624	4.167	30	40	JIEB	
COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCc1c(Cl)cccc1Cl	97940147	WFHYYMKERHSKLF-UXBLZVDNSA-N	450.274	4.201	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)s1	223012483	FNPUXBPFRIAZGK-UHFFFAOYSA-N	460.606	4.486	30	40	JIEB	
CN1C[C@H](c2ccc(OCc3ccccc3C#N)c(Cl)c2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	408567207	QGMPSQHZCRKNTK-LUPFDQBXSA-N	488.931	4.313	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1CC=C	408777149	VXDWXNVWVRGGIX-DEDYPNTBSA-N	493.357	4.473	30	40	JIEB	
C/N=C1/S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C(=O)N1C	408928636	CRYSSYTYDQLJJA-DZHGSHHNSA-N	489.338	4.274	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC	409083734	WDOGRKBUUZNZAE-WJDWOHSUSA-N	498.386	4.255	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)cc1	409310215	SFYBFMLBKIHRTP-CQSZACIVSA-N	472.339	4.107	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(OC)c1	1531197326	XARBDAUXKBLRES-LSHDLFTRSA-N	450.720	4.361	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1	679225	VRZVWFNXTWSXQZ-OSPHWJPCSA-N	451.494	4.378	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl	8385305	VKKJDONHKPIKJJ-ANYUSWCHSA-N	470.860	4.015	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(Br)cc1	9135575	QPYSQDJIXRMSPB-SELCWUDQSA-N	463.397	4.274	30	40	JIEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1	9310622	QODDTMJHZWFMAK-QFVBLGFASA-N	495.000	4.017	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1	9379673	NQTDKFIQHSRMTK-JOCHJYFZSA-N	460.442	4.395	30	40	JIEB	
COc1ccc(CCN/C(=N/C(=O)c2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1OC	9851033	KGUWHGOQPBIDFZ-UHFFFAOYSA-N	467.957	4.205	30	40	JIEB	
Cc1cccc(OCCCC(=O)N2C[C@@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)c1	12638098	HPWHFFUZEANKQI-IUBFCHALSA-N	475.636	4.056	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccncc2)cc1Cl	20149962	MGSXURKRYSFAJU-JOCHJYFZSA-N	471.985	4.444	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC	20231872	IANZUISHRAVVHV-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32507363	KUMATQCAPSAUQF-ZKACAFABSA-N	489.833	4.491	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1Cl	96101691	LAPPNFJXKNJOFW-NRFANRHFSA-N	469.900	4.353	30	40	JIEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1	101062614	YLAVTRHDNKVZDL-DPEHCCBOSA-N	451.114	4.263	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102929970	YREQCYCAIOXYOY-JBCNATCCSA-N	496.361	4.166	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	408719089	IROVONORUQPDKY-WRRWFRCUSA-N	450.922	4.459	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC	409306295	PUEWYKPJICNOEI-QGZVFWFLSA-N	463.534	4.275	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)OC	1531238776	XBRPMJZMFYIWFE-BHGWPJFGSA-N	492.757	4.199	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1	8741074	YOZNTCMNAADECN-OAQYLSRUSA-N	464.474	4.182	30	40	JIEB	
COc1cc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc(OC)c1OC	9097151	ZJTFSJMJBAQDAJ-KRWDZBQOSA-N	470.529	4.473	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1	9241021	LERYSNNWKJFRJE-LJQANCHMSA-N	478.526	4.420	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20219210	XTPRUBNRGQWYMK-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	21486994	OFIHRDWYQVMJSV-RUZDIDTESA-N	479.621	4.380	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1C#N	27519363	IKEAMZHYAVGFOF-WYMPLXKRSA-N	462.422	4.463	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32504252	HDJUEKCCJWOQSX-LPIXQNDASA-N	478.595	4.323	30	40	JIEB	
C=CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc2c1CCCC2	46086775	DKSOZZJNNKEHRB-UHFFFAOYSA-N	467.547	4.467	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1	59410383	QCVIXAABXULAPJ-ZLJCIFFXSA-N	459.030	4.296	30	40	JIEB	biogenic
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](C)C(=O)O	96111493	WCFJCDWCDZAMPA-AAIDRDNSSA-N	461.942	4.058	30	40	JIEB	biogenic,in-vitro
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C(=O)O[C@@H]1C2	100759390	FUBSUTQBTFQBSL-MIADSUTOSA-N	480.693	4.408	30	40	JIEB	biogenic
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c1	112362165	DTQWQEWEZCFKNS-OVKZZRKASA-N	497.617	4.460	30	40	JIEB	
CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)ccc1OCc1ccccc1C#N	409065350	KUVDHDIRMXVZGR-VRCTWVPOSA-N	466.515	4.134	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc(C(=O)O)c1	409364814	MFCHCGCQYSWJQN-UHFFFAOYSA-N	499.523	4.389	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	714649	KODIRXGQFDBGPM-FQEVSTJZSA-N	465.481	4.324	30	40	JIEB	
C=CCn1c(SCCC(=O)Nc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3	1514882	XJEDWMNILUZFCS-UHFFFAOYSA-N	469.588	4.372	30	40	JIEB	
CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	6878311	FWHOQGCCEFHPBM-UHFFFAOYSA-N	483.619	4.428	30	40	JIEB	
CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1	9410126	ODLSAQJUSJKNBU-OXQOHEQNSA-N	454.573	4.396	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)nnc12	9672477	YVUDJTQVPAXKPG-CQSZACIVSA-N	490.614	4.019	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC	20264571	UFYMYKLWLKGXRC-QHCPKHFHSA-N	470.541	4.153	30	40	JIEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101303368	IEUCQULRDFJSDS-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1	102550543	VQAZBIWDSRLIFA-AYWGPLOBSA-N	484.980	4.265	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(C)C)cc1	102880468	JSLLPEJQXDJOAC-ZZIWUOEGSA-N	495.620	4.305	30	40	JIEB	
CCCn1/c(=N\C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919366	PMUKQKBHBKAYCO-RRAHZORUSA-N	466.328	4.287	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl	102929671	WUIZAKXMPYLFSO-WOOAAIBNSA-N	450.318	4.379	30	40	JIEB	
CC(C)COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	408603425	QSGOPAILAIQKOW-ZVHZXABRSA-N	488.434	4.315	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1O	408900571	YWRGMVPXNVNBPG-UHFFFAOYSA-N	479.314	4.049	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1	409282233	MWGOQJHKZOEZPN-UHFFFAOYSA-N	469.383	4.175	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1cccc(F)c1	409350888	UVDBKRMXVPSTEP-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531180180	NODZJUOMPXFTKW-VLKICEKPSA-N	486.366	4.279	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)O)c2ccccc12	1531332494	OZRDEBCUNFHHEJ-BRJLIKDPSA-N	481.350	4.341	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	707357	ACTRFBJHLBZIQS-UXJBYQTMSA-N	472.338	4.373	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1	9046263	DYLYWEGLIVPILV-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Br)c1	9356655	AQUXHJMESLKEAE-HXUWFJFHSA-N	474.351	4.461	30	40	JIEB	
Cc1ccccc1OCCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	9435026	UHQKDTMGWGTYPW-VFCFBJKWSA-N	487.608	4.284	30	40	JIEB	
N#Cc1ccc(OCCOC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cc1	9603497	XNTJMTIINKLKKQ-UHFFFAOYSA-N	467.525	4.066	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	9994303	BQIJBNGRFKMJLX-RUZDIDTESA-N	496.579	4.224	30	40	JIEB	
CSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2sccc2C#N)cc1[N+](=O)[O-]	10021684	UXLAPOWFPBUDKP-UHFFFAOYSA-N	481.511	4.276	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)n(C)c2)nc2cc(-c3ccccc3)sc2c1=O	24984470	NKWMSCINNGZLQK-UHFFFAOYSA-N	494.598	4.167	30	40	JIEB	
CC(=O)[C@H]1[C@@H](c2cccc(I)c2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	36254091	SXSDSLKBZGCQBZ-QHAWAJNXSA-N	465.294	4.407	30	40	JIEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)CC1	95101393	KLFJJZYCNMKDID-HFTWOUSFSA-N	459.468	4.405	30	40	JIEB	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCOCC1)C2	100969611	ZCAUOVGMFSRWCT-INUIQVKHSA-N	476.678	4.349	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	101057217	ZNOLICLNGBVYTO-LFVOPCPISA-N	480.274	4.379	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(O)c2)cc1	102526542	LKOJTLPCNBPVCG-CJJGVWJISA-N	486.568	4.263	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C	102803679	FLZRUKMCGRNMMQ-GROYHEBESA-N	470.478	4.295	30	40	JIEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)c1C#N	409006800	LBYSPFJUSUDHCY-MUXKCCDJSA-N	473.533	4.189	30	40	JIEB	
Cc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)NC2=S)c1C	409125133	CFFOCUJPMXLHAA-LPYMAVHISA-N	454.555	4.414	30	40	JIEB	
Sc1nnc(-c2ccccc2)n1/N=C/c1cc(Br)c(I)o1	993776	RXHQCMCFMIYDLE-FRKPEAEDSA-N	475.109	4.076	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1	8415627	SOSZQTUEAKTWLF-YSZBQJHXSA-N	495.597	4.471	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1Br	8445242	VUEROPLEGYDAQH-LICLKQGHSA-N	479.327	4.422	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)Nc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8974843	DYIKFHWQXJRIJE-MGDCHWCSSA-N	494.507	4.284	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	8996926	YYIJAHFZHCILEK-LJQANCHMSA-N	478.526	4.420	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n(C[C@@H]2CCCO2)c1C	9208309	MVMVGZOUDINEHK-FQEVSTJZSA-N	476.606	4.345	30	40	JIEB	
C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccccc1C#N	9965682	NJLPYHGKBHBVJY-KRWDZBQOSA-N	484.585	4.251	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)nnc1-c1ccccc1	9972204	JBKZLCFYPOPQEV-QGZVFWFLSA-N	486.557	4.158	30	40	JIEB	
CC(=O)[C@@H]1[C@H](c2cccc(I)c2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	36254081	SXSDSLKBZGCQBZ-PWRODBHTSA-N	465.294	4.407	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102728166	ZYTGUVSVTLWRLL-MOBKVPTQSA-N	464.474	4.025	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(C)C	107537534	RCLNWZNWEDCRAK-UHFFFAOYSA-N	481.597	4.430	30	40	JIEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)c(I)c1	107726642	LOPALBJZKDMSBX-UFFVCSGVSA-N	473.767	4.342	30	40	JIEB	
Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)o1	408718449	ORYUACMOUUROMO-JFLMPSFJSA-N	486.536	4.203	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1	409344405	GTOSAVDZFILROG-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1	2072154	CYFPYXHVXDQVEN-BCHFMIIMSA-N	495.547	4.394	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc2sc(CC)cc2c1=O	3395942	FFVYUPKSDGPTBW-LBPRGKRZSA-N	474.564	4.243	30	40	JIEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	9019480	URXZPKASVXTEHG-UGKGYDQZSA-N	458.562	4.274	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)CC2	12659250	UCSAOIGRLWQSRE-FIUUUHTBSA-N	455.595	4.150	30	40	JIEB	biogenic
C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccc(C#N)cc1	12945904	JZSJQSMFVPWOMZ-KRWDZBQOSA-N	484.585	4.251	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	17196733	ZHNSOBDBPLMMJG-QRQCRPRQSA-N	454.954	4.193	30	40	JIEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC	17242811	GYRCQGNQRXXSJP-NRFANRHFSA-N	461.522	4.024	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1C	59104495	QNGWKVMUBGWUCH-UXVYDAHRSA-N	459.955	4.206	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccccc1	409123237	AYDCYYOSJKBIPT-LXDPFISSSA-N	455.555	4.303	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	409132183	WWCUDNZHUFMOCZ-UDWIEESQSA-N	497.525	4.212	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3ccc4ccccc43)C[C@H]1C)C2=O	604405123	KOQBAKVTTNFHEW-WZQKQDCOSA-N	480.948	4.408	30	40	JIEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC#N	1531339506	RPOHIVXEUOFZCO-CVKSISIWSA-N	482.382	4.352	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1	1438604	FIMVJNWABSZERI-CRICUBBOSA-N	463.530	4.247	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1	2137141	FCIDSZKDWFLSRB-UHFFFAOYSA-N	499.814	4.483	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1	12894014	IIHNKVXUDCNTJW-UHFFFAOYSA-N	453.491	4.263	30	40	JIEB	biogenic
Cc1c(C#N)c(NC(=O)CCn2nnc(-c3ccc(C(C)C)cc3)n2)n(Cc2ccco2)c1C	14159152	VXXCZBSBGNJAFV-UHFFFAOYSA-N	457.538	4.424	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20265162	DOWOCTHOQHINDO-DEOSSOPVSA-N	466.578	4.322	30	40	JIEB	
C=CCN(C(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)c1nc2c(s1)CCCC2	32966768	IEJLJJBDKMSILO-UHFFFAOYSA-N	474.435	4.216	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3ccccc3S2(=O)=O)cc1OC	32984481	OWHTVEKQYDWOCR-UHFFFAOYSA-N	464.543	4.420	30	40	JIEB	
O=C1C(=Cc2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)c2ccccc21	59490088	DMJIQFQCPYEKPX-UHFFFAOYSA-N	453.498	4.380	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F	408596656	SPYPCYSUTRTEEN-MRXNPFEDSA-N	483.569	4.142	30	40	JIEB	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccccc1Cl	408898126	USWLTZOLHUUBPB-ZVBGSRNCSA-N	489.766	4.089	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OCC)c2)C(=O)NC1=S	408902700	QDSBMRXTZZAIOT-WOJGMQOQSA-N	470.978	4.439	30	40	JIEB	
N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21	409202712	UFMCYAJMGMFMNH-ZMOGYAJESA-N	493.498	4.232	30	40	JIEB	
C#CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409301266	BYFIVBJMCOBGSG-UHFFFAOYSA-N	469.295	4.085	30	40	JIEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC(C)=O	409307786	WJVHTTUXVQNPNI-UHFFFAOYSA-N	484.350	4.402	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)c(OC)c1	524730994	GBKPWCCKRYFNJD-TXAUKBGOSA-N	474.465	4.475	30	40	JIEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1	870789	FTAYZDJJLMSEDA-BVZFJXPGSA-N	463.530	4.334	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC	2425368	DCXRTTVKVRNIPA-OAQYLSRUSA-N	483.528	4.371	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=N)N3N=C(COc4ccccc4C)SC3=NC2=O)cc1OC	8495469	NSJHTBXUKGZKRD-BMXMFTLKSA-N	462.531	4.267	30	40	JIEB	
CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCC3)CC2=O)cc1	8938765	BFDXAMJXMPQUQO-IBGZPJMESA-N	492.576	4.025	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc2c1	9186356	GBUPKLCKBPRNQO-UHFFFAOYSA-N	464.537	4.477	30	40	JIEB	
COc1cc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)cc(OC)c1OC	9423873	BLTAGDIBPSPLDZ-NKVSQWTQSA-N	460.486	4.076	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1	9425140	YPXILFRUBYAXIW-VWLOTQADSA-N	495.572	4.498	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20358777	TZOMAZLRZVFBQH-QHCPKHFHSA-N	481.549	4.302	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OCC)c1OCC(=O)OC	59135618	USOVARSGLRIJGX-XDHOZWIPSA-N	482.464	4.011	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	102926206	UMRZHYZVPUFBNC-AYWGPLOBSA-N	481.549	4.065	30	40	JIEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC	409282078	NWBNHWCGAQMXQQ-UHFFFAOYSA-N	493.560	4.286	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1	1531296521	AGFWFPXRTNXISB-NISMRDLLSA-N	472.339	4.407	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC	2398338	OOHMBDMNUPIBPH-OAQYLSRUSA-N	483.528	4.371	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	6136553	TWMTZQJILJWXEI-XMMPIXPASA-N	456.498	4.434	30	40	JIEB	
Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)c1	9345287	VSTAEPNXKRHVGX-UDHMRXHWSA-N	471.969	4.003	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O	9359431	PFGQYTXXMYQACU-NPJIAGGLSA-N	496.604	4.199	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccccc1	9447092	YLWULRGCFAZEAR-UHFFFAOYSA-N	476.343	4.467	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccc(C)c1	9666559	CTISGVURQVUKKB-AWEZNQCLSA-N	489.523	4.092	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nnc(CC)s2)ccc1Cl	12792401	PSPDFMZSJWNFCC-UHFFFAOYSA-N	462.984	4.388	30	40	JIEB	
COc1ccc(-c2csc(N3N=C(C)[C@H]([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)C3=O)n2)cc1	13942606	HEXCUYZXGUKUMU-NRSPTQNISA-N	493.976	4.220	30	40	JIEB	
COc1ccccc1Nc1nc(Cl)c(/C=N/N2C(=O)N[C@](C)(c3ccccc3)C2=O)s1	23097318	ZYPBPGUGTZVUQW-OVRHDEQLSA-N	455.927	4.350	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	32508127	FAWDXHUWIPHILA-ZLRXHDJFSA-N	492.622	4.110	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639257	ZCCIMUBLUOKRMF-PKBLUPHSSA-N	469.415	4.228	30	40	JIEB	
COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1	33011229	RGWZQIFWXACGKQ-UHFFFAOYSA-N	450.476	4.276	30	40	JIEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2	59418479	RLZFYPRWBUTCKK-RNHBDSLOSA-N	495.000	4.017	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315673	AXZJZPUBVDYIMB-MAVJWVOHSA-N	476.542	4.157	30	40	JIEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OC(C)(C)C	107884829	XMNYNJGJNHZMJF-UYRXBGFRSA-N	482.533	4.464	30	40	JIEB	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3F)o2)cc1	408780696	IHDGNTQMYHCSLN-BHGWPJFGSA-N	458.287	4.495	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Br)c3)S2)cc1	408964094	FTSRCESVYPYPHR-OVCLIPMQSA-N	497.754	4.466	30	40	JIEB	
Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O	409106817	MXHKAIXSHBGBHU-UYRXBGFRSA-N	458.381	4.486	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1	409277515	CCLBVJYFQKEMAB-UHFFFAOYSA-N	452.268	4.049	30	40	JIEB	
C#CCOc1c(CC=C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409298065	VUZOAXVBZPJACG-UHFFFAOYSA-N	480.362	4.353	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8779531	BBXWMBWXMRYLSG-QHCPKHFHSA-N	484.980	4.039	30	40	JIEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(CC)s2)c1	9725453	GZZZKXILDMGBKH-UHFFFAOYSA-N	493.010	4.396	30	40	JIEB	
COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CO/N=C(\N)c2ccccn2)cc1	12986599	XHFJMACQDQTNRE-SANMLTNESA-N	479.540	4.258	30	40	JIEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(Cl)c1	13689803	JHAAOAKUDOMQGL-KRWDZBQOSA-N	459.886	4.431	30	40	JIEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934727	GBWZUEVDMKNXLU-UUOWRZLLSA-N	457.530	4.184	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl	35877261	ZMNPDTCLQHCNDW-ZSSDLHNXSA-N	452.334	4.170	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Cl)cc1	100175885	XOYMYKYLIUQSAX-BMBGAENBSA-N	450.922	4.459	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O	101650199	GRMGFQIZBADXDP-YGCDDZCOSA-N	479.343	4.190	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102694926	AAPNYPQVZJCMHT-HOGKFDNTSA-N	494.500	4.034	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102890687	KMMMVCQGFAWLHE-CZNAVJSXSA-N	492.616	4.180	30	40	JIEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3Cl)cc2)CC1	222829146	GHKQCCQSVMSPGZ-UHFFFAOYSA-N	473.982	4.134	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1	408622793	RFZANKJKLVIYJM-UHFFFAOYSA-N	462.877	4.328	30	40	JIEB	
O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1	409138425	BOALRMKIBFXVGV-IRQOQSCGSA-N	467.566	4.445	30	40	JIEB	
CCC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OCc3cccc(I)c3)cc2)S1	1004458	HZXCYVJDBIQCMQ-BOPFTXTBSA-N	492.338	4.367	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C	2172712	UDSCQKMDQGEPBB-IBGZPJMESA-N	474.494	4.356	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C	2172714	UDSCQKMDQGEPBB-LJQANCHMSA-N	474.494	4.356	30	40	JIEB	
C=CCOC(=O)c1sc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)nc1C	2672404	GGTVBURBHPKLIW-PTNGSMBKSA-N	491.591	4.163	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1	2926309	ZHINGXJJNMRKCB-HFZDXXHNSA-N	475.541	4.163	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4Cl)c(=O)n32)cc1	8445274	HKYZAJRMOSAUPS-JDCXBEBJSA-N	495.000	4.017	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	8921910	FGLYNFOTDYDAQM-HOGKFDNTSA-N	472.607	4.309	30	40	JIEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556929	VXDDQFYUGLZIBK-HFJWLAOPSA-N	480.948	4.008	30	40	JIEB	
Cc1ccccc1-n1c(C)cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1C	12539022	KSXPFZLNLYGYIP-UHFFFAOYSA-N	450.564	4.125	30	40	JIEB	
COc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)NC2CCCCC2)cc1OC	15134552	LVACLCXUCAFZML-MNOULKQQSA-N	466.629	4.210	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	16677463	YAROWSTZZMIUBT-JBOJZENJSA-N	470.279	4.148	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br	33834350	HRXFYAMIXLHVJV-JLBUNGTFSA-N	476.367	4.015	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]132	100773068	XTMOUXNONBYIGC-JRVWEJNFSA-N	460.014	4.149	30	40	JIEB	biogenic
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	100973237	GSESWTPQVTVTLI-LWYOUWALSA-N	489.575	4.109	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H](c2cccs2)N(C)C)ccc1O	102707548	NTXKVLXSTGSPLF-RHVFDXGSSA-N	484.599	4.248	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C	102803304	FNVNOMDRBFJXMI-GHNGSUTGSA-N	482.489	4.012	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1	409146926	TYVMOVVHNSPWET-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC#N	1531326920	XPVQDKJPLOZFAZ-XHCMJAMOSA-N	469.339	4.466	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1	1434632	FDFIKHYBJZTUDX-VGSWGCGISA-N	451.544	4.459	30	40	JIEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)C[C@H](C)O)[C@H]3C[C@H]12	8790343	VTQVYQCKURGPRZ-IHDSIFOCSA-N	457.611	4.201	30	40	JIEB	biogenic
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8996894	GSUAPQICMOEPKC-LJQANCHMSA-N	497.301	4.315	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O	9184900	CMCIUMJACJMTHL-VWLOTQADSA-N	496.604	4.274	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1	12421523	XWPFGUWKKWLICU-UHFFFAOYSA-N	451.573	4.329	30	40	JIEB	
CCN(c1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)cc1)S(C)(=O)=O	12690375	TYMMPMKBVOSUFB-UHFFFAOYSA-N	462.527	4.051	30	40	JIEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn(CN(CCC)[C@@H]2CCS(=O)(=O)C2)c1=S	12944295	IUCIVKKLWPZOIB-OAHLLOKOSA-N	475.467	4.430	30	40	JIEB	
N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c(F)c1	20528782	MTSRBJLMLGPNKP-NTUHNPAUSA-N	454.505	4.312	30	40	JIEB	
N#CCn1c(CN2CCN(Cc3cccs3)CC2)nc2scc(-c3ccccc3)c2c1=O	22921920	OVDODDJEYHKAPR-UHFFFAOYSA-N	461.616	4.028	30	40	JIEB	
COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC	33157327	XKDOAADHHRKYIN-RAWMCFOBSA-N	480.594	4.066	30	40	JIEB	
Cn1/c(=N/N=C\C2=C(N3CCOCC3)/C(=C\c3ccc([N+](=O)[O-])cc3)CC2)sc2ccccc21	59359017	RLOWUGMFQZGMTP-MFGMVJSJSA-N	475.574	4.498	30	40	JIEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1	69978769	RGDZHRHWLDPFNQ-DHIUTWEWSA-N	493.523	4.267	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191512	YWMZVUFVDMKWJW-UHFFFAOYSA-N	452.536	4.089	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102886918	FWPAIFHVUFFYBE-AYWGPLOBSA-N	494.500	4.034	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102896089	PTXWGCVDUSXEFX-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	218673945	WSVMNEYJFNUUHD-WFXMLNOXSA-N	470.374	4.396	30	40	JIEB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)c1ccccc1	222645719	JNVXWNAMTPLHDW-IBGZPJMESA-N	475.570	4.299	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1	408719359	LQLPYYRIVAJSSI-UEZKUOORSA-N	462.933	4.459	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1	409129468	GGRXAEAOMHLDBW-QFIPXVFZSA-N	467.493	4.268	30	40	JIEB	
Cc1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1	409401115	AFSDWARILAICDV-YHDSQAASSA-N	465.347	4.478	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1	409406515	KIBDPBYTJVGVTJ-DHNNRRLOSA-N	475.501	4.022	30	40	JIEB	
CC(C)(C)[C@@H](NC1=NC(=S)N(CC#N)C12CCCC2)[C@@H](Oc1ccc(Cl)cc1)n1cncn1	999169	PKULLRYOWYEISX-RBUKOAKNSA-N	486.045	4.349	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9333977	IOQRFWWQEMJOTD-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	13074480	MZAQGYJRVCLTNX-VWLOTQADSA-N	492.689	4.052	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(O)c(OC)c2)cc1	17138144	WHDCDTIKZVGXJP-LJQANCHMSA-N	452.488	4.039	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(Br)cc3)oc12	20219886	VFVWGWYGGVDJNA-FQEVSTJZSA-N	499.361	4.344	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20229802	XQDUMCKOEHKZNO-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
Cc1c(NC(=S)N/N=C2/C(O)=Nc3c(Cl)cc(Cl)cc32)c(=O)n(-c2ccccc2)n1C	20931337	SZCSABJNGAPSOT-UHFFFAOYSA-N	475.361	4.084	30	40	JIEB	
O=C1/C(=C/C=C/c2ccccc2)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	41584779	NLCCTPSGZQKVPY-ZMQRKFFMSA-N	466.537	4.346	30	40	JIEB	
CC(=O)n1nc([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1C	95708086	PMEWGMCLMNHHKM-SSDOTTSWSA-N	453.164	4.251	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)cc1	101100189	GMHPKQGUFZFABX-JBCNATCCSA-N	480.362	4.466	30	40	JIEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218235402	VBIPMQKTLQHNCL-AOIWGVFYSA-N	468.756	4.115	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2c(F)cccc2Cl)cc1	226024362	XGDNRUNGOZLVHC-UHFFFAOYSA-N	471.941	4.489	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)cc1Cl	226058567	ACYBOJQFJBZGIW-UHFFFAOYSA-N	475.998	4.377	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccccc1C(F)(F)F	408535922	PAZDDHXGZWKYOH-GFCCVEGCSA-N	454.202	4.069	30	40	JIEB	
COCCCNC(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21	409130584	WNYYJHXDFGXXEU-UHFFFAOYSA-N	481.346	4.019	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1	409325247	YEIYFQZRHOWMBU-UONOGXRCSA-N	472.339	4.407	30	40	JIEB	
C=CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4	1875147	SHVSDJLABFRIAU-QGZVFWFLSA-N	468.604	4.479	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1	2439716	MVAFFJXSUQAWDQ-FQEVSTJZSA-N	453.502	4.362	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Br)cc1	3347950	BWIHLIQPVXILFP-CYBMUJFWSA-N	486.395	4.112	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(N4CCCC4)n3Cc3ccco3)c2C#N)C1	8723872	USDUVOVMZZLQEA-OAHLLOKOSA-N	482.635	4.308	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1	9068368	FDJUKFAXEKWNPX-DEOSSOPVSA-N	472.497	4.447	30	40	JIEB	
C[C@@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(Cl)cc1)N(C)C	9126160	ADKLWZFSMZOTQF-INIZCTEOSA-N	454.987	4.192	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(N)cc1	9290989	LODJZSDKBYGVEU-UHFFFAOYSA-N	462.348	4.346	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2OC)cc1	9361072	JKBNAZDJNMRAPJ-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc(OC)c(OC)c2OC)cc1	12390562	AVSXJGRPRLYXLD-SZNDQCEHSA-N	478.505	4.084	30	40	JIEB	
Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2cccs2)cc1	12710457	VPPQXGMBDATADI-DEOSSOPVSA-N	479.627	4.235	30	40	JIEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1	13140490	LNGCPQVDISZYLW-NXCFDTQHSA-N	453.535	4.111	30	40	JIEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)S2)cc1	13423968	AZMPCEVRADTLPO-XMQIJXBMSA-N	465.362	4.342	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1	20267306	OWUPIUQXOPPHPX-GKVSMKOHSA-N	494.588	4.034	30	40	JIEB	
COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC)c(I)c3)S2)cc1	32106956	CAAOOYGXGLSMGD-MHWRWJLKSA-N	466.300	4.200	30	40	JIEB	
O=C(Cc1csc(-c2ccc(Cl)cc2)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36386969	IKEBYAOZFUGXES-UHFFFAOYSA-N	474.995	4.115	30	40	JIEB	
COc1cc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)ccc1OCc1ccccc1	49590348	OIIJIYROBTVGHS-DEOSSOPVSA-N	459.521	4.436	30	40	JIEB	
N#C[C@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccs1	55414556	GZJVDUJQNYFZGG-JOCHJYFZSA-N	489.626	4.052	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H]3O[C@@]132	61997751	XIHIUTYLXLZFNU-YZASHPNZSA-N	478.555	4.353	30	40	JIEB	biogenic
CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC	101015015	TYYWTQGBJIBNAM-CURYYVDXSA-N	481.636	4.470	30	40	JIEB	
CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	105833637	MEUSNGMLZAMARN-RSFKBIFASA-N	473.695	4.208	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)s1	224568062	KYJGBEBBSQOALE-UHFFFAOYSA-N	473.045	4.143	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1OC	408752177	GTLHLBAHUAPGCH-LZYBPNLTSA-N	464.297	4.266	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCCC	409063942	ASHBMSDZYWDCRI-RCCKNPSSSA-N	492.528	4.056	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1OC	409223299	YTJIWKLQLKRQTF-DEDYPNTBSA-N	450.560	4.387	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1Cl	409341967	AUMAHPBRGBHXPV-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1	1867508	GOKDUVLIDKVODZ-JAORQVBISA-N	485.392	4.271	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCc1cc(=O)n2cc(Br)ccc2n1	3385305	PVYKWOGYJJDKOD-UHFFFAOYSA-N	498.406	4.414	30	40	JIEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1	9274993	XJJYUXVPVANFMV-OAQYLSRUSA-N	466.969	4.135	30	40	JIEB	
COc1cc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)ccc1O	9334255	FZHTYTMEZVQAPM-GJGQDRLZSA-N	465.502	4.024	30	40	JIEB	
CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	12402711	JRXMMSSPNQBQTN-SANMLTNESA-N	493.485	4.354	30	40	JIEB	
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(Cl)c([N+](=O)[O-])c1	19727587	ZYVYFMISIQIXLC-IQINLRLBSA-N	490.940	4.203	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(I)c3)c2C#N)C1	22718130	TZQBGSDQBWISQX-JTQLQIEISA-N	481.384	4.476	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccn3)c2c1	35165269	YLZJBXSFVGDROK-XMMPIXPASA-N	498.495	4.301	30	40	JIEB	
C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@](=O)CC(=O)Nc1cccc(Cl)c1	35683076	CQGOSZKCUDETEB-LJAQVGFWSA-N	493.814	4.217	30	40	JIEB	
COc1cc2c(cc1OC)N1CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C1NC2=O	101240231	YLUSPQHQRUCTMJ-UHFFFAOYSA-N	498.358	4.091	30	40	JIEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1	102492090	HMMAVWMBNIKIHR-NHFXJNLRSA-N	495.790	4.401	30	40	JIEB	
C#CCOc1c(I)cc(CNc2cccc(C(=O)O)c2)cc1OCC	408610999	PKVBMLAPNNZSOB-UHFFFAOYSA-N	451.260	4.012	30	40	JIEB	
CC(C)OC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	408619673	GXFPLFGBNHBDOI-UTNLWQBASA-N	465.505	4.002	30	40	JIEB	
COC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl	409285427	WRQFKTWIJSGKFV-UHFFFAOYSA-N	499.148	4.208	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O	1531339554	YEECNEINAGZCCI-FIKYGGOLSA-N	483.322	4.475	30	40	JIEB	
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1287804	HKXSSZSWKCXRAD-LGJNPRDNSA-N	477.933	4.241	30	40	JIEB	
Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	1314843	HVGYNFWTXLDGKJ-WKULSOCRSA-N	470.533	4.080	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2c(C)c(C(=O)c3ccc(F)cc3)n3ccccc23)cc1	3238525	DPXIOXXTIPDSTO-JVWAILMASA-N	479.533	4.329	30	40	JIEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1	3770220	VQXATCMPPPYQJB-XQNWCSQWSA-N	492.575	4.470	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	9458751	HGRWEXCQPSUIHM-XMMPIXPASA-N	485.492	4.023	30	40	JIEB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9634900	FHVWMWIHFNOBFT-FOCLMDBBSA-N	491.617	4.392	30	40	JIEB	
COc1ccccc1/N=C/c1cc(I)cc(I)c1O	12371714	YODGHHAACJOEAC-CAOOACKPSA-N	479.055	4.361	30	40	JIEB	
N#CC1(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)CCCC1	12908472	LXCJXRDHRZTAAC-UHFFFAOYSA-N	481.647	4.125	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F	20328532	VYMDSLJKRYLBKI-BXKMTCNYSA-N	466.553	4.459	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	33774899	ZPGIEKONTDXIEL-ZUVUYASXSA-N	455.551	4.040	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1	102548227	AKTQJJAGVSNQJC-SBXHHDGASA-N	459.498	4.039	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1	102643328	AXSDJLNBQQGXBS-YJBPAFNHSA-N	478.589	4.172	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102858678	GSRSQWJRKPMZNT-NXLSWJSLSA-N	474.513	4.205	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102929589	UOEPYHYRILONLA-NXLSWJSLSA-N	486.524	4.277	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Br	408893422	AJJXNRHQTUGKEM-AQTBWJFISA-N	485.334	4.469	30	40	JIEB	
CCOc1cc(/C=N/O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409076537	AJQANDGSVOMOBM-CAOOACKPSA-N	473.179	4.107	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409351875	XGTWQQIESUBLBB-QGZVFWFLSA-N	465.579	4.085	30	40	JIEB	
COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC#N	1531188299	FUOOBNGUJWMUBD-MXAYSNPKSA-N	469.339	4.250	30	40	JIEB	
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1	1436448	FHLVZPJYLPBMCY-JOCHJYFZSA-N	478.545	4.057	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	4789025	XVPRMBMIFSKYIR-LIAVLPADSA-N	497.588	4.280	30	40	JIEB	
CN(C)c1ccc(/C=N/Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1	8402298	KCRFSOMWPKGXFS-OVVQPSECSA-N	468.565	4.117	30	40	JIEB	
Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2C#N)c2ccccc2n1Cc1ccccc1	8808568	PBMWLOYXXYKCGJ-UHFFFAOYSA-N	472.570	4.465	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	8845228	VOTMWUKFSRZASU-SFHVURJKSA-N	454.891	4.351	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1	8861978	HRZUVCSFCKOBHI-NRFANRHFSA-N	458.426	4.299	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccnc2)nc1C	9160382	ABMMLXQHUMNZAL-IBGZPJMESA-N	493.541	4.203	30	40	JIEB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(C#N)cc4)nnc23)cc1	9632403	KXCILBPJXJRATH-UHFFFAOYSA-N	480.553	4.003	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccc(C)c1	9666560	CTISGVURQVUKKB-CQSZACIVSA-N	489.523	4.092	30	40	JIEB	
N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCCC2	10187198	MKRWHRGIIHKUDJ-CQSZACIVSA-N	470.041	4.395	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)s1	13214163	FUUNXSBOVYFMIU-GOSISDBHSA-N	456.955	4.278	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2[C@@H](C)N2CCCCC2)cc1	22333768	MQTXRVRDCXVSES-GOSISDBHSA-N	476.606	4.425	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)c(C)c1	24080739	LSEQPFDFQOFUSD-DEOSSOPVSA-N	466.578	4.322	30	40	JIEB	
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1	33432228	WCGRIGGFZRUXEI-LWYOUWALSA-N	495.623	4.237	30	40	JIEB	
COc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	100927280	SGPSTEMIFBITNS-PAFNDRTPSA-N	477.336	4.398	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102491085	PUSJGWSAQVCFKS-WOOAAIBNSA-N	454.479	4.240	30	40	JIEB	
CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCC#N)c(I)c3)S2)cc1	408778043	PFORONNAIHJICP-SQWSFHKJSA-N	491.354	4.356	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(OC)c1	409303754	JRAFFUUSXHFFHS-UHFFFAOYSA-N	475.730	4.168	30	40	JIEB	
Cc1ccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Cl)cc2[N+](=O)[O-])cc1	409409945	XYAWDOMBTMQRNX-SNHGZMDHSA-N	465.893	4.277	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4766173	LUSQSESZHFVAHD-VSUDMRMVSA-N	467.562	4.184	30	40	JIEB	
C[C@@H]1CN(C(=O)c2ccc3c(c2)CCCC3)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	13096908	YSRLNGQWCDYREH-PGIRIEJUSA-N	457.621	4.081	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(OC)cc1	13424105	QVUSDIKLTBWCOG-DVCONVQISA-N	462.369	4.438	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nncn2Cc2ccco2)n(-c2ccc(F)cc2)c1C	22194029	WABOJPHSFCPMOE-UHFFFAOYSA-N	450.499	4.069	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634698	GHPPLKVLAROTKA-ZKACAFABSA-N	489.833	4.491	30	40	JIEB	
C=CCN(C(=O)c1cc(Cl)c2c(c1)OCCO2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	32721684	YNERHJAXLNJSFC-UHFFFAOYSA-N	490.990	4.471	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102803569	ZISSLZUIPUNYCV-LFVOPCPISA-N	478.526	4.263	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1	408702518	HAWYDDKZWQQHSS-JOCHJYFZSA-N	484.505	4.005	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)NC1=S	408902564	KBCIESIVOSSVIY-LDADJPATSA-N	456.951	4.130	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC)cc2OCC)C1=O	409052512	JZYBTYAQVZVQRJ-ZHZULCJRSA-N	467.543	4.346	30	40	JIEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC	409287651	XPIZMSUOBPVQST-UHFFFAOYSA-N	489.326	4.309	30	40	JIEB	
C=CCOc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC	2365705	VWHKSUMLFSOJOG-QNGOZBTKSA-N	493.610	4.464	30	40	JIEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(Br)c1	2422622	OWNCLHNHAKWSAD-BRJLIKDPSA-N	459.307	4.125	30	40	JIEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	8791040	ZUVFLFLCXSNTLA-ZLQOAXGPSA-N	460.014	4.150	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1	9283899	UGKMNBPUPIRDJP-LBPRGKRZSA-N	475.621	4.170	30	40	JIEB	
CCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCCCC1	12651131	LARULJBTPJMMRD-WGOQTCKBSA-N	468.623	4.414	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1	16676631	DRQXWTVGYUVGGW-KZVLXBEFSA-N	458.583	4.088	30	40	JIEB	
Cc1cc(C)nc(SCc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1	25637729	HGIFLHAZFFWISK-UHFFFAOYSA-N	457.603	4.215	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1O	33672131	SXMMYCKIUBZFPI-GDNBJRDFSA-N	466.300	4.287	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	72191964	IUXAPFTVWBZOOK-DOTOQJQBSA-N	470.624	4.167	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1	101313971	BSVMMYHBEUUGHD-NPJIAGGLSA-N	484.508	4.040	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	102490838	KSUGQLZYPNRVKR-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	102617871	DEVMEVQEMCQKDK-AYWGPLOBSA-N	473.481	4.337	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102709130	ABLPNRCFXQYXRB-NHFXJNLRSA-N	454.866	4.367	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2F)nc1C	102805604	QHTOVTQBBITGJN-UYTDBDHRSA-N	472.519	4.455	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	169693474	NMLPLHKMNWPHFM-CAPVFGHTSA-N	493.556	4.056	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC	408810683	MPTWWXNAYNKQQA-MHWRWJLKSA-N	485.334	4.306	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(F)cc1	409122968	CUDKOPVEXQICEE-YBFXNURJSA-N	457.479	4.263	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)cc1	409316343	YPFCMDSVUUZSOG-GJZGRUSLSA-N	486.366	4.495	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc4ccc(F)cc4[nH]3)C[C@H]1C)C2=O	604403927	DWMHXKYNAPNMBR-YDBLSZJJSA-N	499.926	4.012	30	40	JIEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCCOc3ccc(Br)cc3)nnc12	3300057	DGKAMGOLFMWPPC-UHFFFAOYSA-N	457.353	4.164	30	40	JIEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1	5919263	UYQVBBXHSWQFRR-NRFANRHFSA-N	451.548	4.402	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	8986690	FGLYNFOTDYDAQM-MOBKVPTQSA-N	472.607	4.309	30	40	JIEB	
C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4ccccc4F)n3)c2)C[C@@H](C)O1	9361012	QROUCVNDHVFNSR-DUJVFINESA-N	474.583	4.193	30	40	JIEB	
N#CCn1c(CN2CCC(C(=O)Nc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O	12677396	WGCUHLXIABMHMH-UHFFFAOYSA-N	483.597	4.499	30	40	JIEB	
CCOC(=O)Cc1csc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1	13125478	IIVYJJAHOZDXQQ-UHFFFAOYSA-N	463.968	4.150	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ccc1Cl	13130249	KWDNMABRPGRCLK-UHFFFAOYSA-N	498.988	4.438	30	40	JIEB	
C/C(=N\n1c(-c2cccs2)cs/c1=N\c1cccc(S(=O)(=O)N(C)C)c1)c1ccccn1	15910381	JMJNFXLPSHXBSJ-WVFSLUGESA-N	483.644	4.428	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1	16805584	DVJHDCMUXQQVFJ-DEOSSOPVSA-N	465.594	4.487	30	40	JIEB	
C=CCn1c(SCC(=O)N(Cc2ccc(OC)cc2)C2CC2)nnc1[C@H]1COc2ccccc2O1	19314217	ZDHPWFHCAMOPCT-HSZRJFAPSA-N	492.601	4.269	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	19723344	OKMKYMQOSYTWSJ-ZTAAAQKDSA-N	469.578	4.429	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OCc2ccccc2)c1	19938524	VBGDQQKLOMEUPQ-HSZRJFAPSA-N	462.571	4.467	30	40	JIEB	
Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23908309	OLCQOVKEFIWJJI-ZHACJKMWSA-N	463.944	4.203	30	40	JIEB	
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	100918720	RCPVSLMJYLZQQW-UAPGPWSHSA-N	483.546	4.048	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1	101287805	RWFIHOZNXYTVHO-MOBKVPTQSA-N	454.954	4.278	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301327	ZQEAYRAGORUADO-QPBJCBRQSA-N	463.669	4.105	30	40	JIEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	102500290	JBXGIYDLYSKNRL-SELCWUDQSA-N	478.726	4.389	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(F)c2)nc1C	102503196	JADJCQMIJZAJRS-WOOAAIBNSA-N	496.516	4.321	30	40	JIEB	
CN1CCc2c(sc(NC(=O)CSc3nnc(C45CC6CC(CC(C6)C4)C5)o3)c2C#N)C1	408581010	FYQKNUDQCVMWPB-UHFFFAOYSA-N	469.636	4.189	30	40	JIEB	
CCn1c(S/C(=C\c2ccc(OCC#N)c(OC)c2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1	408633571	NXYUHFJIFMNQQP-NHDPSOOVSA-N	496.545	4.111	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	408768774	JFGMBECVYDDNFQ-LICLKQGHSA-N	485.334	4.306	30	40	JIEB	
C=CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	408902012	DNBLVXWNXZXCAY-PDGQHHTCSA-N	457.349	4.183	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409055001	HOOCSAYNIKTXHI-WOJGMQOQSA-N	474.897	4.175	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1	409309007	ZYYRJUUCBXUMRC-ZDUSSCGKSA-N	458.312	4.017	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409356132	FMWJYRMDBZFMPO-UHFFFAOYSA-N	495.835	4.033	30	40	JIEB	
O=C(COc1ccc(/C=N/c2cccc(Br)c2)cc1Br)N1CCOCC1	409382307	ZSVJVVGEFRGIOZ-WSDLNYQXSA-N	482.172	4.200	30	40	JIEB	
Cc1ccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1	409407298	MDDNWRDQBKAVMO-IDPBPBMLSA-N	465.893	4.277	30	40	JIEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12	2255910	MCCVLOFCFPTMDQ-WCMJOSRZSA-N	459.513	4.460	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccccc3C)Nc3nc(C)cc(C)n3)c2c1	8590944	SIEUENJOVIZTQH-UHFFFAOYSA-N	456.550	4.332	30	40	JIEB	biogenic
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8837341	XIPUIOVNWJLYLP-ZHHPLPSFSA-N	468.981	4.217	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	8986188	YWKYWJZKKABBGG-NPJIAGGLSA-N	496.604	4.174	30	40	JIEB	
COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1	9311476	RAZHPVWYAJMVFA-CIAFOILYSA-N	491.525	4.391	30	40	JIEB	
Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=S)NC[C@H]1CCCO1	14360127	ZTZLAYFKOVYUGG-JUWYGBDMSA-N	460.818	4.177	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20393475	ROPUEXYPMVCLEQ-DEOSSOPVSA-N	466.578	4.260	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)oc2c1	62001595	YZPTVULMEDHIFD-UHFFFAOYSA-N	465.546	4.365	30	40	JIEB	biogenic
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1	95892004	KUKIQGAOOWNMQW-JOCHJYFZSA-N	475.936	4.161	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(C(=O)OC)ccc21	100874238	SVEIHIMBOOJVAV-VZCXRCSSSA-N	478.311	4.021	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974089	JMCDDTPHHOAYNV-QZOVRRJPSA-N	469.357	4.269	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	104124580	PBKJJJPFLZSGSW-AYWGPLOBSA-N	487.468	4.188	30	40	JIEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4C#N)c(Cl)c3)C2=O)o1	107786982	MJIGRRSIPFRGBF-JAIQZWGSSA-N	491.887	4.263	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OCC)c1OCC	205805785	FOUCAFKNXDVDPC-HMMYKYKNSA-N	458.580	4.261	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br	408809375	HLWDBFWXVXQEPD-OQLLNIDSSA-N	461.699	4.334	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(Br)cc1	409131118	LYUFJRXVEUWGGM-FQEVSTJZSA-N	484.346	4.492	30	40	JIEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC	409297068	JRMFISKBEHHACM-KRWDZBQOSA-N	463.534	4.275	30	40	JIEB	
COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)c(C)nc32)c1	2403236	UZWLJZBEFQNBNP-LQKURTRISA-N	460.497	4.483	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	8741025	ZMPFIKAVDGVLRM-WOOAAIBNSA-N	477.786	4.476	30	40	JIEB	
Cn1c(Sc2nc(Cl)ccc2/N=C/c2ccc(Cl)cc2Cl)cc(=O)n(C)c1=O	8951187	AFOXSVRDVFSZAO-LSFURLLWSA-N	455.754	4.341	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)sc2c1CCCC2	9055423	DWAFWOVLRZYBIP-UHFFFAOYSA-N	485.521	4.095	30	40	JIEB	
O=C(/C=C/c1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13056601	LFPFYDPJRYDLHZ-OUKQBFOZSA-N	454.577	4.199	30	40	JIEB	
Cc1cc(C)nc(N/C(=N\C(=O)COc2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1	14671533	SZAXYXGMUQAMBG-UHFFFAOYSA-N	476.968	4.434	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(SC)cc1	19858210	UTYNTKQEIVSPJB-CZAAIQMYSA-N	483.611	4.404	30	40	JIEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc(OC)c1OC	20102577	SSGVCCSCIBRJAP-ADLMAVQZSA-N	453.520	4.161	30	40	JIEB	
Cc1sc(NC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(C#N)c1C	31662386	JJILQYZEEXFMCY-UHFFFAOYSA-N	456.959	4.290	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)nc1C	102856615	OLOPZAUCCHAVQZ-GHNGSUTGSA-N	466.490	4.394	30	40	JIEB	
COc1ccccc1N/N=C1/C(=O)N(c2ccc(C)cc2)C(=S)N(c2ccccc2C)C1=O	104142310	ITMPFKYDHBMPQR-QYQHSDTDSA-N	458.543	4.445	30	40	JIEB	
N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21	109036446	BUQYCQKJKBJPNC-YDZHTSKRSA-N	470.554	4.220	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1	222766801	CETUMLXYBJSMPV-UHFFFAOYSA-N	491.613	4.438	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	408702915	VMNPSLXKQNMIFM-PZVJUEDKSA-N	450.491	4.388	30	40	JIEB	
Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408964683	FDMRUVNBYYUUFC-UUYOSTAYSA-N	479.343	4.097	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409354032	WYUWRZJQQWXQKN-MRXNPFEDSA-N	469.998	4.017	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)cc1	409356638	GQYFVGIIDNMWEH-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1cn(C)c2ccccc12	9095905	OZFFWCAHFILQKL-UHFFFAOYSA-N	459.575	4.169	30	40	JIEB	
CCCOc1c(Br)cc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1OC	9634040	PVYUKCDIJKKQSW-ZDUSSCGKSA-N	467.341	4.045	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	15920260	WXENKGMZTIWAMT-JOCHJYFZSA-N	494.525	4.495	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	34856690	GCFOURIFOINHHZ-MJWYBRSISA-N	478.010	4.249	30	40	JIEB	
CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)cc1[N+](=O)[O-]	100252111	GQCUAKQGOOHMCW-KZKMUKRCSA-N	499.618	4.408	30	40	JIEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102521512	XBQRJOXMVQXFKN-YDJIHCHBSA-N	472.881	4.315	30	40	JIEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1	105757628	IZOIYXDTBRYLAF-QAYQYMSWSA-N	476.942	4.245	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)s1	225593101	BUWVENVUQUDANQ-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O	408815737	UIONEBHXQXMOFC-RVDMUPIBSA-N	473.710	4.089	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC	408876295	NRXQKKQQHIQEGQ-ODLFYWEKSA-N	490.459	4.401	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	409353159	HMOKGSZUTLJSDB-UHFFFAOYSA-N	496.589	4.349	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Br)cc1	409405577	HYCNFWDDOAIHOC-HZVDNRATSA-N	496.317	4.077	30	40	JIEB	
N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2)cn(C2CCCCC2)c1=O	2645875	DCIFXGPOPLGPTO-UHFFFAOYSA-N	455.514	4.474	30	40	JIEB	
O=C1NC(c2ccccc2)=C(C(=O)C(F)(F)F)[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N1	3190410	LIIJHVOBUYXBQG-HNNXBMFYSA-N	457.311	4.093	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1C1CCCCC1	9284040	SIGIOWADMIBFPY-UHFFFAOYSA-N	498.074	4.146	30	40	JIEB	
C=CCN(CC=C)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1F	10021487	NHKFSGGFVOPQFF-UHFFFAOYSA-N	498.580	4.392	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1cccnc1	13127949	MHVQEKDHOJUHEM-QHCPKHFHSA-N	479.606	4.293	30	40	JIEB	
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O	31632770	SRCLCRTYINSPCP-AREMUKBSSA-N	472.570	4.448	30	40	JIEB	
CCCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N	36611756	OOPLZNTVLVQFKA-UHFFFAOYSA-N	450.320	4.315	30	40	JIEB	
Oc1c(I)cc(/C=N/Nc2ccccc2)cc1I	59426222	KCZIVGLVIMTCAC-LZYBPNLTSA-N	464.044	4.047	30	40	JIEB	
N#Cc1ccc(COc2c(I)cc(C=O)cc2I)cc1	98063964	OSGMHUHFJXHISC-UHFFFAOYSA-N	489.050	4.159	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102541408	MBSJWFMENOXLFU-GOBYDPEUSA-N	465.546	4.257	30	40	JIEB	
O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102613966	CHTDPOKOMBGEHI-MRJHHRETSA-N	459.414	4.125	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(OCC)cc3)c2)SC1=S	408575893	OUKFAKYBKWIAFE-ZHZULCJRSA-N	454.573	4.490	30	40	JIEB	
CC(C)COc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	408599042	DAENAVDIQIPPOU-NLRVBDNBSA-N	451.619	4.357	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Cl)cc3)o2)cc1	408776738	QVVVLHOVMWDTGT-DHRITJCHSA-N	453.882	4.115	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(C)(C)C	409355968	FSNYLRVGCKSULC-UHFFFAOYSA-N	460.328	4.180	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)C(C)(C)S2)cc1	2060077	AXKSBDRSOYWEHX-ZVHZXABRSA-N	467.572	4.247	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1O	6077322	ABWBPOROAZKZIP-CRICUBBOSA-N	471.513	4.389	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	9425263	ZRAPXYWJKPTVHX-VWLOTQADSA-N	499.519	4.065	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C#N)C1	11122245	VZCVOWPOTALFDL-AWEZNQCLSA-N	478.039	4.437	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC	16751537	RGNIRJMDXOWBNQ-QHCPKHFHSA-N	466.509	4.002	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl	20264434	WTQRMHFSBCXBSV-DEOSSOPVSA-N	499.007	4.383	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2sc(Nc3ccccc3)nc2Cl)nc1	20987037	VNWWLAKDTASWGB-LPYMAVHISA-N	465.004	4.412	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN([C@@H](C)c3ccccc3)CC2)nnc1-c1ccoc1C	27425193	ZNJQOIXWTMBWAH-SFHVURJKSA-N	451.596	4.030	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)cc1	32507612	PCTPLOJNPPFJFT-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	100410653	ZEGLUHLKNJEKIX-HOGKFDNTSA-N	494.931	4.383	30	40	JIEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(/C#N)C(=O)C(C)(C)C	105476886	DLSXSGZQENUSLZ-CWOPWNPZSA-N	481.415	4.088	30	40	JIEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)o1	108042119	JRWPJCBNRDJHGB-UUYOSTAYSA-N	480.480	4.034	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1ccc(Br)cc1	408587470	GENBKZLYQOGVOJ-NQODBETPSA-N	464.363	4.244	30	40	JIEB	
C=CCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O	408605569	MDUFQIDMVHZDLX-UHFFFAOYSA-N	461.297	4.471	30	40	JIEB	
C#CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1OC	408632607	RWVDBTKKRMXZNM-ODLFYWEKSA-N	471.922	4.372	30	40	JIEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC	409071405	JTDDRMCLSIVTNQ-GHRIWEEISA-N	452.894	4.308	30	40	JIEB	
O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1	409138426	BOALRMKIBFXVGV-QIRJLWBSSA-N	467.566	4.445	30	40	JIEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC	409281165	LPTOXYJXCUVGCZ-UHFFFAOYSA-N	456.340	4.485	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(OC)c1	409350609	YDHVMYUGQKBWGA-UHFFFAOYSA-N	454.552	4.100	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(OC)c1O	409359990	NUPFDUNGWFBPCV-NDENLUEZSA-N	452.532	4.421	30	40	JIEB	
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1	409403107	GXXSNCMSODFINS-UHFFFAOYSA-N	465.263	4.322	30	40	JIEB	
CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	6878312	LNCAZLZVUAUCNN-UHFFFAOYSA-N	453.593	4.420	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1Cl	8816775	FOZUASFYGYEWCF-LFVOPCPISA-N	493.785	4.094	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	8837176	PBHZXAWXTJLZLE-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(I)cc1	9374788	GZUSAQJXSQHDPT-IBGZPJMESA-N	491.325	4.214	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)nnc1-c1ccc(OC)cc1	9467066	XLALVGCGQVNXHJ-UHFFFAOYSA-N	496.633	4.388	30	40	JIEB	
O=C(C(=NNc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1ccccc1)c1ccccc1	12285368	XZSLNBAJCBHUKM-UHFFFAOYSA-N	490.566	4.478	30	40	JIEB	
CCOc1cc(/C=N\n2cnnc2N/N=C/c2cc(Cl)c(O)c(OCC)c2)cc(Cl)c1O	16688263	MUSHUPIXJZKQJX-STBVEDPKSA-N	479.324	4.122	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102498920	BMFNKZPNUIHHNC-ZHHPLPSFSA-N	487.512	4.159	30	40	JIEB	
O=S(=O)(/N=C1\C=CC=C\C1=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	102629292	KXWSFSTWVWVMIL-KSTNYAOJSA-N	455.344	4.079	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102657356	RKBSOCISCZGNKL-IWUDECAASA-N	461.543	4.359	30	40	JIEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1Cc1cccnc1	102864803	WHWFXTCBDFRXNV-NXLSWJSLSA-N	458.514	4.419	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102876447	DJZLOPJPNBUAOU-UGYXAWDVSA-N	457.910	4.045	30	40	JIEB	
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N/c1ccc(OC)cc1	103848092	LWVGKJRBCBVSFH-CGINZGNNSA-N	467.591	4.091	30	40	JIEB	
CC(C)C[C@H](NC(=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(=O)O	118918940	ZPRGIUGLNRKULE-UAWBAPHBSA-N	474.642	4.298	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC(=O)c1ccc(C)cc1	408889363	CZEWOLKJBXWHQE-YDZHTSKRSA-N	450.407	4.485	30	40	JIEB	
O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21)NC[C@@H]1CCCO1	409134211	NSQPBVUGSWVTJB-KRWDZBQOSA-N	493.357	4.162	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1Cl	409345820	LOQHXMSGESAKTN-UHFFFAOYSA-N	465.893	4.234	30	40	JIEB	
COC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409403254	HHVPPFJZHGQCSA-UHFFFAOYSA-N	492.875	4.059	30	40	JIEB	
Cc1cc(N2CCOCC2)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531144735	BSCPMAMCGQIEGC-YSMPRRRNSA-N	483.410	4.484	30	40	JIEB	
Cc1c(/N=C(\S)N/N=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	729720	GYBGFPGGRSELJI-OLDBKCAOSA-N	470.942	4.165	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1Br	4767252	PAFKIEFUDMSJCT-QHLBDZCJSA-N	476.367	4.014	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc(F)c1	4767353	FRDQZEAIGHKVGA-XFEAKLGESA-N	463.505	4.182	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCOC)ccc1O	6498893	OKIJZRKGHJNEEZ-QHCPKHFHSA-N	469.534	4.193	30	40	JIEB	
Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(C)C(c1ccc(F)cc1)=N2	9090689	CYCJFLOBTVSZSZ-MGBGTMOVSA-N	467.401	4.107	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9135595	KXMJVMCZRPMKFF-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9243508	LJLTZKMTOLPTAE-HSZRJFAPSA-N	481.549	4.160	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@@H]1c1ccc(OC)cc1OC	13597917	RUFVWHPMERHXFX-TYUZMCSHSA-N	464.562	4.024	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1	20150186	UVPLNGFZTMLTFR-FQEVSTJZSA-N	469.335	4.335	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(C)cc1	20310269	FJFALBHXWOBTAU-HSZRJFAPSA-N	452.551	4.019	30	40	JIEB	
C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	20466492	UDAIMKMHXYHGJA-TWQXSTCQSA-N	493.673	4.494	30	40	JIEB	biogenic,in-vitro
C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	59599745	HBMMDVYZAIUGCU-DLIIZKKJSA-N	456.907	4.293	30	40	JIEB	
COc1cc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c([N+](=O)[O-])cc1OC	100003695	LFYKMNRTXIMMGU-NRFANRHFSA-N	473.522	4.471	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(S(=O)(=O)c3ccccc3)C2=O)cc1	100655870	KWLZYORAAJOJRD-LRJXLTTPSA-N	479.583	4.344	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301321	ZQEAYRAGORUADO-KDAGDKNYSA-N	463.669	4.105	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1Cl	102929287	FBYOLDJZZINOLX-HOGKFDNTSA-N	465.937	4.447	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104186987	KEYLFKXXGKWFAU-JBCNATCCSA-N	496.361	4.166	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccccc1C#N	107683065	LKRSQHGAGBINLB-YDZHTSKRSA-N	497.507	4.129	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1	226062099	LJVDHPPDTMLROD-UHFFFAOYSA-N	490.423	4.477	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1cccc(F)c1	408964752	RXLFBNRYLHEJBV-FEPFWZQZSA-N	454.264	4.370	30	40	JIEB	
COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc(I)c1O	408979762	OKGROYBTDKBKGZ-UHFFFAOYSA-N	457.271	4.497	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC	409286251	YJSLEJCFABYEDD-UHFFFAOYSA-N	463.534	4.277	30	40	JIEB	
O=C1CCCc2cc(C(=O)N3C[C@@H]4[C@H](C3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)ccc2N1	1616285639	ZDXQMCOMFMZSAZ-TXEJJXNPSA-N	456.333	4.204	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	828337	XZAHUDXDUCBUOK-YCIYHOANSA-N	458.311	4.199	30	40	JIEB	biogenic
CC(=O)c1ccc(N(CC(=O)Nc2ccccc2C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1	3357968	OGOJPJVNTKBIAB-UHFFFAOYSA-N	467.934	4.248	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9159144	SIROPVWLPAVZCN-BGABXYSRSA-N	469.545	4.159	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)nc1C	9360927	CWYWDZRJOXNYDU-LJQANCHMSA-N	494.525	4.038	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1C	9380481	CXVXMTIRHJEUNI-DEOSSOPVSA-N	483.561	4.416	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)cc1	9549090	OLPCBZHLWPFPCU-QHCPKHFHSA-N	497.667	4.256	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C3CC3)s2)c1	9949036	WZSLFNPAOBDQQF-UHFFFAOYSA-N	470.576	4.058	30	40	JIEB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCSCc1ccccc1C#N	12913958	OUTAIQBKDQGAJL-MCADVSAISA-N	453.652	4.265	30	40	JIEB	
CCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	13424204	BGWPPUALROZCDH-WTFDWONZSA-N	468.579	4.215	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1	19928945	JZMZNBYDNWJUKG-HSZRJFAPSA-N	452.526	4.229	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1	20569545	OWICCBYIAMXOGG-LPLGYCIKSA-N	457.954	4.439	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1	22057057	WAXNIYHZFWRPGS-LAUBAEHRSA-N	483.373	4.172	30	40	JIEB	in-vitro
CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1	27563926	XFNRVPSBMFTOIZ-UHFFFAOYSA-N	467.975	4.130	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33378931	MVTTURPLHIESRX-QGZVFWFLSA-N	479.606	4.257	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102603935	UERGUMXEULTFLZ-NXLSWJSLSA-N	450.579	4.410	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)cc2)c1	102725517	IDBLKWCCOFEDLY-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1	102779562	RGZIWESFKUOKPV-MEFGMAGPSA-N	466.563	4.495	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1	102886469	ROVZIWYOBXMVFD-YDJIHCHBSA-N	451.862	4.342	30	40	JIEB	
CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1	104359460	IWMBOBWZIXLKLY-HJRKGTFPSA-N	453.564	4.225	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)O)ccc2ccccc12	409298452	NEOGHYOUKXEFEI-UHFFFAOYSA-N	480.318	4.220	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	409362805	SRGWYQUSYPEQNX-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1872109	UNCPURNIMWIANW-OCSSWDANSA-N	464.529	4.117	30	40	JIEB	
N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)cc1	3260685	MLKLJOAVLTWRRT-AREMUKBSSA-N	467.550	4.466	30	40	JIEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(Cl)cc2)=C(C(C)=O)S3)cc1	9712835	KCCJQTFNXCFQSN-UHFFFAOYSA-N	454.939	4.079	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1ccccc1Cl	12491868	PILLLFYKWPTMGO-NRFANRHFSA-N	460.962	4.026	30	40	JIEB	
COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(C#N)c2)c1	13039754	PWFMWULWKMGNJG-UHFFFAOYSA-N	475.526	4.093	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	16735119	LJFQUJREXYBYIR-XMMPIXPASA-N	481.545	4.274	30	40	JIEB	
CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(CCCN3CCOCC3)C1=O)OCO2	19825008	DJJMZEYRPQUYQG-YCJCGMCGSA-N	495.601	4.140	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20263237	XFWJQZUKPHAWGD-OAQYLSRUSA-N	485.378	4.154	30	40	JIEB	
Cc1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(C)n1-c1ccccc1	25167652	YPEHDQINYQMMGJ-UHFFFAOYSA-N	456.525	4.235	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)c1	32505161	YBKHSINFRSAXCP-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC	35415568	CUQDQRQGXFAYGG-OYKKKHCWSA-N	450.451	4.076	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1	101100176	QHBMFMXVYLKODM-GHNGSUTGSA-N	450.292	4.174	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1	101287447	HRKOYIMCDVQZRF-AYWGPLOBSA-N	461.493	4.099	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c(C)c1	102483879	KYAVYLWXUFUMEC-MRJHHRETSA-N	487.394	4.140	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1	102877118	WDNDFPSFPQYLJW-OTQMSCLFSA-N	483.520	4.419	30	40	JIEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/c3sc4c(c3C#N)CCN(C)C4)cc2)cc1	409213291	UFFYIYPTTCPWMV-CCVNUDIWSA-N	472.570	4.462	30	40	JIEB	
COC(=O)[C@H](C)Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1	409280741	KUMDBJZXAHWORU-AWEZNQCLSA-N	486.366	4.279	30	40	JIEB	
C#CCOc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	409307559	VLIWGCBAQUROBI-UHFFFAOYSA-N	498.377	4.368	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(F)cc1	409343955	IUOUCLDQEDJSMN-UHFFFAOYSA-N	459.477	4.440	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1	409349118	RIBIWVANPKGDII-UHFFFAOYSA-N	480.864	4.134	30	40	JIEB	
C[C@@H](Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O	1531385731	UZSNUHMZNPDDOB-WOLHVBPDSA-N	492.875	4.359	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	9160483	OJSJSVPZYWSRFU-DEOSSOPVSA-N	483.561	4.353	30	40	JIEB	
C=CCc1ccccc1OCCn1c(C)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21	23234528	HSRJELUCAMWWGA-UHFFFAOYSA-N	457.530	4.191	30	40	JIEB	
O=C(C[n+]1nc(CNc2ccc(F)cc2)n2c1CCCCC2)c1ccc(Br)cc1	27525258	DFPUCIWFJSILFP-UHFFFAOYSA-N	458.355	4.294	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317109	XPPCGEPGWJYBEM-GPOLMQBUSA-N	456.633	4.046	30	40	JIEB	
Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)c1	408967226	RDWDEQXSBWPSHX-XKZIYDEJSA-N	480.615	4.250	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O	409007987	TYIIARDMSUSNPV-MOSHPQCFSA-N	467.543	4.182	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409404784	LZJIEWULINRBSH-QGZVFWFLSA-N	486.484	4.184	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC	1531255688	GANDBGVJPBCXJJ-WSDLNYQXSA-N	459.300	4.301	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1	2076509	CTPOSWLLBWOFEX-RNHBDSLOSA-N	495.000	4.017	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1	9124660	RBAKUQOKKHKIOS-RNODOKPDSA-N	476.510	4.036	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(O)cc2)no1	9461033	BZCSECPMVBCABW-SFHVURJKSA-N	455.264	4.234	30	40	JIEB	
C=CCn1c(SCC(=O)N(CC)Cc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)cc1	12732815	AGMRDDSXSGMRRL-UHFFFAOYSA-N	466.563	4.009	30	40	JIEB	
CC(=O)Nc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(NC(C)=O)cc3)c3ccccc23)cc1	16321156	BDMPCNLISIQQQY-DPCVLPDWSA-N	480.532	4.439	30	40	JIEB	
CCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CC)n2c(nnc2-c2ccc(OC)cc2)S1	16689671	AYRGVZVRDROAMK-UHFFFAOYSA-N	464.547	4.291	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	18201332	UUFLKUCJAWHQNB-HNNXBMFYSA-N	465.966	4.455	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C	19928758	YAFRXHCILHPMLV-DEOSSOPVSA-N	464.562	4.098	30	40	JIEB	
N#Cc1ccc(CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4Cl)C3)s2)cc1	21335310	FSRJJCFVCXUMLQ-HNNXBMFYSA-N	469.979	4.347	30	40	JIEB	
C#Cc1cccc(/N=c2\scc(-c3c[nH]c(C(=O)N4CCCC4)c3)n2Cc2c(C)cc(C)[nH]c2=O)c1	100687766	GUCCRQGJHFSEEG-PNOGMODKSA-N	497.624	4.348	30	40	JIEB	
CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O	101462313	BZKVQNWQKSGDKZ-UHFFFAOYSA-N	453.587	4.198	30	40	JIEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102590985	GLOWGQBWLJBPTK-NXLSWJSLSA-N	480.580	4.267	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	107604807	ZOAABLBKRQKGFK-UHFFFAOYSA-N	466.563	4.123	30	40	JIEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br	409202971	TYEHYATYAAJUOB-RMMZIZBISA-N	455.374	4.090	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409275054	HOWLULPSNXSBOQ-LBPRGKRZSA-N	492.757	4.333	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OC)c([N+](=O)[O-])c1	1531319404	QCLSOHNIZNVGKV-FSJBWODESA-N	489.326	4.309	30	40	JIEB	
CCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)C(C)(C)S2)cc1	2157876	XSQWHXLFLGOWLC-MFKUBSTISA-N	497.598	4.338	30	40	JIEB	
CCOc1ccc(C2=C3c4cc(OCC)c(OCC)cc4CCN3C(=O)C2=O)cc1OCC	2492146	TYSDWRMNPQCRMF-UHFFFAOYSA-N	451.519	4.117	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3cccc(Cl)c3)c2Cl)cc1	3252076	RJFANNKKZVXKSE-WSDLNYQXSA-N	453.351	4.199	30	40	JIEB	
COCCN1C(=O)[C@@H](CC(=O)NCc2ccc(Cl)cc2)S/C1=N\c1ccc(C)cc1C	3326472	FHRSPKVPKNMRIV-HZYJKNPPSA-N	459.999	4.241	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C)ccc2OC)c1	3478286	PREPAAWCINEOBW-UHFFFAOYSA-N	494.569	4.180	30	40	JIEB	
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]3CC[C@@]12C	4743626	WGYLYGDCAAABJO-JVRSZONHSA-N	462.558	4.099	30	40	JIEB	
COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc(I)c1O	8452083	FSPKIPHIJAJEIJ-ZYVCTYRMSA-N	466.300	4.239	30	40	JIEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1	8743319	PSBPJMXSKVPMRP-UBUZMBAGSA-N	492.532	4.140	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222958	XETUFARDVONIPK-JBASAIQMSA-N	461.472	4.039	30	40	JIEB	
N#Cc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2-c2ccccc2)cc1	9668988	VUUKYMQHYVRNGP-UHFFFAOYSA-N	485.544	4.226	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1	11859620	ATRNFVLPZPTVNM-RTGZZVAKSA-N	497.573	4.356	30	40	JIEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C[C@@H]2CCCO2)cc1	12311511	UPRWOFYALQXRLG-RMPRMPPUSA-N	473.982	4.488	30	40	JIEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(Br)c1	12412985	OVVLJPZVPOCQAJ-AUSJPIAWSA-N	474.376	4.304	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1	13127428	UCQOUEUTXQZIDM-QHCPKHFHSA-N	451.567	4.037	30	40	JIEB	
CN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1	20013031	WDNDLISBOASJSQ-UHFFFAOYSA-N	458.355	4.123	30	40	JIEB	
CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)c(F)c1	24750529	IKHYOPIHNLUCEX-UHFFFAOYSA-N	464.526	4.029	30	40	JIEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccc(Br)cc2F)c1	48275887	MUAZFZQXMDDAAN-UHFFFAOYSA-N	460.328	4.246	30	40	JIEB	
O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97949998	HLGKYXFEAWERAS-ZCFIWIBFSA-N	480.120	4.344	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC	102860860	SXMMEJZXCOJQBR-GROYHEBESA-N	456.545	4.465	30	40	JIEB	
COCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1	252627318	RRSXNCSSNNVYAN-SCWWSTLWSA-N	480.327	4.247	30	40	JIEB	
COc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(I)c1O	408563543	MYLPDFXKTHRJSF-WEVVVXLNSA-N	482.217	4.465	30	40	JIEB	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N1CC(=O)OC	409055927	DJRVOTVIKMRRDO-PDGQHHTCSA-N	475.353	4.153	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O	409138514	CZTMSZFXOYBFTH-VCHYOVAHSA-N	457.324	4.424	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1	4764855	VGRIELWVEQPBKX-DYHNYNMBSA-N	457.954	4.439	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	6143608	OCIZLFYEUPZALT-RUZDIDTESA-N	490.556	4.132	30	40	JIEB	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nncs3)n2)cc1OC	6162737	JWFWUISHIHUXJS-UHFFFAOYSA-N	481.481	4.239	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312387	MJWXKPWCJVMOCZ-XDHUDOTRSA-N	463.530	4.190	30	40	JIEB	
C=CCN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1C(F)(F)F	9738637	NDMBUOIOSKLIQR-IBGZPJMESA-N	452.498	4.076	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2Cl)cc(OC)c1OC	10059656	AFZLUDDLQDUTDZ-XMHCIUCPSA-N	466.925	4.373	30	40	JIEB	
C[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1	11701867	PHACKEDOLJIKOE-QGZVFWFLSA-N	483.565	4.444	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)c(OC)cc2OC)cc1	12389637	OGPGFLBFYTZVFQ-FATZIPQQSA-N	478.505	4.084	30	40	JIEB	
N#C/C(=N\Nc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1)c1ccccn1	12622398	PIYQWPDOKXDWHJ-NJZRLIGZSA-N	482.525	4.340	30	40	JIEB	
COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1	15518458	IANICJPZTJYEKL-QHCPKHFHSA-N	462.550	4.411	30	40	JIEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc2c(s1)CCCC2	15968900	HCRKPSDDQNTFHG-NBVRZTHBSA-N	471.648	4.254	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(N(C)C)cc2)cc1Cl	27988868	YXXGBLBFUUNWDQ-NRFANRHFSA-N	458.942	4.029	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cccc1CC	33403972	BPCOGNLDKJFDND-UHFFFAOYSA-N	481.597	4.177	30	40	JIEB	
Cc1ccc(-n2c(=O)/c(=C\c3ccc(C)s3)s/c2=C(/C#N)C(=O)c2ccccc2)c(C)c1	33415754	YKLQHSWPVKSRCM-SNDIROMISA-N	456.592	4.272	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(C)cc2)nc1C	102722173	HDNNQAVUWFHOOB-WOOAAIBNSA-N	478.526	4.181	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918638	MQOLTHRQNSEHNK-BIHOTOGDSA-N	496.648	4.453	30	40	JIEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679214	JNVAHMSLSQXLSL-TYORUWTHSA-N	472.626	4.148	30	40	JIEB	biogenic
C=CCOc1c(I)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OC	409005961	HNKDGWDJSIXVIC-LCYFTJDESA-N	461.346	4.086	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1	409285430	WSPHDWSNAZPMMT-UHFFFAOYSA-N	472.339	4.107	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br	409300766	BADOWGUYKQQXLD-UHFFFAOYSA-N	475.140	4.124	30	40	JIEB	
COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(C)o1)C3=O	604405406	SAVJRKQURLDFTQ-UTYYKHSJSA-N	460.438	4.197	30	40	JIEB	biogenic
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)O)c(Cl)c1	1531195520	YIRVAGLBRULHBL-VROXFSQNSA-N	492.757	4.456	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Br)cc1	6445240	NGFILRLPQNGEKP-FQEVSTJZSA-N	479.286	4.356	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OCC)cc1	8384902	RIFJMIPXMXYDGH-MAVBTGMRSA-N	454.508	4.140	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9223006	FHTHHBNIENYRRH-BGABXYSRSA-N	453.546	4.377	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)N3CCCCC3)c3ccccc3)nnc12	9669735	VPZOXUAPKVZRJT-NRFANRHFSA-N	459.575	4.076	30	40	JIEB	
COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC(C)=O	12379976	WOVMFNKIOQCQAO-MIXAMLLLSA-N	471.557	4.351	30	40	JIEB	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccccn4)nc3c21	13575507	XLQTVFYVUZDPRM-HXUWFJFHSA-N	453.502	4.362	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634939	IBKCPHQQQBCICL-QFWBBBNHSA-N	454.923	4.006	30	40	JIEB	
C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3OC(=O)/C(C)=C\C)C[C@H]12	253390621	QKRNXYDUTFTSBG-KSBFXSTGSA-N	450.616	4.289	30	40	JIEB	biogenic,in-vitro
C=CCOc1c(I)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OCC	409093251	YJZIPTPWIICXSK-ATVHPVEESA-N	496.345	4.480	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	409294233	ANUJRCSSUTXBAK-NSHDSACASA-N	478.730	4.109	30	40	JIEB	
COc1c(I)cc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1	6905760	BZAPRMGMVOVSGJ-CAOOACKPSA-N	476.068	4.417	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl	9044104	AWXBWZZVYHFCOE-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2)OCO3)c(C)c1	9097064	YPJOIGWEGNCEHN-FSJBWODESA-N	468.491	4.187	30	40	JIEB	
Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12	22997946	RFCLMMYLBWAJCL-UHFFFAOYSA-N	454.983	4.499	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506372	AYPMUFXZSMQHOI-CFCAOHIFSA-N	488.940	4.203	30	40	JIEB	
N#Cc1ccccc1CSCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	32736781	YJYUHYUFVACKAD-UHFFFAOYSA-N	451.573	4.022	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC	59135264	RIAAMTKCUDSUFW-OQLLNIDSSA-N	473.254	4.116	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1Cl	102732807	YTKCBLXPKZSMAV-YDJIHCHBSA-N	484.892	4.289	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F	108231470	ADYXQQJXODLPJI-HNNXBMFYSA-N	498.540	4.042	30	40	JIEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222671142	VNESQJJPJSSZOM-UHFFFAOYSA-N	475.570	4.080	30	40	JIEB	
CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1cccc(C)c1C	409264542	LZUSPVZFPXIDFK-FBHDLOMBSA-N	468.291	4.132	30	40	JIEB	
CCOC1(OCC)[C@H](c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC	721484	LMDMAXWEFXJLEY-PKTZIBPZSA-N	473.591	4.059	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)nnc12	3295620	UCSVDVBBDIMBNA-UHFFFAOYSA-N	490.614	4.163	30	40	JIEB	
Fc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br	8694764	ZJUIOEWOCNCCDU-OEAKJJBVSA-N	462.371	4.200	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCC)cc2)cc1	8902722	CUNNLRAUHCZRDZ-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1	9272822	FOGGJIMJFPDAFR-NRFANRHFSA-N	475.372	4.212	30	40	JIEB	
COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1ccccn1	9403119	SBLANQULOFQZTJ-XOFWUJAUSA-N	460.559	4.293	30	40	JIEB	
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S	9461952	XWPCLMUQMWBCRE-UYRXBGFRSA-N	458.653	4.193	30	40	JIEB	
CC[C@H]1CS/C(=N\c2ccc(C)cc2C)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O	40005077	KADDIJDHWBARQI-AIUXHPFZSA-N	456.612	4.290	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1	102713016	AWWSDTPROZQXGS-SBXHHDGASA-N	498.645	4.379	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1	102874246	LNEIELVDORISSX-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
CN1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCCC4)c2C#N)C1	408582720	PMVJGPQDVBHBEC-UHFFFAOYSA-N	467.542	4.026	30	40	JIEB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1	408896865	UISYVHYJOPDNBK-JCMHNJIXSA-N	493.566	4.304	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2c(OC)ccc3ccc(OC)cc23)S1	409076280	AKVOPRWPXQFKGS-UYRXBGFRSA-N	455.532	4.205	30	40	JIEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c(Cl)cc1Cl	409203685	XFGANONMVPQRCR-FMCGGJTJSA-N	473.324	4.298	30	40	JIEB	
C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O	409295278	NZDMXHOSAZZAOS-UHFFFAOYSA-N	456.340	4.436	30	40	JIEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc(Br)c1O	409336988	SDHVITAXEMRIQD-KHRYYQJGSA-N	454.371	4.385	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc([C@@H](C)O)c3)C[C@H]1C)C2=O	604404667	IWUYODXNVYACPZ-FPJCUDJDSA-N	457.910	4.329	30	40	JIEB	biogenic
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1F	2258684	WSIOVWKUHWVMJE-OKCVXOCRSA-N	452.493	4.161	30	40	JIEB	
COc1ccc(CCn2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccccc2)cc1	2407626	BSRREWJFQOMLEX-OCSSWDANSA-N	474.524	4.428	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4766399	OHUIPELXQNKFEU-MTDBSEBISA-N	469.578	4.430	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	6136389	POKYAUNOMPCMRI-NRFANRHFSA-N	450.878	4.228	30	40	JIEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	8987673	PVLBBACCOIMTMV-MDRMPYQZSA-N	470.437	4.476	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)n(-c2cccc(F)c2)c1C	9209069	GTYXAHXCLKNWGY-KRWDZBQOSA-N	486.598	4.278	30	40	JIEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1	9980168	OGXRZXVLVAMFER-QGZVFWFLSA-N	475.555	4.397	30	40	JIEB	
N#C[C@]1(C(N)=O)[C@@H](c2cccnc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	12374808	CFAWSNRRDCZTJN-ZGXDEKTJSA-N	472.907	4.120	30	40	JIEB	
C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(Cc2ccccc2)CC1	19944124	BCPYWZBXNGLXRE-OAQYLSRUSA-N	472.633	4.295	30	40	JIEB	
O=C(N/C=N/OCc1ccc([N+](=O)[O-])cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20218503	FXCCHCDIQNJDGF-UHFFFAOYSA-N	485.850	4.155	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20232225	PHVSHQPJWVQDFN-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20263416	XMDADBYYUPAPMN-HSZRJFAPSA-N	470.566	4.387	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2cccc3ccccc23)c2ccccc2)cc1	24975712	NTSQFAXNGJRGRY-QHCPKHFHSA-N	458.539	4.347	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(C)c2)c(OCC)c1	35362548	ZYGWYHXKJHTLHW-FSJBWODESA-N	497.402	4.395	30	40	JIEB	
CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OC	101015008	TYYWTQGBJIBNAM-GDMHWUFWSA-N	481.636	4.470	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)nnc1[C@@H]1COc2ccccc2O1	101363695	YEQQFIGBFPGJAA-QKKBWIMNSA-N	462.531	4.007	30	40	JIEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1	102554901	HHWMWPPBQUPDAA-CJJGVWJISA-N	484.552	4.188	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1	102877517	LDMMUZNQRCQRPF-CEKHLOFYSA-N	472.335	4.058	30	40	JIEB	
NC(=S)N/N=C/c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1	409192196	VMUGHMVHKGKFJE-IFRROFPPSA-N	468.351	4.005	30	40	JIEB	
C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O	409291892	RLTIWEYOOLLLQL-UHFFFAOYSA-N	488.588	4.318	30	40	JIEB	
CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409299645	UPLPBKTZQDHLSG-UHFFFAOYSA-N	459.300	4.472	30	40	JIEB	
C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3	8633142	DLZQVWVGDHEYJI-HNNXBMFYSA-N	456.637	4.204	30	40	JIEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	8834349	NQRWIGIIKXCGAV-KGUVVTLUSA-N	466.965	4.040	30	40	JIEB	
COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1	9192012	MMCXEEYTPIYELP-DRSNIGMVSA-N	450.564	4.159	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(O)cc2)no1	9461032	BZCSECPMVBCABW-GOSISDBHSA-N	455.264	4.234	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C	9640772	ZOSXCOBUQDHWCB-SFHVURJKSA-N	477.590	4.208	30	40	JIEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2C#N)C1	14240889	JKRBENPJAHMHAN-XGCWNURASA-N	490.629	4.493	30	40	JIEB	
CC1=Nc2ccccc2N/C(=N\C(=O)CSC(=S)N2CCN(C)CC2)[C@H]1c1ccccc1	20169543	VBGKZBXJQMLQMT-JOCHJYFZSA-N	465.648	4.179	30	40	JIEB	
N#CCn1c(CN2CCN(Cc3ccccc3F)CC2)nc2scc(-c3ccccc3)c2c1=O	22809885	JALDXNDNDXPCGS-UHFFFAOYSA-N	473.577	4.105	30	40	JIEB	
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@H]1c1ccc(Cl)s1	48235909	ABJRKILYCWXZEZ-VXKWHMMOSA-N	490.025	4.114	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3ccc(OC)c(OC)c3)c(=O)oc2c1	72324485	VISVFMXAPXLVRR-UHFFFAOYSA-N	451.519	4.323	30	40	JIEB	biogenic
COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	102867722	NSSMLVATKBLRAH-IUKMQXEJSA-N	496.604	4.112	30	40	JIEB	
COc1cccc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)c1	102944629	ILPSDODPOMCKDB-GFMRDNFCSA-N	469.282	4.343	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2cccc(Cl)c2)cc1	226029531	JFYXAILUSQZJOX-UHFFFAOYSA-N	453.951	4.350	30	40	JIEB	
CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408728757	SYSPPOZIXBKUNF-FPWWFTSNSA-N	465.505	4.038	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC	408802275	XXZKZNXMMYROSC-GZTJUZNOSA-N	497.345	4.143	30	40	JIEB	
C#CCOc1c(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)cc(Br)cc1OC	408811403	LHPDTZPOSXQRQH-MFOYZWKCSA-N	488.319	4.270	30	40	JIEB	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1	408888157	XKDNPBZVPCGBIU-FOKLQQMPSA-N	471.267	4.426	30	40	JIEB	
Cc1oc(/N=C/c2cc(I)cc(I)c2O)c(C#N)c1C	409089188	HVAGZCDEKHRLHE-NGYBGAFCSA-N	492.054	4.434	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	409121694	ZHBVBQWPFGVQHY-UHFFFAOYSA-N	483.977	4.090	30	40	JIEB	
CCOC(=O)COc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1	1531351309	PCIUHNJUNCXASJ-SQAVSUBZSA-N	486.366	4.497	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8894866	YVDWVUBCFDZVAZ-NRFANRHFSA-N	461.430	4.239	30	40	JIEB	
COc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1	9310793	SSACCQRVOVAWSL-QGZVFWFLSA-N	464.337	4.467	30	40	JIEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1C	9540395	HVFMXBJHPGOLRS-UHFFFAOYSA-N	487.531	4.488	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	9540784	HLUZZBOHQMGRNL-ZSEKCTLFSA-N	477.542	4.352	30	40	JIEB	
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OCC(N)=O	12467776	LZDUGLCYJACSLV-JTGJOCGUSA-N	487.581	4.406	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3I)c2C#N)C1	12655724	IADDLPKIGAKUAX-JTQLQIEISA-N	481.384	4.476	30	40	JIEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1OC	13810448	HONDFYREOJCUPU-SVFBPWRDSA-N	487.604	4.095	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)c(C)c3)N(C)C2=O)cc1	13838600	VFLVZKVPRMBNMB-FGGSVNHKSA-N	459.955	4.415	30	40	JIEB	
O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1	15218753	RDWPIQRHGDFISK-XHPQRKPJSA-N	450.838	4.107	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20192573	ADGPRYVLSLQWSZ-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN(CC)CC)cc1	20310534	YYACEQXENAEYFV-XMMPIXPASA-N	466.578	4.410	30	40	JIEB	
N#Cc1ccccc1CSCCNC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl	26458921	IJLMHFXVFYVRPF-OAQYLSRUSA-N	491.444	4.318	30	40	JIEB	
C#CCOc1ccc(N(C)C(=O)[C@H]2CCC[C@H](C(=O)N(C)c3ccc(OCC#C)cc3)C2)cc1	72273241	BXSVXGXYIKMKCW-VXKWHMMOSA-N	458.558	4.143	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	102863609	AJQZDSTUUPIOJD-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br	408788272	BWTKDHHKAAENBA-LMCHCYRTSA-N	471.332	4.393	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1O	409075519	WONKIUTVTGLQLS-UHFFFAOYSA-N	465.546	4.408	30	40	JIEB	
CC1(C)C=C(CN2CCN(C(=O)c3ccco3)CC2)c2cccc3c2N1C(=O)/C3=N\c1ccccc1	618257144	SEHQCIKSBPCTQA-JVCXMKTPSA-N	480.568	4.381	30	40	JIEB	
CC(C)/C(=C(/O)N=C(C[C](O)[C@@H](N)Cc1ccccc1)Cc1ccccc1)N1CCCNC1=O	1560407608	WHIRHOQPHZEHBW-XSBKBPNISA-N	463.602	4.333	30	40	JIEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1	5919247	UYQVBBXHSWQFRR-OAQYLSRUSA-N	451.548	4.402	30	40	JIEB	
COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21	8818475	BMNCCQYCZQMFIO-JFLMPSFJSA-N	471.542	4.199	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)c1	20290125	VHFLLRPEHCRAAE-VWLOTQADSA-N	494.588	4.167	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2)nc1C	102519232	PGPVSQZXPMXRIV-WOOAAIBNSA-N	478.526	4.181	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1C	102540755	XPSZXIMEOCHCKN-HFEWCJDKSA-N	493.947	4.479	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O	102715353	GPCGVMSUBFIDGE-IUKMQXEJSA-N	496.604	4.260	30	40	JIEB	
O=C(C[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]6[C@@H]54)c1ccc(Cl)cc1	169620716	MSYMCKLPOMNBQJ-KANHXBOUSA-N	488.007	4.144	30	40	JIEB	
C=CC(C)(C)C(=O)Nc1c(CC=C(C)C)cc(CC=C(C)C)cc1C(=O)C[C@@H]1NC(=O)[C@@H](C)NC1=O	225420859	BEZYWXRRXAWBJG-XXBNENTESA-N	493.648	4.431	30	40	JIEB	biogenic,in-vitro
CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl	408794829	KDDUQXUORFPRHO-UXVYDAHRSA-N	474.922	4.214	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc([N+](=O)[O-])c2)NC1=O	408817522	LTACMGPXMFATSA-YVLHZVERSA-N	458.293	4.261	30	40	JIEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)O	409050198	SLMWFYIERAVBPI-FPQMYIDKSA-N	485.150	4.025	30	40	JIEB	
Cc1ccc(C)c(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)NC2=S)c1	409245629	WSPPDPKTJZGXQR-LPYMAVHISA-N	454.555	4.414	30	40	JIEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@@H]2c2ccc3c(c2)OCO3)cc1	1481169	YQNZLNDHNVGQJC-HSZRJFAPSA-N	458.470	4.380	30	40	JIEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1	2059984	MMVIWWRNYNKHPT-RNHBDSLOSA-N	495.000	4.017	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1	8834772	GOKDUVLIDKVODZ-SRKIZSPNSA-N	485.392	4.271	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	9045529	FUAQPVRLCITSLF-NRFANRHFSA-N	487.940	4.177	30	40	JIEB	
Cc1ccc(S(=O)(=O)Nc2ccc(-n3c(N)c(C#N)c4nc5ccccc5nc43)cc2)cc1	9086833	HVSVRVIBYMBBSH-UHFFFAOYSA-N	454.515	4.137	30	40	JIEB	
CC(C)(C)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	12699432	NPSUMTXMWIZSKN-UHFFFAOYSA-N	457.596	4.252	30	40	JIEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20262953	FDNGHJLVFKOANV-QHCPKHFHSA-N	484.980	4.038	30	40	JIEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2cccc(Br)c2)s1	20486286	SSVXTVMDLACYSR-LLVKDONJSA-N	479.381	4.077	30	40	JIEB	
C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(NC(=O)c2cccnc2)cc1	22571824	JZQVJRHOEDZXKK-MXAYSNPKSA-N	463.346	4.343	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1	102771360	WQFRMIKYADQRLS-NEMSTITPSA-N	455.510	4.380	30	40	JIEB	
CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	253500187	YRFRIBDYZIIIDT-ZCZIRGANSA-N	480.692	4.232	30	40	JIEB	biogenic
C#CCOc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC	408596462	ZLUHVKXIHDTYFF-CIAFOILYSA-N	480.258	4.161	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	408779676	HKNLAYNLXSIXIA-XSFVSMFZSA-N	464.905	4.146	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409402146	CZKVPCNIQYFYNV-IBGZPJMESA-N	484.556	4.342	30	40	JIEB	
Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)c1	1252950	LHEPDWTVZQRHPQ-XODNFHPESA-N	466.501	4.329	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1F	2771923	CWXGFRMYVHMEKA-SSOJOUAXSA-N	465.521	4.386	30	40	JIEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O	3646387	WARKXAVQHIGKQH-INIZCTEOSA-N	484.339	4.045	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	4762750	XPNVYAOLPOXRMS-AECOYVPUSA-N	496.560	4.474	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1Br	4767263	PAFKIEFUDMSJCT-WILYLXEWSA-N	476.367	4.014	30	40	JIEB	
C#CCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC	8811891	SBGUGDWYMXOCIA-SRZZPIQSSA-N	454.695	4.089	30	40	JIEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1	9290706	DWKLATAIGFACHC-MWGYHVKLSA-N	483.980	4.359	30	40	JIEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC(C)C	9431941	YPHKSDIJJFGQAB-LJAQVGFWSA-N	486.568	4.457	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc(Cl)ccc2O)cc1OC	18197746	OVAQTVNTADRHIT-FKIZINRSSA-N	467.909	4.450	30	40	JIEB	
N#Cc1c(CCCNC(=O)C(c2ccccc2)c2ccccc2)nn(-c2ccc(F)cc2)c1N	31796234	ALLCISKWMLCWKG-UHFFFAOYSA-N	453.521	4.346	30	40	JIEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCn1ccnc1	97967100	DBYNMYYIJAXMJP-OAQYLSRUSA-N	496.361	4.323	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1	102858016	LYNTXHIZRDKROV-FIMCBBJJSA-N	468.981	4.427	30	40	JIEB	
N#CC1(c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)cc2)CC1	226027017	KGEURGYIUOPTJP-UHFFFAOYSA-N	463.534	4.210	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)c1	408702756	QNPIUFYXWCMCHR-JOCHJYFZSA-N	484.505	4.005	30	40	JIEB	
C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)O	408768482	GDIHBDYAVCVLCW-BKVHRCCISA-N	454.548	4.049	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc1	408884762	ZOSOLCGGURAJPO-ODLFYWEKSA-N	490.459	4.401	30	40	JIEB	
N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21	409142644	FEEGZGUOHDNPGP-ZVHZXABRSA-N	460.493	4.223	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc(F)c2)c(Br)c1	409358437	UAPMKQXVHGRVML-UHFFFAOYSA-N	468.282	4.465	30	40	JIEB	
C#CCOc1c(Br)cc([C@@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OC	409376738	AQARZWHAZGZFPB-QGZVFWFLSA-N	463.353	4.238	30	40	JIEB	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409404078	KATGMKRSHWZKQT-WWLNLUSPSA-N	476.330	4.041	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)cc1	9282338	GEMOFUMNPLOROJ-DEOSSOPVSA-N	456.498	4.434	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)n(-c2ccccc2)c1C	11329760	GABCOJUFBOECGJ-UHFFFAOYSA-N	479.536	4.384	30	40	JIEB	
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC#N	12364235	ZDXQQTDFHOPKRN-UNOMPAQXSA-N	487.990	4.496	30	40	JIEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2C)cc1	12417042	KHKQCIFWWRTALX-WOYCXUPWSA-N	497.907	4.231	30	40	JIEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1	12421269	IMSLSPYKNYMEHE-SFHVURJKSA-N	480.590	4.297	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN([C@H](C)c2ccccc2)CC1	12733510	JDAAXFISILDNBG-HXUWFJFHSA-N	495.624	4.180	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)ccc1O	13123300	HDWLOUQIUSCUEJ-PSLXWICFSA-N	461.470	4.096	30	40	JIEB	
C=CCOc1ccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1	13592145	ULOGYMUBBHBWSC-YWEHKCAJSA-N	484.508	4.350	30	40	JIEB	
O=C(c1ccccc1O)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(O)c1ccccc1	16477906	DMTIYGIVFIOEPZ-MRXNPFEDSA-N	450.310	4.272	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1	20290930	CXIZBGJPZUENPN-QHCPKHFHSA-N	484.980	4.421	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1ccc(OC)cc1	20309970	NKOLTJXNAWKTKB-XMMPIXPASA-N	466.578	4.328	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	20358267	NGDZYJNRXZUPJU-RUZDIDTESA-N	496.604	4.411	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	100058672	WVKNGKBEFURGMZ-AGRVXTIZSA-N	487.512	4.104	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101116814	FQFASCOWSJVSTK-KRUMMXJUSA-N	453.546	4.377	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC	101620129	FFLOXFDWOADHFX-WOJGMQOQSA-N	483.318	4.062	30	40	JIEB	
O=S(=O)(c1ccc(NC(=S)N/N=C2/CCCC[C@H]2C2CCCCC2)cc1)N1CCOCC1	102925971	WMZCUBQCKDIXAV-FNLARSECSA-N	478.684	4.120	30	40	JIEB	
COc1cc(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	195549396	NIBRQWLUQHXOSY-WAYOSTKSSA-N	455.599	4.331	30	40	JIEB	
Cc1ccc(Cl)cc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408741323	LEPBTVCIXYJKSU-SLSPDHCBSA-N	450.745	4.177	30	40	JIEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	409036079	KJFGWRBGRMSXTH-UHFFFAOYSA-N	498.532	4.079	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC	409062350	SJCBITZBPAMSHE-PDGQHHTCSA-N	472.950	4.061	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2)c(Br)c1	409351314	VRRVNHYPKRUFNG-UHFFFAOYSA-N	450.292	4.326	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(C)=O)c(O)c3)C[C@H]1C)C2=O	524731013	GTIUZYCBQHKBBE-JNDILOIQSA-N	471.893	4.184	30	40	JIEB	biogenic
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1	1529454209	JAVFUNDHLIXWFG-DHDJLHHMSA-N	477.358	4.415	30	40	JIEB	
Cc1ccc(N2C(=O)[C@@](NC(=O)c3cccnc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C	2439776	LUHDRIKNZVDJFV-XMMPIXPASA-N	471.479	4.419	30	40	JIEB	
Cc1ccc2nc(-c3ccc(NC(=O)C[C@H]4S/C(=N\C[C@H]5CCCO5)NC4=O)cc3)sc2c1	2646464	OELLIRMLLWIBMN-YLJYHZDGSA-N	480.615	4.367	30	40	JIEB	
Cc1ccccc1NC(=O)CSC(=N)N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21	8435661	WENXMOQFSDMVSN-WEMUOSSPSA-N	457.559	4.142	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951467	VKBUPRCSCRHPIM-XYHOIZSOSA-N	463.516	4.430	30	40	JIEB	
N#CC1(NC(=O)COc2c(Br)cc(Br)c3cccnc23)CCCCC1	9127045	NONPDBHYLSFVTF-UHFFFAOYSA-N	467.161	4.481	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	9412409	WOLBWZLKLPWNDF-HSZRJFAPSA-N	469.534	4.195	30	40	JIEB	
N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N	13113148	AMVUBRNKNRNYRJ-UHFFFAOYSA-N	459.318	4.314	30	40	JIEB	
C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cc(OC)cc(OC)c4)sc3C)cc21	19820233	JGRNXHFTEXKNCQ-UHFFFAOYSA-N	465.531	4.299	30	40	JIEB	
N#Cc1cc2c(N)c(C(=O)Nc3ccc(Br)c(C(F)(F)F)c3)sc2nc1N	20081508	FSDZRKALUKXICG-UHFFFAOYSA-N	456.247	4.366	30	40	JIEB	
C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	20466438	MMKAXNSSQNZMQY-NRKGOVFXSA-N	453.627	4.031	30	40	JIEB	biogenic,in-vitro
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1OC	95099937	SHUXZEWMAHNMCV-OAQYLSRUSA-N	475.545	4.392	30	40	JIEB	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	100045297	CDMHOXRIGWSKAZ-UHFFFAOYSA-N	487.962	4.207	30	40	JIEB	
Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1	101650179	NVJXKBPOBJEMNF-XGIGFIBQSA-N	493.370	4.498	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	102873654	KODBFBSCZIMPLQ-IUKMQXEJSA-N	496.604	4.117	30	40	JIEB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	245237027	CDFAQIZRLYQCEQ-SRBZOADZSA-N	476.339	4.324	30	40	JIEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)ccc1OC	408703503	SWNLCZKMHAVKAT-UHFFFAOYSA-N	482.558	4.494	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409154130	MUHMWJDYTRLZEV-BYCOAOMCSA-N	485.993	4.445	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O	409275046	HMZBRZPCNBWIBF-UHFFFAOYSA-N	478.730	4.281	30	40	JIEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC	409278857	GEIHEWQXSUYKBY-QGZVFWFLSA-N	493.560	4.284	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c([N+](=O)[O-])cc1OC	409293759	ZRTIYIJBPKULBH-UHFFFAOYSA-N	475.299	4.090	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Oc1ccc([N+](=O)[O-])cn1	409306466	QEJCZFFXKMZISF-UHFFFAOYSA-N	480.278	4.445	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCN(C)c3ccccc3)C[C@H]1C)C2=O	604405215	NGAVHXURKPMCFU-DXPJPUQTSA-N	484.980	4.280	30	40	JIEB	biogenic
C=CCn1c(S[C@H]2CCN(Cc3ccc(OC)cc3)C2=O)nc2sc(C)c(C)c2c1=O	1559328475	BUIBCVCVVZCKKI-SFHVURJKSA-N	455.605	4.163	30	40	JIEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1	2406048	QWYFTLXUWPBFMB-WYMPLXKRSA-N	451.508	4.082	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1	6136555	UGNJWTZVICPMOE-XMMPIXPASA-N	456.498	4.434	30	40	JIEB	
C=CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1nc2c(s1)CCCC2	9114519	UUUUQWCTDLEKHY-QGZVFWFLSA-N	459.637	4.418	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9427101	FZZRIOTUXCDNOU-FYSMJZIKSA-N	476.533	4.037	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1	9493914	CAWHAGYDJMWLSH-UHFFFAOYSA-N	495.504	4.487	30	40	JIEB	
C=CCN(C(=O)C[C@H](NC(C)=O)c1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9813381	IKJIOKLLFRSHTA-NRFANRHFSA-N	483.615	4.000	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1ccncc1	14077533	PREWIQMXKGBYSS-UHFFFAOYSA-N	461.551	4.022	30	40	JIEB	
COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F	15854079	IFESGTPTSCTNOP-PLSXKVAHSA-N	450.413	4.245	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20265165	DOWOCTHOQHINDO-XMMPIXPASA-N	466.578	4.322	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20267354	HTRNWUXWJXURCG-BVZFJXPGSA-N	478.589	4.329	30	40	JIEB	
COC(=O)c1cc(OC(=O)c2ccc(Br)o2)c2n1CCc1nc3ccccc3c(C#N)c1-2	35615841	VFDULPXQRAMOIB-UHFFFAOYSA-N	492.285	4.492	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	58884200	WUFWBYWVNJWBED-IOCYEQIYSA-N	459.462	4.270	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311442	PAISNHDEKXEGEJ-TUBZRUKKSA-N	488.940	4.203	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102598937	ORBUDIHMCPJUIQ-MOBKVPTQSA-N	472.453	4.398	30	40	JIEB	
COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	226057515	WGWHGVIGLPEGJF-UHFFFAOYSA-N	499.976	4.371	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1	408886324	GEHBJBWKJVZDSP-SSDVNMTOSA-N	491.323	4.274	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\S/C(=N/CC)N(CC)C2=O)cc1OC	408928411	AXRVXGIPYHJGCV-AHHCQKMLSA-N	472.348	4.177	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OCC	409089052	MSJOVIKYWNOJQS-RVDMUPIBSA-N	471.316	4.477	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC	409335999	ZOGQLJGUCHPHSD-UHFFFAOYSA-N	459.300	4.301	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)OCC)c1	1531296755	RQXYPXXTDFPGOE-CAUYNWHBSA-N	486.366	4.324	30	40	JIEB	
Cc1ccc(-n2nc(C)c(/C=N/n3c(COc4ccccc4)nc4ccccc4c3=O)c2O)cc1	2313916	YKWAVSSGJDISHS-LQKURTRISA-N	465.513	4.366	30	40	JIEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCc2ccccc2Cl)cc(C#N)c1=O	3284735	IPBHHIUUQIDLLD-UHFFFAOYSA-N	466.921	4.228	30	40	JIEB	
CCc1cc2c(=O)n(Cc3ccco3)c(SCc3nc4ccccc4c(=O)n3CC#N)nc2s1	3443732	MGXQLMAGMJIYQP-UHFFFAOYSA-N	489.582	4.187	30	40	JIEB	
CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	4429127	JTXINPQUXSKUPF-BECDXWSQSA-N	458.595	4.121	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	4764736	OJCJFXYMQCHQGH-LDLFBNOTSA-N	467.562	4.184	30	40	JIEB	
CCCCCCCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	8387280	HIKCZYOCRLXLCU-BUVRLJJBSA-N	489.418	4.382	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1	9244169	GMJNDEKZUOLEIG-NXLSWJSLSA-N	466.578	4.191	30	40	JIEB	
N#C/C(C(=O)Nc1cc(Cl)cc(Cl)c1)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	9290978	PIGBDBIBZRLAHL-UQVQNSENSA-N	498.416	4.409	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9334061	PTMOZKCKPQQJJJ-QFIPXVFZSA-N	457.442	4.338	30	40	JIEB	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OCC	101014741	UDKFLLFVRSMQKH-TYSUYXETSA-N	481.636	4.471	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1	102572964	HVQHCBMKMLWBBL-YDJIHCHBSA-N	457.368	4.213	30	40	JIEB	
CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c2ccccc21	102981988	PXZBYTMDBYMPLT-WNAAXNPUSA-N	493.545	4.195	30	40	JIEB	
COc1cc(/C=N/c2ccc(F)c(Cl)c2)cc(I)c1OCC(=O)O	197821370	TVZAQASUDQFEIE-IFRROFPPSA-N	463.630	4.306	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O	409143172	ZJRCJAIGSFDTRZ-GZTJUZNOSA-N	478.261	4.088	30	40	JIEB	
CCOC(=O)COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1	409280694	BYFWWTDTZNXONR-UHFFFAOYSA-N	472.339	4.107	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	409350572	SBPVIZXDKSEGDS-UHFFFAOYSA-N	466.563	4.259	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OC	1531329394	UQBDCDOPOGEKLE-HZZGJGATSA-N	472.339	4.107	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cnccn1	2323302	OTELCEVNCPQIJH-UHFFFAOYSA-N	458.547	4.231	30	40	JIEB	
Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N	2707704	GSKPDXZZUWFFGX-UHFFFAOYSA-N	482.569	4.196	30	40	JIEB	
Cc1ccc(CON/C=N\C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	4642401	WSNCOEPEOUSXDP-UHFFFAOYSA-N	455.868	4.054	30	40	JIEB	
Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	8691111	IGDJAXUAZCYLBC-WPWMEQJKSA-N	461.545	4.236	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)cc1	9282337	GEMOFUMNPLOROJ-XMMPIXPASA-N	456.498	4.434	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O	9373736	LDEVNGPFTIIVRW-KRWDZBQOSA-N	489.278	4.144	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)c(OC)c1	9547131	MHWMTIZEQAUYCE-FMCGGJTJSA-N	452.484	4.396	30	40	JIEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	13123214	PTGYGXSFEVHKCY-VWLOTQADSA-N	472.589	4.444	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)nnc12	13333150	FCTFFRQXPZCNFP-JCMHNJIXSA-N	471.586	4.203	30	40	JIEB	
N#CCOc1ccccc1C=C1C(=O)N(CCc2ccccc2)C(=O)N(CCc2ccccc2)C1=O	13914222	WZRVBOAGDCYVSE-UHFFFAOYSA-N	479.536	4.249	30	40	JIEB	
O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cc(Br)cc(Br)c1O	15911002	DOVSFZOVPSFJEO-REZTVBANSA-N	474.134	4.146	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	20150017	PSIQQKRVWVXYJY-JOCHJYFZSA-N	463.490	4.261	30	40	JIEB	
CN1CCN(C[C@@H](O)CO/N=C(/c2cc3ccccc3o2)C2CC(C)(c3ccccc3)C2)CC1	20528711	HPIJBBGTQSUOMB-MXNYLIEQSA-N	461.606	4.130	30	40	JIEB	
COc1ccc(-c2cnc(-n3nc(C)c([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3O)s2)cc1	100553791	YKRYGMUMLGGXKD-RXVVDRJESA-N	493.976	4.429	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1	101219080	IYYRUKSAVPSTDR-JXDROGBKSA-N	479.583	4.217	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1	101695521	RWBFIQFGYFLDPE-UOODYVSWSA-N	483.546	4.048	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1Cl	408536104	PSGQDBKPNLMXES-GFCCVEGCSA-N	455.095	4.357	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccccc1	408600243	XGTOMDVJZLNOIW-UHFFFAOYSA-N	462.579	4.018	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	408702537	ISKYSSBSOVBZCF-YAOQVBECSA-N	450.491	4.388	30	40	JIEB	
COc1ccc(C(=O)Oc2c(Cl)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2OC)cc1	408890322	RIDDRBFEMGTPDU-BHGWPJFGSA-N	456.842	4.326	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409342361	BNWAWNNVMLWJCS-OAQYLSRUSA-N	467.570	4.461	30	40	JIEB	
N#Cc1ccc(CSc2nnc(NC(=O)CCNC(=O)c3ccccc3Cl)s2)cc1	3362654	VEFFHXSYDZAGGA-UHFFFAOYSA-N	457.968	4.114	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1cccs1	8442101	PVCAVFNZEAPGGI-ZDUSSCGKSA-N	484.632	4.357	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O	9272975	HTEMSOHSTLRDKO-QHCPKHFHSA-N	458.470	4.142	30	40	JIEB	
C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2	9289838	SXQVOGGSYRJOHW-INIZCTEOSA-N	452.536	4.200	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)c2C#N)C1	10220685	SMWVXLJOWMUVOO-HNNXBMFYSA-N	469.588	4.411	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	12468590	OSFWQVSVWAXTBR-JOCHJYFZSA-N	476.485	4.341	30	40	JIEB	
COc1cc(/C=N/c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1OCC(N)=O	16195356	WADSINQLGXIXHM-LGJNPRDNSA-N	482.334	4.325	30	40	JIEB	
CN1CCN(CC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)CC1	22804363	CVJQZAWIPIFZQZ-VWLOTQADSA-N	464.635	4.139	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)cc1OC	32984482	HRLBSXSESLDLRT-UHFFFAOYSA-N	465.483	4.082	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N(C)C1(C#N)CCCCC1)CC2	35400107	GSMSBYGDWHSAOR-XMMPIXPASA-N	453.608	4.398	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	97513854	OARLDOCOHXWXBQ-BEXULBFXSA-N	472.632	4.100	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1	102713890	HIRXXPSPOSZBFH-NPJIAGGLSA-N	472.541	4.427	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735238	LFRYLGLIMKRIDW-YMMFOPJESA-N	458.514	4.291	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	102878105	XNNTWTKXTQSHAX-GROYHEBESA-N	450.716	4.171	30	40	JIEB	
CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1	198033336	HBNMLZWVAOSFSG-UHFFFAOYSA-N	456.490	4.496	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1	222674739	FVIHXFLIQKQYSV-UHFFFAOYSA-N	461.543	4.369	30	40	JIEB	
CC[C@H](C)Oc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	408601565	KNISOGHUZQWLGN-HOIQBIFOSA-N	451.619	4.500	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	1017585	ZPTMJGXRMGHDSM-IBGZPJMESA-N	478.526	4.338	30	40	JIEB	
Cc1ccccc1/C=N/n1c(N)c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc21	2246987	IDOIXUUIZQXSQE-FJEPWZHXSA-N	452.493	4.426	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9046859	RUFGVAQHUWMBCQ-NXLSWJSLSA-N	496.991	4.049	30	40	JIEB	
C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-]	9403889	ZBJFQXGTUZSDHC-UHFFFAOYSA-N	471.366	4.010	30	40	JIEB	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCOCC1	9483313	KTMGELLTFIOZTI-MHZLTWQESA-N	475.589	4.170	30	40	JIEB	
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1cccc(C)c1	13117085	RSTXTYKMEGGTNN-UHFFFAOYSA-N	453.593	4.053	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1	13682330	VRGKIBVMHAJWIF-QFIPXVFZSA-N	467.934	4.001	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(O)c1	20309697	VGHADSGZRUGOAM-QHCPKHFHSA-N	466.578	4.228	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1ccc(F)cc1	20309957	AYWJUYFLXZDNLC-HSZRJFAPSA-N	454.542	4.458	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl	35877252	GMPYZYJHQCCNGQ-TYFHEEPYSA-N	452.334	4.170	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)ccc1O	102728006	IATJVRWGECGLHI-IUKMQXEJSA-N	496.604	4.117	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3F)nc(N3CCCC[C@H]3C)[nH]2)ccc1OC	408975133	HYWFJVZWURNVLU-AKBIMGJMSA-N	479.560	4.408	30	40	JIEB	
C=CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc([N+](=O)[O-])cc1OC	409061146	WCKUOPFWEKMTOG-ZDQJFFFYSA-N	469.475	4.100	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OCC)c1O	409224458	HRZJFVVLOWSAQP-DEDYPNTBSA-N	450.560	4.474	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2	409309390	GLQJWPXWMVRPND-UHFFFAOYSA-N	458.312	4.121	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409355325	JYLFDUJWFNCWOG-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)c1	2434773	FZJRVHRIYWWZMR-MZJWZYIUSA-N	459.506	4.329	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccc(N2CCOCC2)cc1	8396351	FOISLVZQVGXEQX-NKDOTSDESA-N	492.645	4.292	30	40	JIEB	
O=C1Nc2c(cc(Br)cc2[N+](=O)[O-])/C1=N/N=C1\CCCc2c1[nH]c1ccccc21	8453867	KYIXHDGTJPUCGM-BUVRLJJBSA-N	452.268	4.320	30	40	JIEB	
C[C@H](Oc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C#N)c1	9120335	AFYPXTOIEWCSDF-INIZCTEOSA-N	469.950	4.443	30	40	JIEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccn2)cc1	9403460	HUGWZPUDFNUIIH-LQUAGZSJSA-N	491.529	4.159	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9461665	NFMWHKZCJHPRIZ-XMMPIXPASA-N	472.497	4.030	30	40	JIEB	
N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2	10187186	WAVHASOXCPEFHX-CYBMUJFWSA-N	456.014	4.005	30	40	JIEB	
C=CCOc1ccc(C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1	15971639	FMGZMCAPKIAZLN-FIPFOOKPSA-N	484.508	4.350	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1OC	20149638	WCKQWUFDKVGYJU-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
CCOC(=O)c1c(NC(=O)CNc2cccc(C#Cc3cccs3)c2)sc(C(=O)NC)c1C	29941040	LUWQFPXIFLOYSX-UHFFFAOYSA-N	481.599	4.105	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	35898281	FZYXESMJYPLMQP-LWLIDHTLSA-N	465.468	4.272	30	40	JIEB	
CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O	95597842	RDVBBNRZSAZSGU-UHFFFAOYSA-N	453.587	4.198	30	40	JIEB	
CCCCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O	97949667	MBHYGMOVSVNHRE-UHFFFAOYSA-N	458.622	4.393	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1	101062634	CRJIIJQKVTWQSJ-UYTDBDHRSA-N	486.303	4.440	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	101313824	IBCHXMDDFFYPEC-ONLXDWTESA-N	490.600	4.338	30	40	JIEB	
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	408563505	AQAVSDFHIFWDJS-WLBXEJSFSA-N	480.524	4.192	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1	408910000	ILTDFBXSEDWWQN-XDHOZWIPSA-N	470.978	4.303	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Cl	409016229	FZPRAOCVHXEXFB-WOJGMQOQSA-N	460.317	4.398	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)O	409071341	QSPUSBQSBKBTRK-UHFFFAOYSA-N	465.546	4.320	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC	409080734	NYGNSEBXJDZIPE-GDNBJRDFSA-N	463.271	4.433	30	40	JIEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC#N	409300326	YKFBJNRHIONMRQ-UHFFFAOYSA-N	481.350	4.379	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)=O	1531296569	IGWFVCPSAQOXQS-FSJBWODESA-N	487.310	4.217	30	40	JIEB	
CC(C)(C)[C@@H](NC1=NC(=S)N(CC#N)C12CCCC2)[C@H](Oc1ccc(Cl)cc1)n1cncn1	999167	PKULLRYOWYEISX-OALUTQOASA-N	486.045	4.349	30	40	JIEB	
O=C1[C@@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	1433962	MKCXQMNDOQUWRG-DZJIBCRWSA-N	473.326	4.460	30	40	JIEB	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2ccc3c(c2)OCO3)cc1OC	4010200	QGWLHWMDTWZATN-DWXRJYCRSA-N	491.540	4.357	30	40	JIEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1	8809563	ZJXNOCIYARQYPL-ZVHZXABRSA-N	457.498	4.359	30	40	JIEB	
CCCCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OC	8833829	OHEVWUIETJPJHX-HXUWFJFHSA-N	467.566	4.232	30	40	JIEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C	9411403	KOYHEHSZJYEURH-HSZRJFAPSA-N	452.551	4.012	30	40	JIEB	
CCCCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21	10059118	HINZWPKCIMTLIX-KURNWNDPSA-N	472.335	4.185	30	40	JIEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCOc2cccc(OC)c2)CC1	19682018	UYKXGDYHYNJVNB-UHFFFAOYSA-N	469.589	4.440	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)nn(C)c2Cl)c(C)c1	25043112	DAVACWQEJXWOOD-SSDVNMTOSA-N	476.946	4.154	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)ccc1OCC(C)C	102175662	KHWGGPCZSXAOEM-NXLSWJSLSA-N	457.530	4.442	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)c1	102712344	MZBCHGXGTFFQJU-NHFXJNLRSA-N	465.303	4.479	30	40	JIEB	
CC(C)C[C@@H](NC(=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(=O)O	118918943	ZPRGIUGLNRKULE-WWFWACCOSA-N	474.642	4.298	30	40	JIEB	
CC(C)C[C@@H](/N=C(\O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C	200611948	BUYLKVIICSUHDX-PKTZIBPZSA-N	480.561	4.192	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OC	409142821	DMZUBPWSWOKHNU-UNOMPAQXSA-N	472.975	4.215	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409352277	UYVMWYBVOVYHAZ-KRWDZBQOSA-N	494.577	4.211	30	40	JIEB	
C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)NCc1ccc2c(c1)OCO2	3514223	HCKSWDXYYXAXHJ-MRXNPFEDSA-N	460.511	4.300	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1	8396235	SKWPMBRDTLMMSV-RGEXLXHISA-N	467.930	4.214	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1	9124659	RBAKUQOKKHKIOS-ZUOKHONESA-N	476.510	4.036	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1	9244168	GMJNDEKZUOLEIG-SBXHHDGASA-N	466.578	4.191	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	9328898	RVMDIRDQOFUZLX-JOCHJYFZSA-N	464.474	4.269	30	40	JIEB	
Cc1csc([C@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1	9963773	HJMPNFMWCFUJGS-MRXNPFEDSA-N	470.963	4.425	30	40	JIEB	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1	12428663	PJFPFNLJMAFULO-BHGWPJFGSA-N	459.397	4.300	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccn3)c2c1	15920432	UHLGKESLVFRSNV-XMMPIXPASA-N	453.498	4.393	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	20330899	SNKRJLGNIHWLNT-IQGLISFBSA-N	478.589	4.329	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnc(C2CC2)n1-c1cccc(NC(C)=O)c1	23139538	GISMVWSISCNPEI-UHFFFAOYSA-N	490.589	4.151	30	40	JIEB	
CCOc1cc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)ccc1O	59959512	TUOBDOKIZCDYKT-HNXXGLCESA-N	474.517	4.466	30	40	JIEB	
C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@@H]3C1	96086218	WYALGIWVJKDMAS-FJHCYMANSA-N	470.650	4.398	30	40	JIEB	biogenic
COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC	102046274	LQOFWYSQVALTGH-QFIPXVFZSA-N	475.545	4.392	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc(Br)c2)cc1	102883560	CEQDWPOOPZHUEC-UYTDBDHRSA-N	456.321	4.235	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409043621	SEPOATSQPFNIQU-LDADJPATSA-N	456.907	4.036	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409071797	SGGOTDFEELIRCB-LICLKQGHSA-N	461.287	4.255	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	409342668	HBANMYGIBTVBKF-UHFFFAOYSA-N	483.550	4.308	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1	870791	FTAYZDJJLMSEDA-CJAUYULYSA-N	463.530	4.334	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12	1108000	OGFYQJSZONMTGQ-LQDNNDEMSA-N	458.311	4.199	30	40	JIEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1	4764553	SQXGPCUEEPWHLF-XFEAKLGESA-N	467.562	4.184	30	40	JIEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1	9302920	ZXZFMUPHUZTPHO-JOCHJYFZSA-N	472.501	4.204	30	40	JIEB	
CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	19830422	FNESQMSZAIBTGV-VWLOTQADSA-N	494.588	4.167	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCc2ccccc2)c1	20609425	IGDLSJVZSKVZCI-YRSQORNKSA-N	489.568	4.442	30	40	JIEB	
O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34889826	DKSIEKSTEXBKOR-UHFFFAOYSA-N	487.585	4.067	30	40	JIEB	
C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1ccc2c(c1)OCO2	35682620	MCZZYJCIKROEJS-UHFFFAOYSA-N	473.352	4.122	30	40	JIEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3Cl)cc2)CC1	222825814	BZJQJHAESDCTTA-UHFFFAOYSA-N	473.982	4.087	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242718392	XMAQFZATAKFZKZ-DBXWQHBBSA-N	470.374	4.396	30	40	JIEB	
CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Br)c1OCC(=O)O	408533128	XBFFUJIREOFFIK-YBEGLDIGSA-N	477.336	4.203	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1	408615657	BVGWBNMSHCPGMD-UHFFFAOYSA-N	470.522	4.233	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC#N	409306993	SQUKUAVTEYKXLP-UHFFFAOYSA-N	455.312	4.076	30	40	JIEB	
O=C(COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(Cl)cc1	409354321	CDQCRJAKZRDSIA-UHFFFAOYSA-N	483.311	4.309	30	40	JIEB	
CCOc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1	2096402	ODJMWWMWGRLWQX-FPMZEULXSA-N	478.552	4.286	30	40	JIEB	biogenic
C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC	8438905	YUGANXAFWWUREJ-JEPJVFCJSA-N	470.934	4.381	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	8858437	UNVKRNNGUVRKPV-RUZDIDTESA-N	478.589	4.084	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1	8996925	UEYZSCUWGMKWRW-JOCHJYFZSA-N	464.474	4.182	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O	9312038	IFKMQDFUZKYWOQ-NPJIAGGLSA-N	496.604	4.117	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9312715	GMERRSOUJWYNHS-GKVSMKOHSA-N	495.572	4.422	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1	9428745	DPGGEAGPVRAFHV-BWORXHKJSA-N	479.343	4.271	30	40	JIEB	
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3c(C)nn(-c4cccc(Cl)c4)c3Cl)C2=O)cc1	10276302	FHXNHTFYLNMFQU-XZVVGHKBSA-N	472.332	4.297	30	40	JIEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1	12648927	YUDLGZGLZVFMEW-WSDLNYQXSA-N	474.882	4.193	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)n(Cc2ccc(F)cc2)c1C	12778670	SQOHVLYRICHLNO-UHFFFAOYSA-N	466.464	4.042	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1	20191012	SDMDHESHSODIQL-OAQYLSRUSA-N	485.378	4.154	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33680592	YWLDCIQVPOVHMG-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
COc1ccc([C@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC	33821833	BTWIUJSVDQBTAW-DAMQTCOWSA-N	497.526	4.089	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1	102067214	VHZDFZMXDUUZMD-QTDDQOEGSA-N	496.629	4.166	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O	408918087	FXENVPUUMSWVNW-CPNJWEJPSA-N	470.934	4.426	30	40	JIEB	
Cc1c(/N=C2\S/C(=C/c3cc4c(cc3Br)OCO4)C(=O)N2C)cccc1C(=O)O	408934644	MBWBBNVUELHYLN-AFFYYYTOSA-N	475.320	4.418	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1OC	409314213	QMENDQWIAMMFSO-UHFFFAOYSA-N	499.409	4.229	30	40	JIEB	
C=CCc1ccccc1OCCn1cccc1/C=C1/C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	2221029	HHCRWBWJQFEVSM-XLNRJJMWSA-N	459.477	4.101	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c(OC)c1OC	2436053	MDFYJMHRBFNZPH-MTJSOVHGSA-N	477.425	4.456	30	40	JIEB	
CN=C(NC)c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(/C(=N\C)NC)cc3)cc2)cc1	4726708	LNPOUMZMBRRGMX-UHFFFAOYSA-N	486.580	4.166	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1[C@@H]1COc2ccccc2O1	8900193	MSFDWVLBHQHJOS-KNQAVFIVSA-N	462.575	4.263	30	40	JIEB	
CCc1cc(SCC(=O)N2CCN(c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	9156942	XHWLANCGPIHLES-UHFFFAOYSA-N	455.587	4.362	30	40	JIEB	
Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc12	12597704	BYKWCJLBUOSNAG-QGZVFWFLSA-N	480.553	4.333	30	40	JIEB	
COCC/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc2c(c1)OCO2	12622342	UAFVWCPSVPZUGH-KXYWVBGFSA-N	460.353	4.137	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccnc3)c2c1	15920386	CBRSHHLZAGTVGX-AREMUKBSSA-N	467.525	4.321	30	40	JIEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)c(OC)c1	18197097	LNOOLINBEQYGFW-FPTDNZKUSA-N	477.517	4.108	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C	19928785	LZUBTCJJOQXXIP-RUZDIDTESA-N	477.605	4.156	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(O)c1	20309707	OIVKUSDCRQYPLJ-QHCPKHFHSA-N	452.551	4.054	30	40	JIEB	
Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)c1	21799590	SOCBQQWUDNOABZ-JXMROGBWSA-N	462.937	4.406	30	40	JIEB	
C=CCn1c(S)nc2cc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)ccc2c1=O	24979803	CASMDYKKZWHUMV-UHFFFAOYSA-N	459.556	4.500	30	40	JIEB	
CC(C)c1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c2cnn(C(C)C)c2n1	25163274	HWMSGUIIVZWCKL-UHFFFAOYSA-N	488.571	4.277	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32507364	KUMATQCAPSAUQF-JLBSRVSVSA-N	489.833	4.491	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33737963	FLRZPGRZCILTGX-LJQANCHMSA-N	493.633	4.240	30	40	JIEB	
COc1ccccc1C(=O)Nc1ccc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)cc1	49543248	POWVYTLCZQYGLE-UHFFFAOYSA-N	486.524	4.397	30	40	JIEB	biogenic
CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1	100822346	LOUNONMDDZESLN-SLMZUGIISA-N	478.501	4.373	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1	102491109	WYVXEGWCSSXYEN-LFVOPCPISA-N	478.526	4.263	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1	102932082	OYGYNHIBPDZDHU-NHFXJNLRSA-N	457.368	4.131	30	40	JIEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(Cl)cc1	105757691	ZZWWVQIFISFPRT-XUKXGFMLSA-N	491.997	4.354	30	40	JIEB	
Cc1cc(Br)ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408740899	JAYDIXIHCBUIEA-SCDDIDHTSA-N	495.196	4.286	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1C#N	408902439	NQLVCOIPOVPBNK-HYARGMPZSA-N	487.581	4.077	30	40	JIEB	
Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1	409129327	FSZDBZVJSYGZBD-OAHLLOKOSA-N	494.646	4.157	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(Br)cc1	409131121	LYUFJRXVEUWGGM-HXUWFJFHSA-N	484.346	4.492	30	40	JIEB	
CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(N)=O)c2)C2=C1CC(C)(C)CC2=O	409221722	AEBUOAMEDFTPAC-UHFFFAOYSA-N	450.579	4.256	30	40	JIEB	
CC(C)OC(=O)COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1	409307759	WDZOXJJLYRJKBI-UHFFFAOYSA-N	486.366	4.495	30	40	JIEB	
COc1ccc(OCCN(C)C(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)cc1	585293185	DIAWMTPTHCOHKI-JOCHJYFZSA-N	492.605	4.102	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)O	1531269840	NAOWVPXRZGSJCE-KIQCMGJBSA-N	472.339	4.236	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	1461048	ONBYBEZCUFDFTA-AUKWGBGVSA-N	455.551	4.040	30	40	JIEB	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	5918727	ZOLCJQWWEHIHNF-DEOSSOPVSA-N	482.577	4.068	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1	8817638	DIRMDVKPHVAXKS-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
C=CCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1	8897449	YEKOHQHEUUTORJ-UHFFFAOYSA-N	487.994	4.470	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9008615	JPODWEVUMZSULN-QHCPKHFHSA-N	488.500	4.025	30	40	JIEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1	9253100	JGPTXWPFRRQHQA-JOCHJYFZSA-N	455.518	4.253	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1	9311947	CAYRJXZAOLWHDN-SBXHHDGASA-N	478.589	4.129	30	40	JIEB	
N#CCCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)c1ccccc1	9540609	SYQXBEQWFPUXCX-KNTRCKAVSA-N	489.553	4.203	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	9907497	ALSGBGGENPNVFG-KGENOOAVSA-N	464.518	4.394	30	40	JIEB	
CCOc1c(Br)cc(Br)cc1/C=N\NS(=O)(=O)c1ccc(C)cc1	16979999	HVEHBCCMWNGCCW-GRSHGNNSSA-N	476.190	4.231	30	40	JIEB	
COc1cc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc(OC)c1	20575920	YZHZSSWGEJSWNP-NDENLUEZSA-N	474.535	4.391	30	40	JIEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1OC	21799733	UUNINLBCNYNDSE-CSKARUKUSA-N	478.936	4.350	30	40	JIEB	
COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)COc3ccccc3)cc1)=C2	62001543	HJVAUDDOFLWTNL-UHFFFAOYSA-N	472.541	4.433	30	40	JIEB	biogenic
C[C@H](Sc1ccccc1)C(=O)NCCCS(=O)(=O)/N=C(\O)[C@@H](C)Sc1ccccc1	70041033	FXOBACKGRHTNJW-DLBZAZTESA-N	466.650	4.141	30	40	JIEB	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C1=O)S2	100500519	ODUCUXVANAWZRB-VHPLVOQASA-N	468.604	4.136	30	40	JIEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1	102748372	FDVNYFASVUINII-HVESIFNPSA-N	459.886	4.274	30	40	JIEB	
Cc1cc(Br)ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408740900	JAYDIXIHCBUIEA-SLSPDHCBSA-N	495.196	4.286	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1O	408894028	CYQNRXVSLYVMQJ-UHFFFAOYSA-N	493.341	4.439	30	40	JIEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	408976182	QCCUHJYZJGBJDU-YCJKFAHKSA-N	482.290	4.148	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc1Br	409190611	SWPYDLFIXXPUNF-GHXNOFRVSA-N	475.162	4.421	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C	409355463	CRFSCNDQJHVATQ-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1	6878728	JDNPPIPOWWVEEF-MFKUBSTISA-N	458.482	4.164	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)sc2c1CCC2	9514902	OOZWSBOSZRSPQV-CYBMUJFWSA-N	471.633	4.338	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccc(N2CCOCC2)cc1	9778642	YHZIKYVZAVHMFY-SFHVURJKSA-N	452.624	4.184	30	40	JIEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N(C)Cc4ccccc4)o3)cc2)CC1	12421232	UQGGGJSZBHBTQR-UHFFFAOYSA-N	450.564	4.270	30	40	JIEB	
O=C(C[C@H]1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	13132849	RCPVSLMJYLZQQW-HZYJKNPPSA-N	483.546	4.048	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1-c1ccncc1	13163349	XVRJXDWMHPPBSM-UHFFFAOYSA-N	471.590	4.429	30	40	JIEB	
CC(C)c1nc(N2CCN(C(=S)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13756480	ZSMOXAUHRCCTJK-UHFFFAOYSA-N	463.651	4.125	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1	14134132	YPESWMGDGDPTCA-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccccn1	21722579	LAILSXPXKNCFFW-MHZLTWQESA-N	470.529	4.278	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)c(C)c1	24081078	YQGDISVNZPXFDC-RUZDIDTESA-N	478.589	4.489	30	40	JIEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)cc21	32593403	CODCHHZZFWXUPY-UHFFFAOYSA-N	454.280	4.268	30	40	JIEB	
Cc1cc(C)c(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c1C	100919015	QUWPZVAYLJFTJY-ITYLOYPMSA-N	452.561	4.089	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)c1ccccc1	101317463	WRJXDSQACVHMEK-ILHTVEFGSA-N	478.595	4.181	30	40	JIEB	
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	102761482	NTZYRNMWDDLBAP-DSNGMDLFSA-N	453.498	4.398	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102918984	KMLXSZBWPCFBQA-IADYIPOJSA-N	459.937	4.414	30	40	JIEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccccc1Br	408535320	NPRKZVDAJXIFIM-GFCCVEGCSA-N	454.202	4.069	30	40	JIEB	
CN1C[C@H](c2ccc(OCc3ccccc3C#N)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	408567204	QGMPSQHZCRKNTK-GJQIQAERSA-N	488.931	4.313	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1	408627666	OLYXYCIRCRSXPY-UHFFFAOYSA-N	452.532	4.094	30	40	JIEB	
COc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCC(=O)O	408749510	PYQHRLWTHMUIQL-FRKPEAEDSA-N	453.303	4.357	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1O	408795331	KWJISLUBUJEWPN-PAFNDRTPSA-N	477.336	4.485	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1	408889613	HTKLXDOGGQXDBW-YDZHTSKRSA-N	450.407	4.485	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1	409349095	QRFFRAXNUKPLNV-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
CCCCCCCC(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)O)cc1	2307640	UQIWPQBPZJNIPN-NRFANRHFSA-N	451.523	4.428	30	40	JIEB	
O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cccc(C(F)(F)F)c1	3181839	QBAWIGVYKKLNNC-UHFFFAOYSA-O	480.413	4.163	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@@H]1COc2ccccc2O1	3410274	KZVGHGKHLSFESA-SFHVURJKSA-N	479.587	4.129	30	40	JIEB	
COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@]3(C#N)N(C(=O)c1ccccc1)CC2)OCO4	5883494	PZQWWOMZHVYCES-HHHXNRCGSA-N	454.482	4.073	30	40	JIEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccco1	6136396	OIFSWFTTWKBIJF-WPWMEQJKSA-N	499.531	4.482	30	40	JIEB	
COc1cccc(/N=C/c2cc(I)cc(I)c2O)c1	8826569	OQFVQIHVOGEUOT-CAOOACKPSA-N	479.055	4.361	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1OC	9059435	NOTFPFNMUOSCCN-UHFFFAOYSA-N	469.592	4.042	30	40	JIEB	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2[C@@]1(C#N)C(N)=O	9193111	JDNFOGDUUBKQNK-XWDJFTLGSA-N	463.537	4.331	30	40	JIEB	
Cc1ccc(C)c(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c1	9207064	DJPRQNHWUZDXAM-IBGZPJMESA-N	464.595	4.084	30	40	JIEB	
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)C2=O)cc1	9666205	ULKJTCXBADDPFP-IAWFGPOKSA-N	471.542	4.411	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1	10076507	DUSPZRKOEIUDFE-UHFFFAOYSA-N	494.602	4.150	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OCCC(C)C)cc2)c([N+](=O)[O-])c1	12570652	CWXFGOYVIZNEGT-XQNSMLJCSA-N	462.572	4.496	30	40	JIEB	
COc1cc2c(cc1OC)-c1cc(-c3cc(Br)c4c(c3)OCCO4)c(C#N)c(=N)n1CC2	13576967	GEYROCMUVMZJFU-UHFFFAOYSA-N	494.345	4.280	30	40	JIEB	
COc1cc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O	18194620	OFVDLSVSAAIVHE-WGBQGACBSA-N	477.433	4.208	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	20190879	PJPRNKZNYSPCDQ-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3cc(OC)cc(OC)c3)c3ccccc3S2(=O)=O)cc1	32984192	XFQHPNYXCFDEFV-UHFFFAOYSA-N	451.500	4.362	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F	35103540	GZQPVUQQNCZPPR-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
COc1cccc([C@H]2N(/N=C/c3ccc(OC)cc3OC)C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN32)c1	35361921	OCELTHNDNKWIEE-MHDVZRPKSA-N	496.567	4.496	30	40	JIEB	biogenic
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1	101287928	UAADSNSSFRTSGD-MOBKVPTQSA-N	476.485	4.191	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C	102718425	BAORURHCFFVENR-SELCWUDQSA-N	482.489	4.012	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C	102882548	MRUVTOQHIYEOQF-GHNGSUTGSA-N	466.515	4.464	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C	408586965	DHYUJGHUTBPWKP-SRZZPIQSSA-N	454.399	4.273	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br	408692783	VGGQVGRNAAXCSE-YBFXNURJSA-N	494.345	4.304	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC#N	408772678	QJGOQVATXHMGGK-XDHOZWIPSA-N	494.345	4.363	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(I)c1OCC	409207590	YBDRUCZJVYPZTR-RGVLZGJSSA-N	450.280	4.411	30	40	JIEB	
COC(=O)[C@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409307291	RXMMJMOUHUALAA-AWEZNQCLSA-N	481.350	4.347	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c([N+](=O)[O-])c1	409315838	KSUIPMAQUOLIOM-UHFFFAOYSA-N	489.326	4.309	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C	409360615	OWYBNXNGTQZGRO-UHFFFAOYSA-N	473.961	4.226	30	40	JIEB	
Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1	8635450	UQAPCFHKEJELGB-PMOQBDJRSA-N	474.609	4.262	30	40	JIEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	8744065	DHIKHFJYSBAXQG-JOCHJYFZSA-N	462.889	4.285	30	40	JIEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1	9468336	NSZWOWSHKWTNCO-UHFFFAOYSA-N	487.541	4.291	30	40	JIEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc(F)cc4)o3)cc2)C1	12421261	ZTHBOQXNIKKUJF-INIZCTEOSA-N	454.527	4.385	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCC3	13138118	GZMXMZLPWRBFOO-LLVKDONJSA-N	474.539	4.299	30	40	JIEB	
Cn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1sccc1C#N	14119427	GDFFHDPSPDTLPJ-UHFFFAOYSA-N	453.471	4.077	30	40	JIEB	
COc1ccc(Br)cc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1ccc(F)cc1	51366824	OKKNYVWPIKEERW-CXVGPFAJSA-N	450.333	4.451	30	40	JIEB	
CCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	100006933	LFZDKQJJMZRWMV-JBVUFVISSA-N	459.605	4.497	30	40	JIEB	in-vitro
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1	102374130	LXZGJBNESRQCAU-NXLSWJSLSA-N	459.546	4.491	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1	102644632	BUQNSHHSSNQJGI-DTHYWBCPSA-N	452.551	4.065	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102803729	LQYZWGHQOOBNRZ-JBCNATCCSA-N	481.936	4.066	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1	222347143	AEQRFIBCXXEWNK-QDLRKWBQSA-N	477.358	4.415	30	40	JIEB	
C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2C)c(OC)c1	226335283	BHZCVHGPBASOSJ-MDZDMXLPSA-N	462.283	4.377	30	40	JIEB	
C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1)c1ccc(Br)cc1	408727319	PPSIWTNLWGGJRC-JFLMPSFJSA-N	452.360	4.236	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	408803244	MXGFBSRKOJAQHQ-WOJGMQOQSA-N	452.894	4.034	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC#N	409225624	QFMNHONIAWFTOM-GRSHGNNSSA-N	489.912	4.455	30	40	JIEB	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O	409295973	PRTCQLWDUFEHOZ-OAHLLOKOSA-N	498.451	4.452	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	409356519	HOCKXSQDGCPSCF-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COc1cc(Cl)cc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O	1531382783	LTOMKURAMQYTQQ-JIAMHWFNSA-N	477.904	4.460	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1OC	891061	GFRUHAWFVWFNJQ-VWLOTQADSA-N	478.545	4.328	30	40	JIEB	
CCN(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	2685763	KICXLWMTAFXBEJ-SFHVURJKSA-N	470.978	4.161	30	40	JIEB	
CN(CCC#N)C(=O)COC(=O)c1ccccc1SCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	3362905	MTZJHJGRRJXCIY-LFVJCYFKSA-N	491.613	4.188	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC#N)c(OC)c3)C(=O)N2C)cc1	8438923	ALBCJAGFDXTBSQ-QJYUKRAPSA-N	451.504	4.008	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nnc1C1CCCCC1	8936749	NMVQEVWUBUTFDN-UHFFFAOYSA-N	456.612	4.206	30	40	JIEB	
CSc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1[N+](=O)[O-]	9533372	RYRZSZZPVFKAMY-UHFFFAOYSA-N	468.491	4.044	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F	12402204	PGCZSDPUTAVUME-JOCHJYFZSA-N	464.415	4.135	30	40	JIEB	
C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(OC)c1	15306058	ZZTIMWWAJOIQRP-ZLWNKQBNSA-N	467.547	4.018	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1	20392184	RLKAKARNPVOUES-VWLOTQADSA-N	471.557	4.191	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	33837620	NHNMNQFKYPSBCO-JWXNVNEYSA-N	470.279	4.148	30	40	JIEB	
CC(=O)N(c1nc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cs1)c1ccc(F)cc1F	40161300	MDVIAJAIHAAYBH-AUEPDCJTSA-N	464.519	4.035	30	40	JIEB	
CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974111	WRVJJNAPSZTMRB-FMIVOPDJSA-N	496.364	4.038	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102879575	VMNUKWGQEFEPIT-AYWGPLOBSA-N	490.516	4.092	30	40	JIEB	
COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1	103751585	NSMCPOHRHCWXJV-SCWWFSKWSA-N	465.362	4.316	30	40	JIEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	409070725	ZBWAEJKOGYHLFX-RCCKNPSSSA-N	462.502	4.054	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1	409348604	NRYHFBZBLLHRFV-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
Cc1ccccc1NC(=O)COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409359953	NRAWPZCHHJDUKC-UHFFFAOYSA-N	478.508	4.463	30	40	JIEB	
C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC	2116235	NWNPSYNFPLRATC-UHFFFAOYSA-N	451.519	4.148	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1C	8442059	UKUNUPGXKBBLTQ-UHFFFAOYSA-N	473.961	4.226	30	40	JIEB	
COc1cc(C(=O)O/N=C2\CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC	8781823	LJRMRUQTCBVBOQ-UBJVEFMGSA-N	473.438	4.399	30	40	JIEB	
COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCCC3)cc(OC)c1OC	9076132	UKLOSVOZVNYFOD-UHFFFAOYSA-N	459.593	4.431	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312836	GLFFVDBUUNTMSN-MZNJEOGPSA-N	465.546	4.414	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCOC)ccc1O	9358047	KOZHVHCIOWKLIV-DEOSSOPVSA-N	483.561	4.441	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)c2C#N)C1	9662007	GLZCXSGVABWIQL-CYBMUJFWSA-N	464.012	4.435	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc2c(s1)-c1ccccc1CC2	12611512	SSMGXCOEXVAOLD-UHFFFAOYSA-N	451.573	4.237	30	40	JIEB	
O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12803957	VDXIGKHRTYDPQJ-NTEUORMPSA-N	463.555	4.183	30	40	JIEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	14133469	MDZCBLRCJUZFMZ-UHFFFAOYSA-N	452.536	4.089	30	40	JIEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C(=O)C(=O)N1CCCN(C)C	102719327	ZLMXUPGMTJDDLB-NPJIAGGLSA-N	480.605	4.412	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C)ccc1OC	409361955	FRDUTZHHCNJWGW-UHFFFAOYSA-N	468.579	4.408	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	1434633	FDFIKHYBJZTUDX-VGOFRKELSA-N	451.544	4.459	30	40	JIEB	
COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C	2747560	YDYSXHJJIUEDAD-UHFFFAOYSA-N	475.285	4.036	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C(C)C)s2)c1OC	13689277	XDXIIWMKRDLKDT-MRXNPFEDSA-N	455.492	4.055	30	40	JIEB	
COc1ccc(-c2cnc(N3N=C(C)/C(=N/Nc4cc([N+](=O)[O-])ccc4C)C3=O)s2)cc1	13940779	MGOVUWLJDZFGCA-CLCOLTQESA-N	450.480	4.226	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1	20150076	NGZBHQLFVDXLIK-NRFANRHFSA-N	487.622	4.087	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)cc1	20366928	ZBMVFYOOFTYJSJ-MQVPCNEGSA-N	489.568	4.230	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Br)cc1	21927578	NHDFLGPPGKGRGE-UHFFFAOYSA-N	498.450	4.335	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634699	GHPPLKVLAROTKA-JLBSRVSVSA-N	489.833	4.491	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C1\CCCC[C@@H]1C1CCCCC1	59379915	JQCGBRMYBRCBHD-VKQKAZQBSA-N	464.588	4.154	30	40	JIEB	
C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12	73641730	DJWZZGGSYCAKKO-UHFFFAOYSA-N	450.188	4.350	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(I)cc1	97759509	HTEFZUWZQVLZNA-XAIYEJPOSA-N	483.306	4.020	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102169937	XLMQEYJQOILFHD-AYWGPLOBSA-N	481.549	4.003	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102374360	LJCCHPBIJOBIMK-JBCNATCCSA-N	451.548	4.244	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1	102552506	BDUNCWYJJBVMEX-MRJHHRETSA-N	487.394	4.220	30	40	JIEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	106343677	HJQKAUXUBWDLEK-ILWGZMRPSA-N	476.554	4.406	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OC	408753602	GTJUONRXDIOEEH-STZFKDTASA-N	466.559	4.430	30	40	JIEB	
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC#N	409328699	ACRNLULMXNIVEM-PDGQHHTCSA-N	473.963	4.187	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC	409346368	KZVMTJBZLBCSSF-LICLKQGHSA-N	478.448	4.352	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409349997	WUUBJXXHQMSMDI-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1cn(C)c2ccccc12	9095908	DDFQFUSMMURJNU-UHFFFAOYSA-N	477.565	4.042	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H](c2cccs2)N(C)C)ccc1O	9130565	LFXSXNZTPUBJIV-BTYIYWSLSA-N	484.599	4.405	30	40	JIEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	9328287	RSWHORSISVBVLK-AWEZNQCLSA-N	453.955	4.289	30	40	JIEB	
Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C(=O)O)cc2)n1	12583482	DFLFSJQCJREITQ-OAQYLSRUSA-N	457.534	4.486	30	40	JIEB	
COc1cc(C)c(CC[C@](C)(O)C#C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C	20113862	NVEGRGPHFDIFQK-DWACAAAGSA-N	465.590	4.274	30	40	JIEB	biogenic
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC	20562142	WEZMTGIXTGJHGJ-ZRQBBWCYSA-N	485.577	4.049	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)n(C[C@@H]2CCCO2)c1C	21737065	IJQWISLIOBOKMQ-SFHVURJKSA-N	496.662	4.465	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1	35880399	JTAFWDPDRLEFDA-VZPUWSDOSA-N	468.594	4.099	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC	102860863	SXMMEJZXCOJQBR-HVESIFNPSA-N	456.545	4.465	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1	225702806	NURLZQSMAYPKOE-UHFFFAOYSA-N	460.606	4.486	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC	408575030	VPCLWCRECFWQKS-OAQYLSRUSA-N	456.499	4.236	30	40	JIEB	
CC[C@@H](C)Oc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	408601568	KNISOGHUZQWLGN-KHKYUJEISA-N	451.619	4.500	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)S2)cc1	408755542	QPZJWHNPVPSHAG-YVLHZVERSA-N	477.336	4.283	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)O	409317607	RDDMLBPMZUMTKB-GFCCVEGCSA-N	492.757	4.499	30	40	JIEB	
O=C(Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	409407272	DZOMZAWWHWNAMR-WZBLMQSHSA-N	499.748	4.463	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1	1531224024	GCPGQDGPGSEHEZ-VLKICEKPSA-N	486.366	4.279	30	40	JIEB	
CCOC(=O)Cc1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1	3177755	AGHQYKPBWLECSE-UHFFFAOYSA-N	498.402	4.395	30	40	JIEB	
CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)S2)cc1	9311629	WDVONNNXKDNYMC-LICLKQGHSA-N	461.337	4.367	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc3c(cc2OCC)C[C@H](C)O3)nc2ccsc2c1=O	11656532	HXBZPUJPPAAWCX-ZDUSSCGKSA-N	457.577	4.097	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(Br)c1OC	12770995	MJXASTKSBDBBTA-IZZDOVSWSA-N	468.369	4.003	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1	13682333	VRGKIBVMHAJWIF-JOCHJYFZSA-N	467.934	4.001	30	40	JIEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1	13785568	VGALIEDLPRKHCW-XQBPLPMBSA-N	457.578	4.087	30	40	JIEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nnc(-c3cccnc3)o1)CCCC2	32818842	ZPUZZVJEBKCMKA-UHFFFAOYSA-N	456.531	4.404	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1	101287068	RBVKWSGLPAHDLZ-AYWGPLOBSA-N	476.485	4.191	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102724279	DMIRRFAYNSWMTP-JBCNATCCSA-N	463.446	4.306	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1	102877112	WDNDFPSFPQYLJW-IIHDFJPDSA-N	483.520	4.419	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1	102884111	CDRZGXBRCRQWSZ-RPUIFAKWSA-N	456.498	4.036	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1	102925665	GFRCVJQJNIJWJL-IAMBOQNYSA-N	475.936	4.005	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)s1	223358527	GXZJSJKMVTVJRR-UHFFFAOYSA-N	481.024	4.304	30	40	JIEB	
COCc1cc(C)nc(NN=Cc2cc(Br)c(O)c(Br)c2)c1C#N	254858990	ZONWXMJRDOQLST-UHFFFAOYSA-N	454.122	4.085	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC#N	408771632	IIILGXCGWJAERN-LICLKQGHSA-N	498.333	4.033	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1	409287127	SLAAIWXKKIGRNF-OAHLLOKOSA-N	486.366	4.495	30	40	JIEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N	1531384961	PMNKTTZJWXPYGN-JVWAILMASA-N	469.457	4.155	30	40	JIEB	
N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cccc(C(F)(F)F)c2)c1=O	3283618	WOSOLWLCUSJOGE-UHFFFAOYSA-N	463.209	4.427	30	40	JIEB	
Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1	3358182	UPYHWWWVBVUAAP-UHFFFAOYSA-N	465.531	4.478	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1	3377438	AMWHKNPKXCXKBA-QHCPKHFHSA-N	472.517	4.134	30	40	JIEB	
C=CCO[C@H]1[C@@H](O)[C@H](OCC=C)[C@@H](OCC=C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	4100833	YOJSECIIMJKBIT-KTVIODHASA-N	480.601	4.245	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	8987844	XGYJTCIVNOPQES-HSZRJFAPSA-N	452.551	4.012	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	9282193	BVOFXLJBRWCHKJ-QHCPKHFHSA-N	469.534	4.106	30	40	JIEB	
C=CCN(CC=C)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1	12782036	RQGNZTKXTRFGQQ-UHFFFAOYSA-N	470.392	4.441	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nnc1[C@H]1COc2ccccc2O1	12911992	ZHHDOSGRWWGFBH-NFBKMPQASA-N	498.605	4.482	30	40	JIEB	
N#Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1	12927192	WYQQRJKTPOQTNE-KRWDZBQOSA-N	482.359	4.199	30	40	JIEB	
COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	14246452	NFQDURTYCSWZPL-VWLOTQADSA-N	481.618	4.111	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	20443383	SRXJIVNSURACHE-RUZDIDTESA-N	494.588	4.189	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33375401	MFFGKNBHIGOJRG-IBGZPJMESA-N	493.633	4.240	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33738227	RUMVMUVBGBNSSE-LJQANCHMSA-N	493.633	4.240	30	40	JIEB	
COc1ccc(/C=N/N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN3[C@@H]2c2ccc(OC)cc2)cc1	35361878	AJLYEKAIOMKNBY-KEMPEKCXSA-N	466.541	4.487	30	40	JIEB	biogenic
O=C(CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)NC[C@@H]1CCCO1	59474843	ZPWSJSOSNPUSBY-CBVHTYNASA-N	456.549	4.342	30	40	JIEB	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCOCC1)C2	100969608	ZCAUOVGMFSRWCT-SPOUDWBCSA-N	476.678	4.349	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102488361	MCWRYINZTCGGMI-SBXHHDGASA-N	458.514	4.419	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C	102705715	RXSQDQZUQVIWPA-WOOAAIBNSA-N	478.526	4.263	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1	102706599	XIKFVSGZVJSYJY-NHFXJNLRSA-N	474.351	4.224	30	40	JIEB	
CCOc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCC#N	110422555	KNGDALMDMJZIFK-NHDPSOOVSA-N	497.642	4.436	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)c1	225939316	YWPPSOAQMLPBJD-UHFFFAOYSA-N	461.587	4.242	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(I)c1	408794979	KRVOSHUBJBRGKJ-SFHVURJKSA-N	487.293	4.041	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC	408802579	ZCLPJAIASVUKFG-MHWRWJLKSA-N	485.334	4.306	30	40	JIEB	
COc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409296706	RBAVOHCOYUSGSC-UHFFFAOYSA-N	481.144	4.129	30	40	JIEB	
O=C1NC(c2ccccc2)=C(C(=O)C(F)(F)F)[C@H](c2ccccc2I)N1	3190697	QGYIAKHMGVKITC-HNNXBMFYSA-N	472.204	4.188	30	40	JIEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2ccccc2)cs1	3486595	STGUBILQPJHYAI-UHFFFAOYSA-N	453.589	4.427	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)cc1	8834202	WRTSMNGHPZCZAZ-BPMVYWJCSA-N	497.573	4.356	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1	9173953	WPMMAAHMPKKIHA-OAQYLSRUSA-N	451.548	4.402	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	9312259	QNIKDAMRJMIGQC-CJAUYULYSA-N	476.573	4.105	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9354315	AAJFOCOTDMVLBZ-GYCJOSAFSA-N	481.545	4.032	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1	9363550	SUORYFPCSOMTMF-DEOSSOPVSA-N	472.497	4.445	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc2c1CCCCC2	9441597	QEVXRTLIJYOGBX-UHFFFAOYSA-N	476.480	4.439	30	40	JIEB	
COc1cc(Br)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC	19827618	DDECRGUQSOADBM-FQEVSTJZSA-N	464.356	4.386	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	20358779	TZOMAZLRZVFBQH-HSZRJFAPSA-N	481.549	4.302	30	40	JIEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1OC	21799719	IWVVLLJGPLWPHJ-YRNVUSSQSA-N	458.518	4.005	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639405	GMOGKHRJSFUZFG-ZBXZNTBBSA-N	454.923	4.006	30	40	JIEB	
C[C@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)c1ccccc1	57063742	PNSMXAGDRUXSRB-DHLKQENFSA-N	490.611	4.437	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	97955203	JUYRORHXIKTYJM-NIYFSFCBSA-N	499.567	4.440	30	40	JIEB	
C/C(Cl)=N/OC(NC(=O)Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F	102130974	GSMGQAQIGRMIDP-FPQMYIDKSA-N	457.556	4.375	30	40	JIEB	
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]3CC[C@@]12C	118936700	WGYLYGDCAAABJO-ZTSKJYHWSA-N	462.558	4.099	30	40	JIEB	
CCCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC	409084494	VLIXHPZIPIGKEA-GDNBJRDFSA-N	463.271	4.433	30	40	JIEB	
Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1Br	409159942	CNKFSNKDDOLGLT-WEXFQJRXSA-N	452.352	4.306	30	40	JIEB	
CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N/c1ccc(OC)cc1	409229984	WINAXFCFHZFFTH-BRBBDLJVSA-N	468.535	4.064	30	40	JIEB	
COC(=O)COc1c(I)cc(/C=C2/Sc3ccccc3C2=O)cc1OC	409311531	GWTUREDNNALKEB-CXUHLZMHSA-N	482.295	4.181	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	409356446	GTVHHQGDPKCTPO-DEOSSOPVSA-N	491.661	4.351	30	40	JIEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O	409406983	ZDWUBVVSGLCDJZ-HNNXBMFYSA-N	477.904	4.460	30	40	JIEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1	625733	USYSRXAZOIDPEE-HKUYNNGSSA-N	460.299	4.346	30	40	JIEB	
Cc1c(C(=O)N(C)C)sc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C)c1C#N	2780461	GBPAANXBBJSCJK-VIFPVBQESA-N	492.321	4.116	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1F	4767459	BSFZBQSJRQJAHK-JEWAVWJGSA-N	455.526	4.315	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9065116	HTLBGFMQUZLXQR-MOBKVPTQSA-N	499.405	4.387	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	9470921	WDTGMYCTPDRRFF-VWLOTQADSA-N	471.509	4.287	30	40	JIEB	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2cccc(Cl)c2Cl)S1)[C@@H]1Cc2ccccc2C(=O)O1	12195078	DHTRCMXENYFBJK-ADKHHKFCSA-N	462.358	4.281	30	40	JIEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCc4ccccc4)o3)cc2)C1	12421267	ZWTOAMQOIYOSTB-SFHVURJKSA-N	450.564	4.288	30	40	JIEB	
CC1(C)C[C@H](NC(=O)c2ccc(C#N)cc2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12	12490994	WVNRGVVMXUGKLG-HWJGEBQJSA-N	488.632	4.116	30	40	JIEB	biogenic,in-vitro
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)CC2)cc1	12548088	OBXLJGUYLJDBHN-UHFFFAOYSA-N	485.569	4.141	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2C[C@@H]2CCCO2)cc1	12773660	WGTQWNPFGQFTPR-IBGZPJMESA-N	483.981	4.389	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1	13039910	HVLLEPSVAKKMHY-UHFFFAOYSA-N	488.521	4.100	30	40	JIEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C#N)c1C	14595970	XJEXBKNGUZSBJA-UHFFFAOYSA-N	451.573	4.236	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCC=C)cc2)cc1	16734493	OJZHKKBRBDKSRG-XMMPIXPASA-N	463.530	4.431	30	40	JIEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	16740920	WCOXROPHTDIVGT-PFXHXHRVSA-N	464.996	4.452	30	40	JIEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NCc2ccccn2)ccc1Cl	32998061	KFNCMKLZMAZHKD-UHFFFAOYSA-N	459.930	4.185	30	40	JIEB	
COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc(Br)c1OC(C)=O	59639132	LCUDTBHXKMIFRZ-UHFFFAOYSA-N	476.290	4.176	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102487175	KGZUBDODJUWYFS-MOBKVPTQSA-N	465.937	4.447	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102500519	HFJUMAVISXQKMA-SBXHHDGASA-N	475.545	4.191	30	40	JIEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21	253618438	LPSNVXYIFHFTSR-RIYKKHQMSA-N	488.034	4.133	30	40	JIEB	
C=CCOc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I	409242720	SQZWPGZKIOGYQQ-LDADJPATSA-N	474.298	4.257	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)O	409285733	WWTVYBGDCJHFBE-CYBMUJFWSA-N	458.312	4.017	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(Br)c2)cc1	677259	XBWCOKLIIYLVNC-UHFFFAOYSA-N	465.369	4.073	30	40	JIEB	
CC(C)CN1C(=O)[C@@](NC(=O)CCc2ccccc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2333026	PIVMMSKMUKBVGD-HSZRJFAPSA-N	450.501	4.178	30	40	JIEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl	8740845	ZBNKPVZNSFIYQW-UWHSVAFCSA-N	466.965	4.040	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(C)cc2)nc1C	8827748	XLNWDSORXDLTQE-IBGZPJMESA-N	478.526	4.338	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	9045531	FUAQPVRLCITSLF-OAQYLSRUSA-N	487.940	4.177	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(C(C)(C)C)cc4)n(C[C@@H]4CCCO4)c3nc12	9222970	PEYPKKQCIVRQAE-VKCBNVJFSA-N	495.583	4.047	30	40	JIEB	
COC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O	9261172	NAYIKEUFOGYTHA-WSDLNYQXSA-N	458.495	4.500	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	9328872	RCAGSXQBLNNWBW-DEOSSOPVSA-N	496.604	4.269	30	40	JIEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(F)cc1	9432074	KOOVDLRAOQVBOJ-HWYIRHLISA-N	453.326	4.473	30	40	JIEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557163	RDORMRYNFLACDP-MHZLTWQESA-N	480.536	4.050	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC	12468620	ADIFTLAHWYYGFO-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)n(C[C@H]2CCCO2)c1C	13163611	MGVYJNKKMYGJOL-HXUWFJFHSA-N	476.606	4.345	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)nc(N/N=C\c3ccccc3[N+](=O)[O-])n2)cc1	15133650	GSLUKUCGYVKOKV-MYYYXRDXSA-N	485.464	4.490	30	40	JIEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(Br)c3O)S2)cc1	15224824	QRBIAFKYJNLEBR-OVCLIPMQSA-N	464.297	4.353	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	15934753	JMJWSAHSDDBMRD-CJAUYULYSA-N	487.556	4.274	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2)cc1	16734462	LCMVSQUIYPSNGA-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
C[C@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(C#N)c(Cl)c1	32774491	YFVYPWPBANNAFN-LBPRGKRZSA-N	450.911	4.165	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102169774	JGQOXBXKNZWAPA-CJJGVWJISA-N	492.616	4.174	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	102857963	XMUAUSSBINBPLD-SBXHHDGASA-N	475.497	4.434	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)cc2)cc1	102929621	GLWJMKRDBQNRAW-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1C	107642411	XEGOYBNQVINWCK-UHFFFAOYSA-N	487.988	4.268	30	40	JIEB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)c1ccccc1	222645637	JNVXWNAMTPLHDW-LJQANCHMSA-N	475.570	4.299	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	253533353	INPMONBEAXDEKQ-PUXYEOMQSA-N	498.664	4.302	30	40	JIEB	biogenic
Cc1ccccc1NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1	409018077	XGFUFQSVAYPCPN-PKAZHMFMSA-N	473.554	4.478	30	40	JIEB	
Cc1ccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1	409365872	ZBFKRPIAYLADKB-UHFFFAOYSA-N	464.865	4.433	30	40	JIEB	
N#C/C(C(N)=O)=c1/cc(NC2CCCCC2)cc2c1=N[C@]13CCCC[C@H]1CC1=C(CCCC1)N23	1876920	DZVVMIPMTURVNU-WKJSOERWSA-N	457.622	4.149	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1	3446511	AJPQEJVTZUPLJT-UHFFFAOYSA-N	470.554	4.433	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354132	QBOSTIDQGYKOSS-QMHKHESXSA-N	451.519	4.024	30	40	JIEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N/NC1=NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1	15974244	OMJDLVFBFYYCEA-BSBHRBTOSA-N	469.998	4.412	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1cccc2ccccc12	96306095	ZHXIHJJBLLSWPD-RDPSFJRHSA-N	495.564	4.304	30	40	JIEB	
Cc1c(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cccc1C(=O)O	408962009	FLICFSCOHKMFDW-HOEQWYPASA-N	494.310	4.237	30	40	JIEB	
CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C1=O	409188314	GKFTVRWSQQNAPU-LZYBPNLTSA-N	491.139	4.185	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409362297	TWTCLKJMTDSPCZ-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc12	409403980	BFYKJXFQSWYYIQ-AMIJONBRSA-N	467.481	4.468	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4occc(=O)c4c3)C[C@H]1C)C2=O	524731630	FPRRBKDVKNDQIM-YDBLSZJJSA-N	481.888	4.382	30	40	JIEB	biogenic
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2)cc1	670196	ZHYIWGVCCWBLAC-UHFFFAOYSA-N	463.559	4.294	30	40	JIEB	
C=CCn1c(S)nnc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccccc1	3074501	ZDPNSUKBLWWTKK-UHFFFAOYSA-N	466.592	4.310	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)o2)nc1C	6144031	XBXOQQAVCTYUBR-OAHLLOKOSA-N	458.517	4.374	30	40	JIEB	
C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccccc1SCC#N	9223887	PUSKVMWBEIYAHX-LBPRGKRZSA-N	482.440	4.212	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9353796	QWNOYNSVTBBQFJ-NPJIAGGLSA-N	496.604	4.112	30	40	JIEB	
Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2N2CCCC2)cc1	9608586	GKHZVOYUSJEPIG-UHFFFAOYSA-N	464.620	4.329	30	40	JIEB	
C=CCOC(=O)c1nc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)sc1C	11907898	BURKOBABZMNBGW-UHFFFAOYSA-N	467.576	4.338	30	40	JIEB	
COC(=O)c1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1	20132747	FFUFSXXUWGWCCP-HZHRSRAPSA-N	462.527	4.268	30	40	JIEB	
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	20649774	GVFMBWPIEVKFNN-OCKHKDLRSA-N	460.324	4.479	30	40	JIEB	
C=CCc1ccc(OCCOc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2)c(OC)c1	41078456	MBVFLKXWIITXTK-ABRWSESMSA-N	459.502	4.332	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OCC)ccc3n2CC)cc1	100821104	YEOQEEFRYRGLRD-IZHYLOQSSA-N	485.631	4.225	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	102588339	OECCUKNPVNJZEX-NXLSWJSLSA-N	483.561	4.197	30	40	JIEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(C)cc1C	102962406	HKMXJVAYFYARCV-MONKAWABSA-N	453.564	4.113	30	40	JIEB	
N#Cc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	226018457	PPMIBHLHXJKWMY-UHFFFAOYSA-N	457.914	4.180	30	40	JIEB	
C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I	409009103	BJOJZFGBECNDHF-GZTJUZNOSA-N	478.261	4.088	30	40	JIEB	
COC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br	409400994	BMPMLVBZKKTAAM-UHFFFAOYSA-N	492.329	4.260	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccccc2)c([N+](=O)[O-])c1	409409127	SVOWOBBUWDGZDI-CPLUKWAASA-N	496.317	4.077	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCc3nc4ccccc4[nH]3)C[C@H]1C)C2=O	604404119	CPHUEIMKQSGVAV-PTFIGZPYSA-N	495.963	4.263	30	40	JIEB	biogenic
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1245983	AFODCCTXRHVLBR-LGJNPRDNSA-N	477.933	4.241	30	40	JIEB	
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1	2795238	GTRWQTNUNNBTLR-ZVHZXABRSA-N	458.923	4.189	30	40	JIEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(Br)cc1	6446319	LBFZZFRJSIPTDL-LNYGYFNRSA-N	470.319	4.292	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)Nc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8974842	DYIKFHWQXJRIJE-HQQJGFCBSA-N	494.507	4.284	30	40	JIEB	
C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1	11701853	PHACKEDOLJIKOE-KRWDZBQOSA-N	483.565	4.444	30	40	JIEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	13800813	JUSKXXIOIPSIHC-HSZRJFAPSA-N	470.621	4.256	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	16734358	XVKRTRIASTXIKV-HSZRJFAPSA-N	473.481	4.410	30	40	JIEB	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC	19805607	QJHKLKCEAHHSOC-NRFANRHFSA-N	458.511	4.168	30	40	JIEB	
COc1ccccc1[C@@H]1[C@@H](Oc2cccc(C#N)c2)C(=O)N1Cc1cccc(N2CCCC2=O)c1	48288885	IUOOVKPSBULGQS-KAYWLYCHSA-N	467.525	4.225	30	40	JIEB	
CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C(=O)N1CC	59104921	JCPFZUVZXDENSF-OXRKSLHJSA-N	485.400	4.102	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(C)cc1	59139988	BUXIUWAGALRPLL-UHFFFAOYSA-N	464.587	4.300	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	59959536	IBGOKLPWTFNOIV-MQHZAWOVSA-N	459.462	4.270	30	40	JIEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)nc1N	98087218	UGPJYPIRDABYAA-UHFFFAOYSA-N	450.593	4.062	30	40	JIEB	
CCOC(=O)[C@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1)C(F)(F)F	101537985	HNFCSRVOBXMQPT-GFCCVEGCSA-N	473.263	4.079	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	102374133	LXZGJBNESRQCAU-SBXHHDGASA-N	459.546	4.491	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C	102881281	CXBGEFQDKYMSOI-LFVOPCPISA-N	496.516	4.402	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)c1C#N	409007367	OCQUAFIDVIQPOX-CCVNUDIWSA-N	473.533	4.189	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC(C)(C)C	409401151	AIUACQOHZLWRQE-DFEHZGFQSA-N	461.356	4.166	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1	2771971	ONCRXQBLNLMAFX-WAIKUNEKSA-N	469.559	4.014	30	40	JIEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)ccc1OCC#N	12258912	SZXVOBCVJOEXHB-ZRDIBKRKSA-N	484.512	4.072	30	40	JIEB	
COc1ccc(/C(C)=N/Nc2nc(SCC(=O)c3ccc(Br)cc3)n[nH]2)c(OC)c1	20608314	FLAQQTCACRJQEH-FSJBWODESA-N	490.383	4.396	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	33792433	NMLPLHKMNWPHFM-HAXBPVGVSA-N	493.556	4.056	30	40	JIEB	
COc1ccc2nc(NC(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)sc2c1	35289746	BUPIUMUNFWMUOC-UHFFFAOYSA-N	466.544	4.473	30	40	JIEB	
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1	69508968	DWRZNHWHNCURDW-INIZCTEOSA-N	456.593	4.067	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc(Br)cc1	72332726	PSWKINOWRANDQZ-FQEVSTJZSA-N	464.323	4.453	30	40	JIEB	
O=C(/C(=C/Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1)c1ccccc1F	101004043	BZCLFKFHHVFAPP-AQTBWJFISA-N	463.856	4.489	30	40	JIEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	101303384	FNLGVDNDQHFZIS-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)c1	102717496	WDYVLRILRJRJCW-LFVOPCPISA-N	469.291	4.380	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102927995	GTUZGIPEGPTIKQ-MRJHHRETSA-N	480.542	4.499	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(OC)cc2OC)c1	408702833	TYXUZHVONVNCBI-QHCPKHFHSA-N	469.534	4.106	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1	409323882	RLLRUYYIWZBRAL-CYBMUJFWSA-N	484.310	4.365	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OC	409342657	FYXNEYHVRLWYOK-LDADJPATSA-N	460.964	4.460	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccccc2)c([N+](=O)[O-])c1	409357291	ILUKUFVQCVXDMJ-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O	2479254	WCQBZNYLYBVUAH-UHFFFAOYSA-N	466.946	4.346	30	40	JIEB	
Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccncc1	2623562	AXXNEYZGZIFSAH-QFIPXVFZSA-N	454.987	4.438	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1	8817438	IFPCEAZTKNHYSW-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(I)cc1	9075972	HRZQTJCLESJRLG-LTUQMTLXSA-N	497.333	4.411	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nccn2-c2cccc(F)c2)n(C[C@@H]2CCCO2)c1C	9201585	UJEMCNVMVNAXAS-IBGZPJMESA-N	453.543	4.211	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5ccccn5)c4ncn3n2)cc1	9420416	CVHVHYXKMGZJDQ-LQNQUEJISA-N	455.522	4.089	30	40	JIEB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(F)c1F	14271481	HHCUYTAOIOPTLU-ZETCQYMHSA-N	457.474	4.436	30	40	JIEB	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1	20058958	LMICTRKQIUOENK-SSOJOUAXSA-N	469.497	4.404	30	40	JIEB	
N#Cc1ccccc1Sc1ccccc1C(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1	40146921	COXXWBWHKINOFP-UHFFFAOYSA-N	488.588	4.317	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102603930	UERGUMXEULTFLZ-SBXHHDGASA-N	450.579	4.410	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	102861323	HPLRAYNXTDHVPI-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
CC[C@H](C)[C@H](NC(=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(=O)O	118918886	HXJDIWPGVZIJFH-WQUSLBNLSA-N	474.642	4.298	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	408818472	YCCYECNFAGWDDX-WOJGMQOQSA-N	468.962	4.199	30	40	JIEB	
N#Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1	408918122	GIPCIOQKZALLDH-ZKKFKWFVSA-N	455.311	4.461	30	40	JIEB	
C#CCOc1c(I)cc(C[C@@H]2SC(=O)N(CCCC)C2=O)cc1OCC	409162152	SALZMIVFBMCIBX-INIZCTEOSA-N	487.359	4.109	30	40	JIEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1	409347286	NQBBLQUOZDFVHH-UHFFFAOYSA-N	480.318	4.334	30	40	JIEB	
CCCOC1CCN(C(=O)c2csc(Nc3cccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1	585295052	YJTYHDHMCARYJO-GOSISDBHSA-N	468.627	4.016	30	40	JIEB	
N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Br)cc1	1089459	HTCZYMWAPPEYEA-UHFFFAOYSA-N	456.321	4.374	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccc(OC)cc3)c2c1=O	1094789	NLTNGZPOOLGAIP-UHFFFAOYSA-N	467.572	4.321	30	40	JIEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCO)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12	8918150	JLMUUZKBHLQEIY-UNLCZIQNSA-N	457.611	4.202	30	40	JIEB	biogenic
COc1cccc(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)c1	9207296	IRPYKKNFBAOBHR-UHFFFAOYSA-N	476.537	4.425	30	40	JIEB	
COc1ccccc1N/C(S)=C(/C(=O)c1ccc(OC)c(OC)c1)[n+]1ccc(N(C)C)cc1	9562732	JSKWBAGLLQMDOF-UHFFFAOYSA-O	466.583	4.117	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	12876192	INPMONBEAXDEKQ-KYIOPXBZSA-N	498.664	4.302	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C	17137814	HERVWYZKFOAVBB-QHCPKHFHSA-N	451.567	4.099	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	20169145	JWAITRIPKWQICF-FOPRYUNUSA-N	496.387	4.186	30	40	JIEB	
O=C(Nc1ccc(Cl)cc1)N1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	23118707	IITJTBNBTDLZFL-OAQYLSRUSA-N	490.991	4.300	30	40	JIEB	
Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1cccc(Br)c1	48264753	JASCTKHNQLROAN-UHFFFAOYSA-N	456.369	4.263	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	72191698	JBFDWISHTFRIOV-CYBMUJFWSA-N	491.042	4.413	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	101287576	RSTUQPWIOIPVKN-NXLSWJSLSA-N	464.562	4.022	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311912	VGBCFYXDVOQZKI-KONZYGLOSA-N	489.833	4.491	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OCc1ccccc1	102485210	JJKJQYKKUSPVTM-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
COc1ccc(N/N=C(C(C)=O)\C(C)=N\CC/N=C(C)/C(=N\Nc2ccc(OC)cc2)C(C)=O)cc1	102634155	QTXMQJIERMRYQX-SWHQHLNESA-N	492.580	4.040	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C	102703426	AVFLKUYARIFOHQ-GROYHEBESA-N	470.478	4.295	30	40	JIEB	
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)sc2c1CC[C@@H](C(C)(C)C)C2	408599842	MGGJCCRZYZJECQ-QGZVFWFLSA-N	499.633	4.203	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)OC(C)C	408602934	PDKMYRSUEDYSML-NHDPSOOVSA-N	466.515	4.134	30	40	JIEB	
COCc1cc(C)nc(NN=Cc2cc(Br)c(OC)c(Br)c2)c1C#N	408730190	OMEUESKYKAIMFP-UHFFFAOYSA-N	468.149	4.388	30	40	JIEB	
C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)N1C	408783266	NFBBIOOVAFPWPB-XXUJCTABSA-N	451.333	4.231	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC	409193006	GYLWJVVJNSSJOG-XSFVSMFZSA-N	494.544	4.110	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1[N+](=O)[O-]	4762414	AHIZSWADHYMTBD-ZFGLAFRWSA-N	482.533	4.084	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccc(F)c1	4767368	JOASUGIRDJWOAK-PKAUSPCKSA-N	493.531	4.191	30	40	JIEB	
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2Cl)cc1	9631581	ASTADVOYNDQYRM-UHFFFAOYSA-N	485.949	4.429	30	40	JIEB	
Cc1c(Cl)cccc1NC(=S)N/N=C\c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	33415317	WGOVSTMGIULMTN-UKWGHVSLSA-N	461.960	4.157	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C	33620775	WFYPNILLWZERJI-KRWDZBQOSA-N	494.577	4.211	30	40	JIEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCc3ccccc3C#N)cc1)CC(O)=N2	72406442	TUDDLEJARNEFQW-HXUWFJFHSA-N	476.500	4.421	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl	95483829	FWPOEHWKFPOMRJ-LJQANCHMSA-N	457.939	4.275	30	40	JIEB	
O=C(N[C@](C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F	97994619	YFIJKUWKYYOVMD-RTTQYMPDSA-N	493.320	4.427	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735234	LFRYLGLIMKRIDW-RPUIFAKWSA-N	458.514	4.291	30	40	JIEB	
Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1	102868488	ITKDPWFJPSRALM-MOBKVPTQSA-N	485.521	4.397	30	40	JIEB	
C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408566776	ORYZWFXZCGSNHE-MXSFIFILSA-N	483.952	4.358	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)c([N+](=O)[O-])cc1OC	408741247	KXNBFCHEMNMIIT-APSNUPSMSA-N	464.297	4.266	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OC)c1OC	409166389	DDRTWPOCXARDIO-MOSHPQCFSA-N	468.531	4.116	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=Nc1ccccc1	409241428	XNMNXAQALVDCEJ-FUFCIJQHSA-N	470.547	4.188	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409346452	ODEIVFZRQOYELD-UHFFFAOYSA-N	482.562	4.179	30	40	JIEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C	1531382563	JPJGZSGJVRKVES-LQKURTRISA-N	471.513	4.285	30	40	JIEB	
COC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	2409337	WMXQTUMYISTGNN-QFIPXVFZSA-N	455.561	4.420	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2C[C@@H]2CCCO2)cc1	3273887	HXJSAQXVLDJSJZ-KRWDZBQOSA-N	495.630	4.285	30	40	JIEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9071107	PKVQPCUHOZVUOC-MOBKVPTQSA-N	454.592	4.016	30	40	JIEB	
Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)n1-c1ccccc1	9120478	NZHDRWZMLJAWKX-UHFFFAOYSA-N	454.515	4.362	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1	9373741	DSAPKKICXXJGFW-YJBPAFNHSA-N	478.589	4.172	30	40	JIEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]	9442980	PFYBUJYEQLSAGB-CIAFOILYSA-N	475.870	4.403	30	40	JIEB	
COc1ccc(N/C(=N/S(=O)(=O)c2ccc(Br)cc2)Nc2nc(C)cc(C)n2)cc1	20636350	MLKZPASMNIXRST-UHFFFAOYSA-N	490.383	4.133	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1F	26459080	XZHNFGCZXHQEQH-QFIPXVFZSA-N	467.449	4.223	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3ccccc3S2(=O)=O)cc1	32984191	ZDNNTECEPOHWOG-UHFFFAOYSA-N	451.500	4.362	30	40	JIEB	
CCOC(=O)/C(=C/N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S)C(=O)c1ccccc1	104303634	WHMIEAOJINUPOU-ZONYTPJBSA-N	468.512	4.126	30	40	JIEB	
C=CCOC(=O)/C=C/c1cc(I)c(OCc2cccnc2)c(OC)c1	226337586	TXIWIMAPGMATAC-VOTSOKGWSA-N	451.260	4.016	30	40	JIEB	
COC(=O)COc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br	408910188	JMXWUAVFWTVHOM-UHFFFAOYSA-N	480.108	4.226	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409295583	FHAZSSYHDHGSGC-HNNXBMFYSA-N	486.366	4.495	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(OC)c1	409349314	PSIZFQKJRVWYGE-UHFFFAOYSA-N	468.579	4.490	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F	2392268	VIBIBUJBXZCDBN-DEOSSOPVSA-N	456.464	4.403	30	40	JIEB	
C=CCN(C(=O)c1cc2ccccc2o1)C1(C(=O)Nc2ccc(F)cc2)CCN(C(C)=O)CC1	9562352	BNDODYZYSOAHDW-UHFFFAOYSA-N	463.509	4.220	30	40	JIEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1OC	12389788	KUIWHPZPQHMFLA-ASSNKEHSSA-N	466.469	4.214	30	40	JIEB	
COc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c1	12529207	VUKUOOWQEPPULJ-OEAKJJBVSA-N	454.508	4.467	30	40	JIEB	
Cc1csc(N(C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc2)n1	12744478	HTUSOTXDQYULEY-UHFFFAOYSA-N	466.588	4.089	30	40	JIEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)cc1	13423927	OPUIPQPAYAOJIT-SXDATVTGSA-N	482.345	4.076	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	15920267	IARKTUNVMXFMFJ-QHCPKHFHSA-N	495.553	4.301	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccnc3ccccc23)cc1OC	18200889	XXBPFAQCSYEQTQ-CPJLOUKISA-N	453.502	4.259	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1	19830627	FULBZXSKKOXAHF-RUZDIDTESA-N	478.589	4.489	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	19898760	MMXBMEUVORUVEV-NRFANRHFSA-N	475.372	4.294	30	40	JIEB	
COc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(C#N)cc1	22712301	WQMPJNZZEQOOEI-LSFURLLWSA-N	476.377	4.103	30	40	JIEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(Cl)s3)cc2)c(OC)c1	22752779	QAONSGIBOMSZKK-CFRMEGHHSA-N	493.994	4.374	30	40	JIEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N(C)Cc4ccccc4)o3)cc2)C1	36627878	TUJBNJVWHBVKCU-SFHVURJKSA-N	450.564	4.270	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2nc(N3CCCCC3)sc2c1=O	65320178	RDOBIRSCIUEYCX-UHFFFAOYSA-N	481.647	4.249	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C	102798516	KEXFSWCEPARGPT-LFVOPCPISA-N	496.516	4.321	30	40	JIEB	
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)N1CCCCCC1	222927187	GJSKMPPOKABYCV-UHFFFAOYSA-N	453.564	4.067	30	40	JIEB	
NC(=O)COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409285527	ODSPQAFBBXTBAP-UHFFFAOYSA-N	454.530	4.344	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(OCC)c1	1531317914	YHQRPAZNHPTYGP-AFUMVMLFSA-N	469.339	4.295	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	2740590	QQHQCCLYJAEYGP-LJQANCHMSA-N	464.356	4.475	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1	8872529	IJUXDTCEHKRYOJ-JWGURIENSA-N	463.530	4.184	30	40	JIEB	
CN(CCN(C)/N=C/c1ccc(Br)cc1)/N=C/c1ccc(Br)cc1	9833727	FRUWDEVHXSUICO-JFMUQQRKSA-N	452.194	4.443	30	40	JIEB	
Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1	12630121	GRUGDMATACQJNT-CCVNUDIWSA-N	451.546	4.072	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	35877296	RZROCUYZRCVMSS-YHBQJITHSA-N	478.010	4.249	30	40	JIEB	
Cc1ccc(S(=O)(=O)N2CCC(/C(O)=N/S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1	40129659	DJTGPCCSSNGVAG-UHFFFAOYSA-N	486.615	4.203	30	40	JIEB	
O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(C#Cc2cccs2)c1	45870177	DWZGPZDWYFEEKI-UHFFFAOYSA-N	477.611	4.386	30	40	JIEB	
COc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	59426239	DZKYYKNZGSYRRL-REZTVBANSA-N	474.065	4.483	30	40	JIEB	
COc1cc(OC)c(N2C[C@H](C(=O)Nc3ccccc3SCCC#N)CC2=O)cc1Cl	95953455	ZYNIBSPNBYQQOM-CQSZACIVSA-N	459.955	4.355	30	40	JIEB	
O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc21	100899509	BIPQTQLFKJUJMH-UHFFFAOYSA-N	492.622	4.272	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/C2CC2)N(/N=C/c2ccccn2)C1=O)Nc1cc(Cl)cc(Cl)c1	105769221	JZEGUQSHUCGCTG-MBBVLOOZSA-N	462.362	4.214	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F	109040524	MNSKAZIVWHFROB-OAHLLOKOSA-N	498.540	4.042	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)C(=O)NC1=S	408903099	ULRHQGGKFFDHLX-WOJGMQOQSA-N	470.978	4.439	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCC(=O)OC	409213106	OLVMHIHAJAAZEP-HLNFITAXSA-N	499.427	4.489	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409360454	PRFZLITZLCGCJM-JTDSTZFVSA-N	476.046	4.396	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC#N	1531326914	XPVQDKJPLOZFAZ-AZRQGOPLSA-N	469.339	4.466	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F	2397868	RXIMIMSZGZOIPG-QFIPXVFZSA-N	464.415	4.135	30	40	JIEB	
N#Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c1	2621543	KGUZWTKMPMGGGG-UHFFFAOYSA-N	456.321	4.374	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)c1	8818476	JERARBCQPQFJNH-JFLMPSFJSA-N	471.542	4.199	30	40	JIEB	
Cc1ccccc1OCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1	9042023	OGJMTCWSLGDCKV-IUKMQXEJSA-N	490.556	4.029	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1	9042628	SUTQBAHWJUJGRC-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	9630813	CNZKONJWOIMTJJ-UHFFFAOYSA-N	495.649	4.238	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	12813730	VVQRUPQUNDQLKV-UHFFFAOYSA-N	499.612	4.069	30	40	JIEB	
C=CCn1c(SCC(=O)NCCOc2ccc(OCC)cc2)nnc1-c1ccc(Cl)cc1	12847523	ZPBWHQMFLGLKJH-UHFFFAOYSA-N	472.998	4.471	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1	13739340	AXJZLFCZLWDWBP-UHFFFAOYSA-N	460.559	4.040	30	40	JIEB	
COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1	14605599	JDVBCWCWDJSZAF-AREMUKBSSA-N	463.578	4.074	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1cccs1	14606532	HWQTVFGFCZEEEV-XMMPIXPASA-N	451.592	4.223	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1	16733144	VQOOHECOFXRQNW-QHCPKHFHSA-N	461.493	4.256	30	40	JIEB	
C/N=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N(C)C)cc3)cc2)cc1)N(C)C	17722358	JHEQNWBPSSIVPP-XDHTVYJESA-N	484.604	4.067	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1OC	20219850	ORTAJOREAAMYKF-HSZRJFAPSA-N	478.545	4.370	30	40	JIEB	
N#CCn1c(CN2CCN(Cc3cccc4ccccc34)CC2)nc2sc3c(c2c1=O)CCCC3	22804241	IQGYXLLDXMFWLI-UHFFFAOYSA-N	483.641	4.331	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	24148021	UKGRGXCASIVGLW-AREMUKBSSA-N	488.584	4.242	30	40	JIEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCc4ccccc4)o3)cc2)CC1	36627814	VSZNQIZFPSCHFF-UHFFFAOYSA-N	450.564	4.288	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102490158	JBCZCCGXTYAHBX-SBXHHDGASA-N	474.513	4.125	30	40	JIEB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCOCC1)C2	102924237	ZCAUOVGMFSRWCT-IDXFPDFASA-N	476.678	4.349	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1CC=C	408776229	XEESEKKSNOZCLD-CPNJWEJPSA-N	479.330	4.164	30	40	JIEB	
CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(N4CCOCC4)cc3)N(CC)C1=O)OCO2	409105277	MBUNTQRIKSICHU-YZWRYSEFSA-N	481.574	4.275	30	40	JIEB	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	409129853	KYRSGXLLBHKKRJ-UHFFFAOYSA-N	457.486	4.302	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)O[C@H](C)CC)C1=O	409217676	RKMASWOIJAZRFN-HMHNVIDESA-N	454.342	4.392	30	40	JIEB	
NC(=O)COc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O	409275345	IPIMQLAQKVHKQJ-UHFFFAOYSA-N	472.888	4.209	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	409359698	XKUPXNQHTCJVDK-UHFFFAOYSA-N	493.486	4.283	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC	2398339	OOHMBDMNUPIBPH-NRFANRHFSA-N	483.528	4.371	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	9259551	JBUBWLHISWZKEY-MHWRWJLKSA-N	459.285	4.071	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	9331264	KQCVUMIUVRSSJS-HXPMCKFVSA-N	463.471	4.158	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc1	9339614	TYEVOIJHLLYPOE-ZHHPLPSFSA-N	478.545	4.214	30	40	JIEB	
N#Cc1ccc(COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)cc1	9402857	PYBIYPWMXFFVJZ-XMMPIXPASA-N	464.518	4.119	30	40	JIEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@H](C)O[C@@H](C)C1	9662047	GONXLDSOLVIFKO-PMACEKPBSA-N	478.618	4.438	30	40	JIEB	
CCOc1cc(/C=N/NC(=S)NC)cc(Br)c1OCCOc1ccc(C)c(C)c1	13893679	KDSRMILKVUNGTQ-ZMOGYAJESA-N	480.428	4.350	30	40	JIEB	
C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	16741926	COPFXTDBAAQACI-SANMLTNESA-N	488.584	4.242	30	40	JIEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1	16953476	UFQXSKLSNSIOLV-QFIPXVFZSA-N	462.506	4.002	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	20437625	DZOOTESFOVSBFK-VWLOTQADSA-N	496.604	4.498	30	40	JIEB	
COC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1	20575897	YXKLWSFYZUJWSM-UNOMPAQXSA-N	472.519	4.160	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	32508126	FAWDXHUWIPHILA-SJPQPCSQSA-N	492.622	4.110	30	40	JIEB	
CC(C)N(C(=O)/C=C/c1ccccc1C#N)C1CCN(C(=O)/C=C/c2ccccc2C#N)CC1	58209411	JJENMRUXTDWRNN-PHEQNACWSA-N	452.558	4.385	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1	102491820	DDZAVKMNCRHCLJ-ZHHPLPSFSA-N	457.482	4.498	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)s1	225587527	QPNSMAXDAHMHLO-UHFFFAOYSA-N	474.633	4.343	30	40	JIEB	
COc1ccc(C(=O)Oc2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2OC)cc1	408898500	WJKACOUFLCRCKG-YDZHTSKRSA-N	466.406	4.185	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)NC1=S	408902874	MTMUWZFSWZIEAT-XNTDXEJSSA-N	491.794	4.494	30	40	JIEB	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)o2)c1	409216388	KSYQDKURFVLVDX-WGOQTCKBSA-N	469.505	4.042	30	40	JIEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1cccc([N+](=O)[O-])c1	409405643	IHCCNHUQHHAJGX-BYIOMEFUSA-N	454.486	4.047	30	40	JIEB	
CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(C#Cc3cnn4cc(-c5ccccc5)cnc34)n2)C1	2037843498	DUIOYBXFCVTNHY-RUZDIDTESA-N	481.556	4.500	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1	1445531	SNWYIMYRWGDBPD-FQEVSTJZSA-N	483.362	4.412	30	40	JIEB	
C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O	2384395	XTKKJTUSKBBCPV-UHFFFAOYSA-N	489.549	4.359	30	40	JIEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1	3294002	IBGGDFIGBWYWIA-UHFFFAOYSA-N	475.460	4.308	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1	9011801	TYDFOFGOROVGPJ-JOCHJYFZSA-N	475.432	4.475	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(CC)CC)ccc1O	9413123	TYHLPZFMKHTQQI-NPJIAGGLSA-N	496.604	4.342	30	40	JIEB	
C=CCn1c(SCC(=O)N(CCOC)Cc2ccccc2)nc2cc(Cl)ccc2c1=O	12765150	REFRYDXPSXQAOT-UHFFFAOYSA-N	457.983	4.003	30	40	JIEB	
Cc1ccccc1NC(=O)Cc1csc(N/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)n1	16958325	RPLXSTBXRCHYRF-ZDLGFXPLSA-N	494.558	4.128	30	40	JIEB	
C=CCNC(=O)[C@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1	16981459	MQPKCTMILRWQFQ-INIZCTEOSA-N	457.596	4.087	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)C(C)(C)c2ccccc21	18090581	YCARWJHVJIGQKZ-BTPYHSDNSA-N	494.588	4.140	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(C)C)cc2)cc1OC	18198976	CMNCIQFMVBICNW-HOYKHHGWSA-N	459.550	4.417	30	40	JIEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	20309925	ZUQVDFZMHJZIHA-HXUWFJFHSA-N	463.361	4.456	30	40	JIEB	
C[C@@H](C/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F	68572463	HGSDUSCXQFLBKU-VKHMYHEASA-N	466.169	4.113	30	40	JIEB	
CN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N/c1ccc(C(=O)O)cc1	100937264	FJXYFINABZBFIN-CYEOZNNUSA-N	461.293	4.110	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2OC)cc1C	102510691	KBTHVVAYYTXUEJ-IUKMQXEJSA-N	496.604	4.174	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1	102715079	NKVWPJQIXXWKHP-ZHHPLPSFSA-N	478.501	4.415	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	102872080	AQWWMWXXXLUFPR-HOGKFDNTSA-N	490.468	4.381	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O	252679476	NAEFEKWELWZJIA-UDCUSHSJSA-N	485.621	4.286	30	40	JIEB	
COc1cc(Br)cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)c1O	408811967	MCQRPNHPKROLDS-RZNTYIFUSA-N	483.727	4.407	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OCC)c1O	409021510	KSMIZMVXRMALQN-HMMYKYKNSA-N	450.560	4.473	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c([N+](=O)[O-])c1	409361869	RDKKIGSFIPANPC-UHFFFAOYSA-N	468.828	4.264	30	40	JIEB	
C=CCO[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCC=C)[C@@H](OCC=C)[C@H]1O	4100835	YOJSECIIMJKBIT-TYXMGCQZSA-N	480.601	4.245	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccco2)cc1Cl	9008430	KTRQNYPJHHURJC-MRJHHRETSA-N	460.958	4.485	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)o1	9065279	PLORDVDUKQJSJL-MOBKVPTQSA-N	466.534	4.496	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	9360099	SVAOBEAECKMDJV-SANMLTNESA-N	485.584	4.499	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9462971	CQWGNHIIKWHVHA-NRFANRHFSA-N	461.430	4.239	30	40	JIEB	
N#CCCN(C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1ccccc1F	12641181	IYXHVRANPMVJIW-UHFFFAOYSA-N	464.570	4.436	30	40	JIEB	
COc1ccc(-c2nc(C)c(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)s2)cc1OC	12995387	IDPGTRLDXISJOT-FQEVSTJZSA-N	480.565	4.298	30	40	JIEB	
COc1cc(N/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc(OC)c1	20132776	NGASBPFOXGKYMF-BUVRLJJBSA-N	464.543	4.498	30	40	JIEB	
C=CCn1c(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)OCC	36644170	SMYMDPPHNONLSX-UHFFFAOYSA-N	492.601	4.282	30	40	JIEB	
N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55414554	UTDOJRSRMAYYBS-DEOSSOPVSA-N	477.568	4.303	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(C(C)C)cc1	96306039	UWBZQSGNMANWRI-OFNKIYASSA-N	487.585	4.275	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101317107	XPPCGEPGWJYBEM-AXFWCQQBSA-N	456.633	4.046	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc3c(c2)OCO3)cc1	102368921	DBIRNBOFVDNYTB-AYWGPLOBSA-N	458.470	4.224	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	102895248	ZQOIYMFUBKRUDB-YJBPAFNHSA-N	487.556	4.117	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	102933181	XYDVECJAAGFXGT-KXCNXCNDSA-N	491.632	4.230	30	40	JIEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O	408800191	NOINHLIMJLGMNB-HAVVHWLPSA-N	454.482	4.497	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409213423	UUYDVBWOOZUPMI-HLNFITAXSA-N	499.427	4.489	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1	409319103	AGFWFPXRTNXISB-KGLIPLIRSA-N	472.339	4.407	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(OC)c1O	409357537	ITKBYSAELXXIPM-NDENLUEZSA-N	452.532	4.421	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(N)=O)c2ccccc12	1531226785	BKTXQFLPXWQFNE-UVHMKAGCSA-N	494.393	4.132	30	40	JIEB	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)n2N)cc1	3531206	NGYGWZOOYUJULE-UHFFFAOYSA-N	452.559	4.134	30	40	JIEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc4ccccc4c3)C2)cc1	4258868	JZFSWAGAVBTXAA-NBGIEHNGSA-N	488.547	4.385	30	40	JIEB	biogenic,in-vitro
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1	8837456	ORGYBXALYVPUTL-JBCNATCCSA-N	475.372	4.137	30	40	JIEB	
COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1Cl	8882140	PIVYMNCPWPJKLO-SFQUDFHCSA-N	497.956	4.420	30	40	JIEB	
CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	10220677	AUADRBPJACVNML-UHFFFAOYSA-N	478.555	4.348	30	40	JIEB	
C=CCNc1nc(C(=O)OCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cs1	15151353	YWWYQPAGAHLGES-JOCHJYFZSA-N	476.558	4.284	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1	101313489	GWWANMGZNUGSHA-NPJIAGGLSA-N	478.589	4.414	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1	102932084	OYGYNHIBPDZDHU-YDJIHCHBSA-N	457.368	4.131	30	40	JIEB	
C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@H]21	205302770	IGDWUWXIYTUDBF-QHWMMSMNSA-N	452.510	4.278	30	40	JIEB	
C=CCc1cc(/C=N\c2ccc(I)cc2)cc(OC)c1OCC(=O)O	408852216	DNMFHFVTGFDOPT-NHDPSOOVSA-N	451.260	4.242	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)ccc1OCC(=O)O	408933413	JKVRIUBRWSGAJG-PSYZWBJOSA-N	470.547	4.189	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O	409137101	TYFDKRFCMCVAAZ-LICLKQGHSA-N	461.287	4.255	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(Cl)c1	409322606	JZEOCAXFXTXKHE-UHFFFAOYSA-N	492.757	4.199	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1Cl	409345600	MHIPVEBULIUMIM-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1	1531303410	JTGVPJITXZNZPN-FYHAJLKWSA-N	469.383	4.391	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl	2806082	JYOQBPHZMZXAHI-LJOBPSPCSA-N	496.000	4.388	30	40	JIEB	
CCc1c(C#N)c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2c1C(=O)CC(C)(C)C2	3646242	WXGAEVWBOUAZPT-UHFFFAOYSA-N	493.629	4.365	30	40	JIEB	
C=CCO[C@@H]1[C@@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	4100807	FCFCHTVNSSOGKC-BOLSOZLHSA-N	490.596	4.049	30	40	JIEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1	6473870	PURPMGIJFREPSA-PCLIKHOPSA-N	486.492	4.066	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C	8740607	UQOAMKTVPBYKGG-LJQANCHMSA-N	478.526	4.338	30	40	JIEB	
C[C@@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9378854	COVCRNIFGYANBT-SJORKVTESA-N	466.607	4.237	30	40	JIEB	
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccnc1	21722563	CFCCCMPBURZMOA-HHHXNRCGSA-N	470.529	4.278	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	35880397	JTAFWDPDRLEFDA-FQQGMQMYSA-N	468.594	4.099	30	40	JIEB	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1	43760888	IUGRRACPSNBQRS-FPDMQFDYSA-N	493.556	4.360	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(Br)cc1	59139857	PCKSLOAUPPIALJ-UHFFFAOYSA-N	485.403	4.355	30	40	JIEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c1	59418477	SQABRKXZYWGHIQ-RNHBDSLOSA-N	495.000	4.017	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C	102377682	NFSQPANWEBXJSR-SBXHHDGASA-N	499.007	4.190	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(F)cc1	102574141	RKMXHCKHXNINTG-JBCNATCCSA-N	493.362	4.277	30	40	JIEB	
CCOc1c(I)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC	107764763	OKHCBVBWKOLPGM-FBHDLOMBSA-N	488.709	4.341	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)NC1=S	408902907	NMAXYOLFBJYFPP-MHWRWJLKSA-N	491.794	4.494	30	40	JIEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1	408961745	DSJFKRAYOGDGEA-RJYUMJHYSA-N	487.537	4.053	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Br	409285418	UDYVZIPFVBZEBJ-UHFFFAOYSA-N	495.171	4.383	30	40	JIEB	
COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409286135	XXZWEOKNAZQZFK-UHFFFAOYSA-N	459.300	4.256	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409346404	KICBAGOOHIAGMC-HNNXBMFYSA-N	455.971	4.339	30	40	JIEB	
COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc1	1547138110	SOSIAPSNEKANNA-QMFLXTPQSA-N	484.460	4.302	30	40	JIEB	
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N(CCC#N)c2ccccc2)C1=O	8819355	ADWJTWDVIFITGO-SILNSSARSA-N	451.573	4.233	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(O)c2)cc1	9311872	ULTCYYNIRQBUTR-SANMLTNESA-N	486.568	4.420	30	40	JIEB	
O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9438480	KTXGGSDCCYDKLG-UHFFFAOYSA-N	498.388	4.040	30	40	JIEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556868	WQSFJFNTNXVGNM-MUUNZHRXSA-N	492.572	4.001	30	40	JIEB	
Oc1c(I)cc(I)cc1/C=N/c1ccc(F)cc1	12428967	APYZWFOHUIPZDS-REZTVBANSA-N	467.019	4.491	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O)Nc1ccccc1	17995382	IBVOHOWGGFKBEP-ZPKJPUMHSA-N	465.556	4.036	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1	20327427	HXFJNRIQRZSJCE-AVRWGWEMSA-N	478.589	4.329	30	40	JIEB	
COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(Br)c1OC	59474905	NDGROIXYGANAMQ-OPEKNORGSA-N	465.303	4.348	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1	96101669	NSIDLOVOSFPURQ-XMMPIXPASA-N	473.529	4.125	30	40	JIEB	
CN(/N=C\c1cccc([N+](=O)[O-])c1)C(c1cccc([N+](=O)[O-])c1)N(C)/N=C/c1cccc([N+](=O)[O-])c1	100375076	RJGNNUPFTXYNBR-QTCLYGBFSA-N	491.464	4.342	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101317076	VXMDDTOKZYCREY-ICAWXIASSA-N	477.051	4.309	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C	102175330	MVPSTNDPPXDKRO-AYWGPLOBSA-N	454.542	4.152	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(CC)CC)cc1	102502057	WDAVABWDBGKCDT-JBCNATCCSA-N	471.623	4.312	30	40	JIEB	
O=C1N/C(=N\N=C2/S[C@@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)CS1	102844997	VRWKFAKEXHDRDD-HMWBEYIWSA-N	482.587	4.001	30	40	JIEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1	226083002	QNNUBIUBQIRBSZ-UHFFFAOYSA-N	481.961	4.175	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533522	MQOLTHRQNSEHNK-LFFMNWKISA-N	496.648	4.453	30	40	JIEB	biogenic
C=CCOc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1	408629406	APDXWJIQAGSJKZ-UHFFFAOYSA-N	452.532	4.094	30	40	JIEB	
Cc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1ccccc1Br	408995745	DMUKVAIUWMYAST-BRJLIKDPSA-N	473.350	4.068	30	40	JIEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O	409067294	OUWOHWOFHJWJCX-UHFFFAOYSA-N	467.562	4.474	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC	409165197	UQBFANOZSKEBSK-UNOMPAQXSA-N	456.907	4.036	30	40	JIEB	
C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409291607	DFXAFVLLHXWKPI-UHFFFAOYSA-N	477.702	4.476	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409403266	HJJWSBLDEFCZGE-QGZVFWFLSA-N	486.484	4.184	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC	876751	CXYUSFDGONCGMA-QHCPKHFHSA-N	478.545	4.328	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc(F)c1	1460108	FRDQZEAIGHKVGA-XFEVJDRUSA-N	463.505	4.182	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	6499004	MKAQNCQFDNJLCO-NRFANRHFSA-N	451.862	4.483	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1C	6499153	BMWYNCOHPXWDCL-NRFANRHFSA-N	464.474	4.100	30	40	JIEB	
C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(Cl)cc1	8935996	FIEFYHMESUHTIM-FQEVSTJZSA-N	454.983	4.477	30	40	JIEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9046712	UXLHBSPTFWFNAM-IUKMQXEJSA-N	474.557	4.310	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1	9069089	WYLBRJIPJLHMSF-MOBKVPTQSA-N	454.954	4.278	30	40	JIEB	
C=CCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	12794995	VGZROCRQWHSUMP-UHFFFAOYSA-N	462.980	4.465	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21	100759393	FUBSUTQBTFQBSL-NHXZPHRGSA-N	480.693	4.408	30	40	JIEB	biogenic
C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc1	408634209	SCGZZFRURIDDDA-MTJSOVHGSA-N	465.531	4.212	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	409129824	MJPOHVNFTPHUMM-NRFANRHFSA-N	469.921	4.392	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409341748	BWRGNHMAZUKGFX-KRWDZBQOSA-N	450.564	4.247	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409342306	BDVJJPSALMPBSA-INIZCTEOSA-N	469.998	4.017	30	40	JIEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	409350041	SJQSPBQVDRTCCD-UHFFFAOYSA-N	489.941	4.344	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C=C(NNS(=O)(=O)c3c(Cl)cc(C)cc3Cl)C2)cc1	849601	DALFQLYDUARRPS-AWEZNQCLSA-N	455.363	4.124	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N	2246135	ZFIVSKXRZLZXIS-BKUYFWCQSA-N	478.643	4.203	30	40	JIEB	
Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccn3)C3=C2C(=O)CC(C)(C)C3)c1	9015956	NEAPSHPMPZTCFH-DEOSSOPVSA-N	471.479	4.107	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)cc1OC	9019543	DCOFREONXSRCOB-WKIKZPBSSA-N	467.551	4.148	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	9436874	WJUXWMWGYRBECW-HOGKFDNTSA-N	459.454	4.028	30	40	JIEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCc5ccccc5C4)o3)cc2)C1	12421279	BPFSELSGKGCFJN-SFHVURJKSA-N	462.575	4.197	30	40	JIEB	
N#Cc1ncn(CC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)n1	14143396	MSHCAHYADMFGFW-UHFFFAOYSA-N	466.217	4.362	30	40	JIEB	
CCCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20196465	HWNYGCVOVFSSLO-YDZHTSKRSA-N	484.334	4.230	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC	20264574	UFYMYKLWLKGXRC-HSZRJFAPSA-N	470.541	4.153	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC	22256639	UXWNOKMJPIFYPK-UHFFFAOYSA-N	454.335	4.429	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1	101287144	SEOKYKINXWHSQU-IUKMQXEJSA-N	494.588	4.032	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(O)cc1	102169079	FFFLMZQJAZLCAZ-NXLSWJSLSA-N	466.578	4.109	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	102504612	GXICRFNCZUNDHG-AYWGPLOBSA-N	470.566	4.231	30	40	JIEB	
C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	408571098	NMWRSOUPKOFLMK-DWSPACKXSA-N	488.931	4.359	30	40	JIEB	
C=CCn1c(C)c(/C=N/NS(=O)(=O)c2ccc(I)cc2)c2ccccc21	408815204	URSVGFZPRRIPHG-FYJGNVAPSA-N	479.343	4.053	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(C)cc1	409130062	LTGTTWCZGOFROY-UDWIEESQSA-N	453.516	4.432	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(C)(C)C	409356842	GXFFPKDZGWPVIC-UHFFFAOYSA-N	460.328	4.180	30	40	JIEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(Cl)cc3)c2c1=O	630223	PPVVQGGMQMVODB-INIZCTEOSA-N	476.023	4.352	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccccc1F	4767573	KBIQBJRBQVMMRJ-XFEAKLGESA-N	463.505	4.182	30	40	JIEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)ccc1OC	14400457	ADSXPANXLQOYBI-UHFFFAOYSA-N	452.532	4.485	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1	15934788	YBZSPYNGANYAPU-QMHKHESXSA-N	461.493	4.014	30	40	JIEB	
C=CCOc1ccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1	15972803	ULOGYMUBBHBWSC-RBJSKKJNSA-N	484.508	4.350	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(Cl)ccc2O)cc1OC	18197750	OVAQTVNTADRHIT-YUNKPMOVSA-N	467.909	4.450	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc4ccccc34)ccc2O1	24147168	ORKVGVFIWNFYDK-PPHZAIPVSA-N	498.579	4.074	30	40	JIEB	
COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1	33383204	RAZHPVWYAJMVFA-MTJSOVHGSA-N	491.525	4.391	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccc(OC(F)(F)Cl)cc1	100107844	PBPGJTZRLOGRLT-OEBSBLQASA-N	483.880	4.143	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1Br	100193016	VPDACYLZYUSRFT-VFOOBRQFSA-N	477.340	4.338	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(F)cc2)nc1C	102695563	VXSIXKSSMFUALI-IBOXJLQUSA-N	472.519	4.455	30	40	JIEB	
CC[C@@H](C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	118917843	QTVVDEMXBHHAHC-OUAZBIFISA-N	474.638	4.015	30	40	JIEB	
N#Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F	408563019	HRAKMZDNNLXDKW-GOSISDBHSA-N	489.347	4.095	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N(c2ccccc2)C1=S	408729657	HOXUUWCIUMORAV-HMMYKYKNSA-N	458.495	4.375	30	40	JIEB	
C#CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC	408796201	NLDKXRWPVPYBLA-NRFANRHFSA-N	463.917	4.492	30	40	JIEB	
Cn1c(=O)n(C)c2cc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)ccc21	408862119	FNCHFALQSJZURP-LQKURTRISA-N	458.587	4.498	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O	409283702	SNSIOUFLEDJWJO-UHFFFAOYSA-N	481.144	4.216	30	40	JIEB	
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1NC(=O)c1ccccc1	409295806	RNNHKPXDGMCLKO-UHFFFAOYSA-N	478.350	4.152	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)cc1	409319105	AGFWFPXRTNXISB-ZIAGYGMSSA-N	472.339	4.407	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C	409342375	BRFMYFHLLWLYCX-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(C)C	409361095	PZGBGRSINQIZTJ-UHFFFAOYSA-N	467.570	4.387	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1	1531238689	PFJCIDRMXOVEIK-SSDVNMTOSA-N	475.299	4.006	30	40	JIEB	
Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2ccc(C(=O)N3CCO[C@@H](c4ccccc4)[C@H]3CO)cc21	1772820541	BFUYKHPXWBXKQQ-SXOMAYOGSA-N	491.551	4.168	30	40	JIEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2302942	IQVPITOSAHMAOX-HXUWFJFHSA-N	462.985	4.133	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc([N+](=O)[O-])c1	8837339	HYVJMHLAXFVRMC-HOGKFDNTSA-N	493.516	4.113	30	40	JIEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1nc(-c2ccc([C@H](C)NC(C)=O)cc2)cs1	12049658	KESXICAZLXEOTO-HNNXBMFYSA-N	464.547	4.295	30	40	JIEB	
C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccc(Cl)cc1	12765051	FSYYQSZKDGQQDP-UHFFFAOYSA-N	490.073	4.028	30	40	JIEB	
COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1	14605598	JDVBCWCWDJSZAF-SANMLTNESA-N	463.578	4.074	30	40	JIEB	
COc1cc(/C=C/C(=O)c2cccc(S(=O)(=O)NC3CCCCCC3)c2)cc(OC)c1O	16385326	HAFIRKFXSZZNMD-OUKQBFOZSA-N	459.564	4.307	30	40	JIEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21	17083396	BRKOPGGZEMCIPB-LJQANCHMSA-N	465.141	4.205	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1	18167883	UDCHFJMGKIWKGD-BXKMTCNYSA-N	483.586	4.404	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1	20290847	ZQOFGWCXRPEOKY-IQGLISFBSA-N	478.589	4.329	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33613734	CMFPWPGCAXLVOA-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1	59566470	BYYCDBFXZDDWCT-MSIOFZDNSA-N	458.474	4.060	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1	102491828	DDZAVKMNCRHCLJ-AYWGPLOBSA-N	457.482	4.498	30	40	JIEB	
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	408563503	AQAVSDFHIFWDJS-RVUATISTSA-N	480.524	4.192	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1Cl	409085458	OMWPRIZNXBVJFQ-PTNGSMBKSA-N	468.358	4.353	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2ccccc2c1	409345546	JLLVOCCQILZDRR-UHFFFAOYSA-N	475.549	4.417	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC	409353719	QEZOKIUJBRCUOI-UHFFFAOYSA-N	479.606	4.004	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OC	8845543	WKNMJEZUUFXUSO-RUZDIDTESA-N	463.534	4.328	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	8920876	GLOHJNVZCWEPLR-SBXHHDGASA-N	484.568	4.387	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccncc1	9606504	MMOGRMIMAQLBGJ-HSZRJFAPSA-N	479.606	4.293	30	40	JIEB	
CC(=O)O[C@H](C(=O)/N=C(/NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1)c1ccccc1	9971342	NXUFLJRGOXPOER-DEOSSOPVSA-N	484.560	4.006	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc(C)cs1	14134156	INQZSCQQHUABPV-UHFFFAOYSA-N	497.433	4.197	30	40	JIEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cn(CC)c4ccc(OC)cc24)C3=O)CC1	32501345	UHORMJWUKYNIEJ-QFEZKATASA-N	461.562	4.129	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)NC[C@@H]1CCCO1	59474845	RYRFUMGQIHTMCT-CBVHTYNASA-N	456.549	4.342	30	40	JIEB	
O=S1(=O)OC(F)(F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97949999	HLGKYXFEAWERAS-LURJTMIESA-N	480.120	4.344	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102374216	FRBBABAALYNJDP-ZHHPLPSFSA-N	463.509	4.321	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1	102507622	KNYKPSDVVZVRKG-MRJHHRETSA-N	487.394	4.221	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102644686	YQRFPZVZANRWGY-IIHDFJPDSA-N	495.572	4.266	30	40	JIEB	
C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1	107812404	BRJJGMXETJJENM-MDWZMJQESA-N	498.008	4.187	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccn1	170181706	MXWQAEFKFRDXCA-LJQANCHMSA-N	459.340	4.238	30	40	JIEB	
C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1	224016831	UOQQBWUQLNZFCF-UHFFFAOYSA-N	485.374	4.463	30	40	JIEB	
C/C(=C\C(=O)C(F)(F)F)OC(O/C(C)=C/C(=O)C(F)(F)F)O/C(C)=C/C(=O)C(F)(F)F	299888804	YGSYSOLCGWJNAS-OTWDQPKHSA-N	472.256	4.425	30	40	JIEB	
CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1	408778394	FMWRSJIUPWZQEO-DHRITJCHSA-N	453.882	4.115	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc1OC	408939713	UBPIHARMDHGXBQ-CENQWQLUSA-N	484.574	4.278	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O	409051982	PFYHVGKLHLYWDU-MOSHPQCFSA-N	467.543	4.182	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1O	409211963	PKFFZTYTVMGQFT-OBHXIIETSA-N	460.337	4.095	30	40	JIEB	
COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)c(OC)c1	662056	QMIJUVXOBAGVLZ-UHFFFAOYSA-N	465.531	4.385	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12	1107999	OGFYQJSZONMTGQ-ZKKFKWFVSA-N	458.311	4.199	30	40	JIEB	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	2190867	UQMVTHCNMGSTEE-HJPURHCSSA-N	469.559	4.014	30	40	JIEB	
COc1ccc(Cn2c(NS(=O)(=O)c3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1	2313264	RQJGZLBGLIHSLH-UHFFFAOYSA-N	469.526	4.314	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	8858346	NAGPUKWZJOFKFT-DEOSSOPVSA-N	499.007	4.429	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)nnc1-c1cccs1	8868620	WYYXCCOIHWYXQZ-UHFFFAOYSA-N	472.636	4.441	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9272240	LHYVDMYMHNPCLS-QFIPXVFZSA-N	468.506	4.163	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1	9730454	MKDVQWXUFNCRSK-UHFFFAOYSA-N	489.553	4.331	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)C(O)(c3ccccc3)c3ccccc3)c2C#N)C1	9908610	GLZVKFSNZLCVAY-QGZVFWFLSA-N	460.555	4.162	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nnc1-c1ccoc1C	13163326	CZNPZHPAPCKSQE-KRWDZBQOSA-N	468.583	4.066	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(F)cc2)cc1OC	13425482	MARPPHJMQCSZOH-JOCHJYFZSA-N	471.481	4.066	30	40	JIEB	
COc1cc(-c2nc3n(n2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC	17242708	CNGFJPRTFZOCJZ-NRFANRHFSA-N	461.522	4.024	30	40	JIEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nnc(SC(C)C)s1	20831274	HKBRJNKUYISILY-UHFFFAOYSA-N	462.626	4.126	30	40	JIEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)c2ccccc21	97946483	KBMWSXYDNPORSB-DQRAZIAOSA-N	474.586	4.062	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccncc3)cc2)c1	102725512	IDBLKWCCOFEDLY-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	104114646	ARKYJYCAOOICCC-JBCNATCCSA-N	458.426	4.228	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)s1	223231960	DVZQFDGVDIQOQF-UHFFFAOYSA-N	478.596	4.098	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1C	408930372	WDSVEDKKMVMQEP-DEVVXDGISA-N	491.363	4.267	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1	409007070	MTJOTCBTVJLUCW-ZMOGYAJESA-N	479.449	4.284	30	40	JIEB	
Fc1cnc(Cl)nc1Oc1ccc2ccccc2c1/C=N\Nc1ncc(F)c(N2CCOCC2)n1	409063151	HSWBHWKKWFNPDC-KYMQWJLESA-N	497.893	4.426	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409346257	LVNQABKOMRRROR-JOCHJYFZSA-N	479.606	4.331	30	40	JIEB	
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1	2249839	TXTARDRSXMEWIZ-AMVVHIIESA-N	456.456	4.257	30	40	JIEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1C	8837184	PDZOWIUXEKPJKS-NRFANRHFSA-N	479.920	4.245	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1	9014343	GIUWHEBCPKBDFL-HSZRJFAPSA-N	451.567	4.181	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)oc12	9046740	BZBUSNDPOHCMIX-JBCNATCCSA-N	468.937	4.468	30	40	JIEB	
CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(C#N)c3)c2)cc1	9613132	MJSCKGMYQVXAOW-UHFFFAOYSA-N	451.504	4.019	30	40	JIEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1	12421078	LXGCXIHZAVPLFA-UHFFFAOYSA-N	466.563	4.051	30	40	JIEB	
COC[C@@H](C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc2c1=O	13101798	VXBUYIFJKRGHJL-CQSZACIVSA-N	468.604	4.147	30	40	JIEB	
CCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2ccccc2SC)cc(C#N)c1=O	13134891	XHJLAEKFSYGKJP-UHFFFAOYSA-N	479.533	4.239	30	40	JIEB	
Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccc(Cl)cc3)nc2C#N)CC1	21799594	DEFIKGNLZONMQD-DHZHZOJOSA-N	462.937	4.406	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2	33689548	JPGKHNFVOGUHIK-UHFFFAOYSA-N	472.541	4.414	30	40	JIEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br	59105847	YFLFFHGRSFMQMJ-CXUHLZMHSA-N	465.300	4.032	30	40	JIEB	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)C1	100004979	UOVCCQGNGCXMOX-HXUWFJFHSA-N	457.479	4.183	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(O)cc3)cc2)c1	102717934	ODYSZAWBLJJJOP-CJJGVWJISA-N	486.568	4.263	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	102861643	ALBXSIRPHISGIG-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OC	102868225	ALNDMSZYUNXJQA-NPJIAGGLSA-N	487.508	4.097	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	102931239	YYYJDWFBTIWYGN-AYWGPLOBSA-N	482.533	4.396	30	40	JIEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408759247	AMRFOKCMUQWSSD-MOSHPQCFSA-N	481.511	4.254	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC	408898387	LWOHIIZTFDORKS-HKWRFOASSA-N	450.491	4.105	30	40	JIEB	
COC(=O)[C@@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409307293	RXMMJMOUHUALAA-CQSZACIVSA-N	481.350	4.347	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(C[C@H]2CCCO2)c1C	9257479	CMHHESGCJPKFKN-LJQANCHMSA-N	456.616	4.292	30	40	JIEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)sc2C(=O)OCC)cs1	9284006	YYSLJTRIBYVALM-UHFFFAOYSA-N	471.560	4.442	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1	9362773	FKNYVYAGIDLYCN-QFIPXVFZSA-N	457.442	4.336	30	40	JIEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556934	YTQGGGNUOYKTIY-AREMUKBSSA-N	482.964	4.256	30	40	JIEB	
CN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1cccc(Cl)c1Cl	12417021	BPIOMJFFJIOXQB-HOEZRSETSA-N	453.307	4.492	30	40	JIEB	
CC[C@H](OC(=O)[C@@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	12418429	OEVAXQLYFUYSEB-UXHICEINSA-N	499.658	4.311	30	40	JIEB	biogenic
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O	13600885	DNVCDISBWNYLCX-SXGWCWSVSA-N	461.301	4.229	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837060	XYTUNWBFOBQYPU-VOIUYBSRSA-N	456.498	4.192	30	40	JIEB	
COc1ccc2nccc(/C=C3\[C@@H](O/C(O)=N/S(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1	16951275	OFIIMZVENHMHMA-VVIXHQMUSA-N	493.585	4.306	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccccn3)c2c1	35165389	BOROPRYJFYOBIS-DEOSSOPVSA-N	498.495	4.301	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	96295718	VIYDYWNGGQJYBX-XMMPIXPASA-N	475.545	4.348	30	40	JIEB	
CN(/N=C\c1cccc([N+](=O)[O-])c1)C(c1cccc([N+](=O)[O-])c1)N(C)/N=C\c1cccc([N+](=O)[O-])c1	100375072	RJGNNUPFTXYNBR-URXAUHHJSA-N	491.464	4.342	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	102169149	FWZQSGGCGWSCJF-NXLSWJSLSA-N	495.576	4.311	30	40	JIEB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CCOCC1)C2	102924245	ZCAUOVGMFSRWCT-PYMIQOSHSA-N	476.678	4.349	30	40	JIEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cn2)c(C#N)c1-c1ccccc1	215706031	DDTYSEUQORNVAX-UHFFFAOYSA-N	454.437	4.219	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl	239173805	ORYFZRPEIWTRLT-VGXLOUMRSA-N	462.933	4.315	30	40	JIEB	
C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC	408569593	JTHOPTUHGQPPQH-LJQANCHMSA-N	476.917	4.499	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	408596746	VKIDSSAWSUWFII-QGZVFWFLSA-N	497.596	4.071	30	40	JIEB	
CCn1c(S/C(=C\c2ccccc2OCC#N)C(=O)O)nnc1-c1cc(OC)cc(OC)c1	408632779	KLDWFLZZWHZTKI-MOSHPQCFSA-N	466.519	4.102	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC#N	408981936	FBUWRWFZWIFEBW-NVNXTCNLSA-N	474.300	4.269	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)O	409310127	QTCVIYZPURVTLV-ZIAGYGMSSA-N	472.339	4.407	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1OC	409348084	OZLMPGGLESIUCG-UHFFFAOYSA-N	468.579	4.490	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12	409404139	CKVUHMHCHUVLMI-BYIOMEFUSA-N	467.481	4.468	30	40	JIEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)cc1C	1273610	WEPAIIGQAKYILR-MZJWZYIUSA-N	471.542	4.204	30	40	JIEB	
CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2259828	MIHOGCMTPQFGMR-FQEVSTJZSA-N	463.969	4.416	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1	9045062	AKMNZTXWKAHMGY-SBXHHDGASA-N	450.579	4.330	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	9272239	LHYVDMYMHNPCLS-JOCHJYFZSA-N	468.506	4.163	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)N2CCN(CC)CC2)nnc1-c1ccc(Cl)cc1Cl	12788608	KZPNAXWKYDWAOU-CQSZACIVSA-N	454.427	4.083	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc2c1CCC2	13117619	UEUOIEVKSXLAPF-UHFFFAOYSA-N	462.560	4.134	30	40	JIEB	
N#CC1(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CCCCC1	14021342	MIZDPXYMWIOBJP-UHFFFAOYSA-N	464.616	4.371	30	40	JIEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1	18246026	TWOCKINRHLWUPA-AGHKFTSRSA-N	465.531	4.457	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	19727575	FONXOOKAIPWHAR-AUKWGBGVSA-N	455.551	4.040	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3cc(OC)c(OC)c(OC)c3)c3ccccc3S2(=O)=O)cc1	32984193	PZYXNFFVRFQWGC-UHFFFAOYSA-N	481.526	4.371	30	40	JIEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1	39561061	WZPZCWCAVPOIEM-UHFFFAOYSA-N	471.728	4.126	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2nc(N3CCCCC3)sc2c1=O	44166809	INOJBVYNPYBYGW-UHFFFAOYSA-N	477.562	4.038	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	96295640	KGPRPIBMQGYMCE-XMMPIXPASA-N	475.545	4.349	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102933355	RUTNKDKVVUTEFD-MRJHHRETSA-N	480.542	4.412	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1	222347201	AEQRFIBCXXEWNK-IYXPYHOESA-N	477.358	4.415	30	40	JIEB	
CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1ccccc1C#N	408633048	VKHFUGWWXMISDA-NDENLUEZSA-N	450.520	4.434	30	40	JIEB	
N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O	408693881	ALHJHYCSVPWDQI-UDWIEESQSA-N	494.345	4.304	30	40	JIEB	
O=S(=O)(N/N=C\c1cc(Br)c(Br)o1)c1ccc2ccccc2c1	408950114	DLIQXRZGNBNIJZ-NVMNQCDNSA-N	458.131	4.270	30	40	JIEB	
N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)o1	409153110	KUIAXGVHILTSCZ-UFFVCSGVSA-N	473.466	4.222	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Br)c1	409302952	HLNZROFEHKLRPX-UHFFFAOYSA-N	476.128	4.015	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c([N+](=O)[O-])c1	1531317554	MVGBESSGASXFMQ-WSDLNYQXSA-N	459.300	4.301	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1	9339589	VLCZZVFIDAUXQA-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
CCN(CC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3	9451079	IUIPLSCQPGLLLL-UHFFFAOYSA-N	464.595	4.156	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1O	9613277	AZYPFLRHLCCMJX-YDZHTSKRSA-N	470.507	4.173	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccc(C)cc3)n2)nnc1[C@@H]1COc2ccccc2O1	9793533	XXJIZLVTPMDISJ-IBGZPJMESA-N	488.577	4.088	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	9994304	BQIJBNGRFKMJLX-VWLOTQADSA-N	496.579	4.224	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1C	13451394	GXUIJXWGDDXIFJ-HSZRJFAPSA-N	453.535	4.494	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccc(OC)c(OC)c2)cc1	13572560	BIQXRBZADFOBEN-DEOSSOPVSA-N	486.528	4.128	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20281388	WHUVGVZDBVAEED-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(C)C	20358323	CHWIVVYOELURHL-QHCPKHFHSA-N	452.551	4.012	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc4ccccc34)ccc2O1	24147160	ORKVGVFIWNFYDK-UZTOHYMASA-N	498.579	4.074	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102798377	XQMMFJOYRNIKHI-GHNGSUTGSA-N	451.460	4.076	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C	102799244	BKEBQMLOEUAVJD-WOOAAIBNSA-N	496.516	4.321	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	102928195	JYKKIIZMCYLLQK-CZNAVJSXSA-N	492.616	4.353	30	40	JIEB	
COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1	409291573	QFXHBYAGOBLSHL-CQSZACIVSA-N	472.339	4.105	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1	409406090	JKSQLRZVMSZLTR-HZVDNRATSA-N	496.317	4.077	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nc(C)nc2sc(C(=O)OCC)c(C)c12	3446602	VSBDWCXLKDYYPK-UHFFFAOYSA-N	476.605	4.469	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC	9244065	HUTKTWOUNRUKDA-NPJIAGGLSA-N	480.605	4.494	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9370878	HGNBZFCILUIYCN-QFIPXVFZSA-N	460.442	4.395	30	40	JIEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9556928	VXDDQFYUGLZIBK-QYBDOPJKSA-N	480.948	4.008	30	40	JIEB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1	9782805	MLRDLFXNLYZPLN-UHFFFAOYSA-N	457.563	4.040	30	40	JIEB	
CC1CCN(c2ccc(/C=C3/S/C(=N/c4ccc5c(c4)OCO5)NC3=O)cc2[N+](=O)[O-])CC1	9970987	AYMSKHVEUIFBJL-SRZZPIQSSA-N	466.519	4.451	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1	20150037	DNMHMOOPXPYHIQ-RUZDIDTESA-N	478.589	4.119	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1	20443378	SRXJIVNSURACHE-VWLOTQADSA-N	494.588	4.189	30	40	JIEB	
Cc1nc(CCN2C(=O)[C@H](Oc3ccc(N4CCCC4=O)cc3)[C@H]2c2ccc(C#N)cc2)cs1	40157720	ZZGICERTVPNJAV-JWQCQUIFSA-N	472.570	4.024	30	40	JIEB	
CC(C)C[C@@H](NC(=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(=O)O	118918942	ZPRGIUGLNRKULE-MGDLXOLHSA-N	474.642	4.298	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702722	PDJRHJQTIKENNT-OAQYLSRUSA-N	459.926	4.448	30	40	JIEB	
Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S1	408749803	UNZHDPHJOOWHJR-LZYBPNLTSA-N	492.307	4.021	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	408772624	PXYCDAIVNBTRNQ-PXLXIMEGSA-N	458.514	4.109	30	40	JIEB	
C#CCn1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc21	408930410	WRVACBBTYYMHSM-LTUYXDACSA-N	456.571	4.345	30	40	JIEB	
CC1=NOC(=O)/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1	409082128	RRDZBMSNSIUYEG-ZSOIEALJSA-N	456.701	4.186	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1	409154242	NCYZJMUYWSOMDU-YBFXNURJSA-N	486.933	4.366	30	40	JIEB	
COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409282514	OSSXOVXASMJOTN-UHFFFAOYSA-N	496.115	4.029	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	409290686	AIFZTQGBRJVABI-UHFFFAOYSA-N	480.278	4.445	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	409344842	LAMNNOMFKJZTTF-LJQANCHMSA-N	484.651	4.395	30	40	JIEB	
O=[N+]([O-])c1ccc(OCc2nnc(/N=C(\O)c3ccccc3I)s2)cc1	1806021	DRSCDAWSMFLEMW-UHFFFAOYSA-N	482.259	4.266	30	40	JIEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)n1	6878713	TXOLWTVWTXNZKJ-FOKLQQMPSA-N	461.313	4.211	30	40	JIEB	
COC(=O)[C@H]1CCCN1C(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789646	PMHFZUSKNHTIOA-AFVNKVQTSA-N	499.648	4.374	30	40	JIEB	biogenic
CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)cc1C#N	8920258	MTDCCAPQWNOKCT-UHFFFAOYSA-N	488.569	4.384	30	40	JIEB	
COc1cc(/C=N/c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc(Br)c1O	9140851	KTHYQYJIBBFSOP-LPYMAVHISA-N	467.385	4.397	30	40	JIEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20390990	HVWVMQLXWJHORS-SANMLTNESA-N	492.616	4.330	30	40	JIEB	
CCOC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCC(=O)c1ccc(Br)cc1	33337959	ZEOCFDXDMCHSJT-KSEXSDGBSA-N	491.729	4.015	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)ccc2OC)C1=O	409052554	UXSIDSANVGWJOC-PDGQHHTCSA-N	473.934	4.219	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	409344594	HMIMOCNHJGIDRF-RDTXWAMCSA-N	496.464	4.488	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1	8857913	UMDGWXRSDKSNFR-XMMPIXPASA-N	456.498	4.434	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9291705	PCXHCWDUOXISRW-CJAUYULYSA-N	471.557	4.438	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	9328612	GDRQTKBBTFGKDM-IUKMQXEJSA-N	496.604	4.255	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1OC	9330058	HUKRACHZKYENJW-ZSEKCTLFSA-N	478.526	4.267	30	40	JIEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1	11126838	SEQUBGJVYSPAFE-MRXNPFEDSA-N	457.621	4.092	30	40	JIEB	
CC(Cl)(Cl)C(=O)/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21	13307038	XJDBGCZTDQTIAA-KGENOOAVSA-N	460.102	4.214	30	40	JIEB	
COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1	13575631	RAVNFQDPPXHDFN-OUKQBFOZSA-N	461.470	4.329	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccs1	20219854	SMLGQIHPINVCOH-HXUWFJFHSA-N	454.548	4.423	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20262852	QQZMTZCUCRWDCU-QHCPKHFHSA-N	484.980	4.039	30	40	JIEB	
Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccc(F)cc2)n1	20636358	DKEDQWMWGBZTSF-UHFFFAOYSA-N	478.347	4.264	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl	35898304	DNXUUSKCGQMNKF-WEGSKQERSA-N	463.933	4.434	30	40	JIEB	
Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1	101650208	UKTOVICRRKFFAC-QKDOTCOFSA-N	479.343	4.190	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(F)cc1	102878543	AVKSHEGEFKLOLC-VAGBDARLSA-N	466.553	4.303	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	109031492	MCYQHQZETIRXBO-OAHLLOKOSA-N	462.019	4.150	30	40	JIEB	
CN1C[C@H](c2ccc(OCc3ccccc3C#N)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	408567211	QGMPSQHZCRKNTK-OXTYCOSGSA-N	488.931	4.313	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409278678	DQXRMNPMDJKCHR-INIZCTEOSA-N	478.505	4.175	30	40	JIEB	
C#CCOc1c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409318749	XWSHQRBNHYOVRH-UHFFFAOYSA-N	483.322	4.304	30	40	JIEB	
N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2303686	SHPOQCQOIHACPN-HSZRJFAPSA-N	480.547	4.019	30	40	JIEB	
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)c1=O	2414577	GQEBDGGOSLVHKT-WIVSVQHBSA-N	495.604	4.056	30	40	JIEB	
COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCCOc1ccc([N+](=O)[O-])cc1	4047787	PZHLEFHYZVJBJP-LFVJCYFKSA-N	466.519	4.382	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(Cl)c2)cc1	9763859	WTPAQNLSFJJYBM-OAQYLSRUSA-N	482.945	4.079	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(C)o1	13568460	IMJFSCMVBFVUPZ-NIYFSFCBSA-N	464.562	4.205	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)c2c1	15920356	KJASFXXGMASJJJ-HSZRJFAPSA-N	458.470	4.296	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC	18198565	SYXHLVMDTRNVIF-NYHFZMIOSA-N	490.560	4.165	30	40	JIEB	
C=CCn1c(SCC(=O)N(Cc2ccc(OC)cc2)C2CC2)nnc1[C@@H]1COc2ccccc2O1	19314215	ZDHPWFHCAMOPCT-QHCPKHFHSA-N	492.601	4.269	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32507362	KUMATQCAPSAUQF-XWFMMPOZSA-N	489.833	4.491	30	40	JIEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCc3ccccc3C#N)cc1)CC(O)=N2	72406443	TUDDLEJARNEFQW-FQEVSTJZSA-N	476.500	4.421	30	40	JIEB	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	100991148	LUFFATYZEHCUEV-MRXNPFEDSA-N	456.524	4.085	30	40	JIEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	101028708	TVHFCERYUOADKA-XUVXKRRUSA-N	450.878	4.029	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1	101072325	FGCXHMIXKRZQIF-NHFXJNLRSA-N	466.335	4.158	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1C	102508883	VWEHFOXYWANEJV-SBXHHDGASA-N	483.561	4.346	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C	102805997	RBFQLESLFJPRRC-HVESIFNPSA-N	470.453	4.143	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1	102892285	UUXGWDORTIGILI-SBXHHDGASA-N	457.482	4.088	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242718394	XMAQFZATAKFZKZ-WAOWUJCRSA-N	470.374	4.396	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1	408629891	JUHYPDNJJHBJPU-UHFFFAOYSA-N	462.877	4.328	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	409329422	FMZJLQMJXFIANW-NRFANRHFSA-N	455.628	4.051	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409363894	UVCJUDFXXZLUAR-CQSZACIVSA-N	499.980	4.038	30	40	JIEB	
Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	585090182	FRCWTVPUNNXLAC-BIPTWXQUSA-N	485.245	4.316	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1	1531255755	LTJUXOUXZYUBSY-WMJRALALSA-N	475.299	4.177	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2	2113607	GKIJSAUEUKSUFZ-JOCHJYFZSA-N	450.520	4.278	30	40	JIEB	
C=CCO[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCC=C)[C@H](OCC=C)[C@H]1O	4100834	YOJSECIIMJKBIT-WINAUWCFSA-N	480.601	4.245	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(OCc2ccccc2)cc1	9210431	WPIZPFJFUKFIKL-HHHXNRCGSA-N	498.579	4.176	30	40	JIEB	
COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc1	11869037	BRQALVNWARWEAH-NHDPSOOVSA-N	490.464	4.334	30	40	JIEB	biogenic
Cc1ccc(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)NS(=O)(=O)c2ccccc2C)cc1	12312120	QLRCMUKDBSDAIA-UHFFFAOYSA-N	462.980	4.071	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(O)cc3)cc2)c1	13569225	RQRLGQTWOFEPAW-SANMLTNESA-N	486.568	4.420	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	14133398	YDSJEFAWSOHJQI-UHFFFAOYSA-N	466.563	4.123	30	40	JIEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)Oc4ccccc4)CC3)nc(-c3ccco3)c2CO1	20650030	IDQZFTAMCFDFJQ-UHFFFAOYSA-N	458.518	4.386	30	40	JIEB	
Cc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1-c1ccccc1C	33787019	MMXTWSOMNIBFKE-QRPTZJCDSA-N	495.560	4.036	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1	59415068	XVZKHNJQQWAJGA-SVRUMEOESA-N	459.030	4.297	30	40	JIEB	biogenic
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303389	FNLGVDNDQHFZIS-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	101313811	QTUOXZNIUOPKMF-NKHPTUSLSA-N	499.567	4.283	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1	102897928	SUXXNKABUBPSCM-NPJIAGGLSA-N	471.509	4.131	30	40	JIEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cc2ccccc2o1	102927921	FLBARYRNDXZIOS-HOGKFDNTSA-N	455.426	4.358	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2sc(C)c(C)c2c1=O	103069403	WRLOXSVHKSBWGG-SVGFKBNWSA-N	474.652	4.003	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	222285201	YAROWSTZZMIUBT-MFDJLXAWSA-N	470.279	4.148	30	40	JIEB	
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O	224573047	YVVUANPWSBEXFL-UHFFFAOYSA-N	478.545	4.116	30	40	JIEB	
C=CC(C)(C)C(=O)Nc1c(CC=C(C)C)cc(CC=C(C)C)cc1C(=O)C[C@H]1NC(=O)[C@@H](C)NC1=O	225420904	BEZYWXRRXAWBJG-AUSIDOKSSA-N	493.648	4.431	30	40	JIEB	biogenic,in-vitro
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCc3ccccc3C#N)C2=O)cc1C	408849130	UZNLJJCHOGVSEC-OEAKJJBVSA-N	451.482	4.421	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)C(=O)NC1=S	408901461	FJUKZHRLGFNSQN-MHWRWJLKSA-N	474.941	4.270	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	409015140	YTKLOZBNKUWKGJ-LKBVRNOZSA-N	470.341	4.010	30	40	JIEB	
CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409274187	BXELZLZGVHDRDO-UHFFFAOYSA-N	465.691	4.310	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1C	409363020	UDRSBZWWUAYOMY-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2F)c([N+](=O)[O-])c1	409405893	IRZZRXMPEUDJCH-WZBLMQSHSA-N	469.856	4.107	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c([N+](=O)[O-])c1	1531318698	ROCVWKBECJOEGN-LITAXMHPSA-N	487.310	4.388	30	40	JIEB	
COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1O	6077255	ABWBPOROAZKZIP-NSYGIPOTSA-N	471.513	4.389	30	40	JIEB	
Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)C=C1)N2	8745934	IGAIUUJOVLQVFM-MHZLTWQESA-N	498.564	4.048	30	40	JIEB	
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCCC4)o3)SC2=S)cc1OC	9282088	RRHUFFCWHGEQLX-XSFVSMFZSA-N	498.630	4.388	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@]2(NC(=O)c1ccncc1)C(F)(F)F	12402213	CCUCDVFIRFBLAK-QFIPXVFZSA-N	477.870	4.456	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	18211255	XOBBLJZIFRXVKK-NWAJEPAYSA-N	457.873	4.474	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20230354	VJFSQNAPKASPRH-XMMPIXPASA-N	496.991	4.205	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20327286	RQAVDMOYMXSNOP-AFMDSPMNSA-N	490.600	4.495	30	40	JIEB	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O	31632767	SRCLCRTYINSPCP-SANMLTNESA-N	472.570	4.448	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634336	DMJMZKFQMKXWCY-PZZZIOLDSA-N	469.415	4.228	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl)c1ccccc1	32634900	QCQXLKCVUVOHMH-AGYQNBTNSA-N	474.913	4.274	30	40	JIEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N(C)Cc4ccccc4)o3)cc2)C1	36627875	TUJBNJVWHBVKCU-GOSISDBHSA-N	450.564	4.270	30	40	JIEB	
CCCCCC/C(=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(O)cc1	97995214	PLLZGVJEFLMUHV-FLFQWRMESA-N	462.641	4.304	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1	102525359	AJVNUTVYMSXDET-ONDFOOFZSA-N	478.589	4.172	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)nc1C	102715307	PRNZFAFXNSEYGN-GROYHEBESA-N	452.463	4.004	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O	102928946	BPOBECBDBALHPW-QNIVJUIWSA-N	471.509	4.346	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	408767120	VYNUMGFSKXBGOR-KHTMQFLISA-N	462.933	4.315	30	40	JIEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(C)cc1	408892380	AVVYSQNZMXSLOK-PCLIKHOPSA-N	452.532	4.234	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC	409073011	OJPWBEDKASWLLR-DEDYPNTBSA-N	478.932	4.454	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409141490	KATGMKRSHWZKQT-FCDMULRGSA-N	476.330	4.041	30	40	JIEB	
COc1cc2c3c(c1)/C(=N/c1ccc(Cl)cc1)C(=O)N3C(C)(C)C=C2CN1CCOCC1	618256299	HPXXXSVEJXVIMS-QYQHSDTDSA-N	451.954	4.324	30	40	JIEB	
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3c(Cl)cccc3Cl)CC(=O)N21	2106302	GWTHSZQIRBQCSV-PBWVZGNXSA-N	455.345	4.339	30	40	JIEB	biogenic
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1	2341105	JOIIKJITKRCOSJ-MZJWZYIUSA-N	471.542	4.204	30	40	JIEB	
C=CCn1c(SCC(=O)CC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccoc1C	3422015	XNPAYHUVNCRWIC-UHFFFAOYSA-N	476.562	4.217	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(OC)c1OC	9329001	QQDDQSLMFFXNAR-NXLSWJSLSA-N	496.604	4.255	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc1	9339615	TYEVOIJHLLYPOE-AYWGPLOBSA-N	478.545	4.214	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	9993810	QFCACHIPVCMNOD-AREMUKBSSA-N	492.616	4.393	30	40	JIEB	
Cn1ccnc1[C@](CC#N)(OC(=O)CCCOc1ccc(Br)cc1)C(F)(F)F	12736849	DOTQWQOGSNOAJY-KRWDZBQOSA-N	460.250	4.256	30	40	JIEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)c1	13654030	DHIIOPMUAICDCJ-QRVIBDJDSA-N	452.484	4.396	30	40	JIEB	
CCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(OC)cc3)C2=O)cc1	14922259	QIYFBJIQUWTEHZ-QZLJHNFXSA-N	468.579	4.188	30	40	JIEB	
COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC	16737078	AMBCHTZIKTUBAZ-GLCJEOIMSA-N	478.526	4.351	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC	20562150	WEZMTGIXTGJHGJ-ORUILCKDSA-N	485.577	4.049	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCN([C@@H](C)c2ccccc2)CC1	32385781	IMMNPDXHMZVUAF-QFIPXVFZSA-N	491.661	4.349	30	40	JIEB	
COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I	59105717	CTTHMRFGDKTVRX-OQLLNIDSSA-N	454.264	4.331	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(I)c1O	59484478	AYHCKHPFUBSWEV-FOKLQQMPSA-N	486.265	4.179	30	40	JIEB	
Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1C	101649772	ONVNGMYMHVGJJD-MBOBHEEDSA-N	493.370	4.498	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1	102648052	NBZNAZCVYQBSDD-NEMSTITPSA-N	455.510	4.380	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102931798	DWHSGPVGQLQFBW-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
C=CCOc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1	223455572	AJIQVIBFKLZWES-UHFFFAOYSA-N	458.580	4.006	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1OC	408737965	GNFGMTMKNOIEBI-GRSHGNNSSA-N	460.939	4.491	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3)o2)cc1	408868126	MMQZJBRQDAOYAQ-DHRITJCHSA-N	498.333	4.224	30	40	JIEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)C1=O	409137940	ZVOXAIGMWUOYOW-ZDLGFXPLSA-N	474.380	4.249	30	40	JIEB	
COc1cc2c(cc1C=Nn1c(-c3cc4c(OC)cccc4o3)nc3ccccc3c1=O)OCO2	409290034	QMZCFUQEUWBPKO-UHFFFAOYSA-N	469.453	4.438	30	40	JIEB	
CN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)C2=C1CCCC2=O	2116134	ZXFMZNKTHJECOM-UHFFFAOYSA-N	463.555	4.498	30	40	JIEB	
N#Cc1c(NC(=O)CN2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccccc2)sc2c1CCCC2	3327794	HWHWOPXCQBGLIH-QFIPXVFZSA-N	499.596	4.293	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	8441467	KLBGPSXXUCGIIV-GBXCKJPGSA-N	479.529	4.004	30	40	JIEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c([N+](=O)[O-])c1	8733430	HVWCYTWLAXRCJR-YDZHTSKRSA-N	487.436	4.327	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4ccccc4F)n3)c2)C[C@H](C)O1	9361009	QROUCVNDHVFNSR-HDBWEKFSSA-N	474.583	4.193	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)Nc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9380138	DYIKFHWQXJRIJE-WWQFTLRMSA-N	494.507	4.284	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	9511256	LJUBHAVDWDYVFF-JXMROGBWSA-N	459.564	4.029	30	40	JIEB	
CNc1ccccc1C(=O)/N=C(/NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1	14729811	PNSBWWGSMGMBPH-UHFFFAOYSA-N	471.565	4.066	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1OC	19943835	UHZKAJWBEKWXFW-QKKBWIMNSA-N	469.559	4.309	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C	19972619	CJPWRTRRNCLPFG-HSZRJFAPSA-N	452.551	4.018	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	24080976	LSZITLPESBZLSB-DEOSSOPVSA-N	464.562	4.098	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OC	409073332	GYWPLUCBPZRODI-UHFFFAOYSA-N	465.546	4.320	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br	409282174	OZLIVCFNOATODJ-UHFFFAOYSA-N	489.167	4.378	30	40	JIEB	
CC(C)OC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	409357045	IIBJBGOFILJZAV-SIAIGSQXSA-N	465.505	4.002	30	40	JIEB	
CCOC(=O)COc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531217751	FIBZNYLXDQSKPE-MXAYSNPKSA-N	486.366	4.281	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384022	CZKVPCNIQYFYNV-YPKLGXIKSA-N	484.556	4.342	30	40	JIEB	
O=C1C(=NNc2nc3ccccc3s2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1	1588837	QYPALPZFMBOSPX-UHFFFAOYSA-N	457.540	4.429	30	40	JIEB	
CC(C)c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)CS2)cc1	2060069	RGNAYFSDMTYMCS-ZMOGYAJESA-N	467.572	4.284	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C	2179575	NAKPTDJLVXCEHR-QGZVFWFLSA-N	491.042	4.432	30	40	JIEB	
CCOc1c(Br)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	8939639	LLKDORKOUZCPBZ-IZZDOVSWSA-N	468.369	4.003	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	9360742	MFAXUJJYDKAJMF-QHCPKHFHSA-N	469.534	4.106	30	40	JIEB	
C=CCOc1ccc(/C=C/C(=O)Nc2cc(Br)ccc2N2CCN(C)CC2)cc1	9378694	HVFBSAUSKXMRQJ-IZZDOVSWSA-N	456.384	4.418	30	40	JIEB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)ccc1C	9883931	SUVMWBLDPDEIME-UHFFFAOYSA-N	497.617	4.052	30	40	JIEB	
COc1cc(/C=C2/CCC/C(=C\c3ccc(OC[C@@H]4CO4)c(OC)c3)C2=O)ccc1OC[C@@H]1CO1	17110336	BFRORTLKQWFNHQ-HLZFWPQXSA-N	478.541	4.479	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)ccc1O	102728008	IATJVRWGECGLHI-NPJIAGGLSA-N	496.604	4.117	30	40	JIEB	
CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c2ccccc21	102983586	DDPIRNCAPAXHTF-NJNXFGOHSA-N	499.936	4.232	30	40	JIEB	
CN1/C(=C/C=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(C)(C)c2ccccc21	103454646	RJZACKUZHSIKIG-QAQLUXOFSA-N	459.999	4.375	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533367	JDITZWADFKGZGB-AUISTIGLSA-N	484.637	4.057	30	40	JIEB	biogenic
COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(Br)c1OCC(=O)O	408748229	ALJOUVCUWXOSLG-VIZOYTHASA-N	497.754	4.466	30	40	JIEB	
Cc1nc(N)c(C#N)c(-c2cc(I)c(O)c([N+](=O)[O-])c2)c1-c1ccccc1	408978768	JYLYQJGEJQSRKD-UHFFFAOYSA-N	472.242	4.396	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC#N	408993589	WPUDZQGOJNMFGI-UNOMPAQXSA-N	479.920	4.344	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1	1531231318	BQFIUZAGWLVQRY-HKNSOBRKSA-N	458.312	4.018	30	40	JIEB	
N#Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	3342129	DPUGNMSUIVRNHJ-UHFFFAOYSA-N	461.543	4.027	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc21	9167209	ZRRNLVFDUDEMFK-UHFFFAOYSA-N	450.944	4.087	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)c1	20310769	AHJFQQROENOMMM-XMMPIXPASA-N	466.578	4.410	30	40	JIEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3c(C)nc4nc(SC)nn4c3C)c2)c1	22828851	WFLAZCVYQZSHLA-UHFFFAOYSA-N	499.596	4.221	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1	96101676	FLAYATLIAJZVNM-QHCPKHFHSA-N	463.509	4.480	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	96295641	KGPRPIBMQGYMCE-DEOSSOPVSA-N	475.545	4.349	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	101287139	SEOKYKINXWHSQU-NPJIAGGLSA-N	494.588	4.032	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1C	102864096	MFFOQBQLRGMNMV-NHFXJNLRSA-N	463.361	4.294	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl	222364384	ORYFZRPEIWTRLT-WXCBLDKESA-N	462.933	4.315	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccccc1Cl	408722858	GWODUOFPYBWWTM-UMBHZEOISA-N	450.922	4.459	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O	409148626	ZWKLVXFZNWOFFW-RQZCQDPDSA-N	461.287	4.255	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(OC)c1O	409209867	JOAPAKNYTBLXBP-ZDLGFXPLSA-N	458.923	4.458	30	40	JIEB	
O=C(O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409281435	MJORHJZTFDCHGE-UHFFFAOYSA-N	484.896	4.351	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c([N+](=O)[O-])c1	409333081	IIFBKAPPMZPUMV-GFCCVEGCSA-N	489.326	4.480	30	40	JIEB	
COc1ccc2c(CCN/C(=N/C(=O)/C=C/c3ccco3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758509	CPXANJHXMOEVDX-VQHVLOKHSA-N	458.522	4.017	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1	9223182	LLZJXFURUATJCE-FYSMJZIKSA-N	456.498	4.192	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9357308	DHRTWNFSPLLZCT-CRICUBBOSA-N	493.556	4.198	30	40	JIEB	
N#Cc1nc(COc2cccc(Br)c2)oc1N1CCN(c2ccccc2F)CC1	9410956	OACBZKOWIVMRSH-UHFFFAOYSA-N	457.303	4.353	30	40	JIEB	
Cc1cc(N2CCN([C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)nc(C(C)C)n1	9885597	DVQNOWAUWUCLLC-SFHVURJKSA-N	466.655	4.260	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1	16953473	UFQXSKLSNSIOLV-JOCHJYFZSA-N	462.506	4.002	30	40	JIEB	
C[C@@H](O)Cn1c(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)nc2cc(Cl)ccc2c1=O	17049915	UMMCHURAMUCUHV-VXGBXAGGSA-N	477.373	4.075	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1	20311103	BBTBXFNNQSDSCU-CJLVFECKSA-N	453.539	4.207	30	40	JIEB	
C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc(Br)cc2)=N1	57401760	OJXIEHYSCAVCOR-UHFFFAOYSA-N	459.369	4.371	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)o1	101069868	LVOSGUFRDGKAEC-LFVOPCPISA-N	453.292	4.367	30	40	JIEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)c1	409330709	LGYUJHPVWHXKEZ-YBFXNURJSA-N	486.933	4.366	30	40	JIEB	
COc1ccccc1NC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)c1C	838391	ODKQHQRNLIGRIY-UHFFFAOYSA-N	481.530	4.467	30	40	JIEB	
CCOC(=O)/C(=C/N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S)C(=O)c1ccccc1	1637209	WHMIEAOJINUPOU-SXYCWNMWSA-N	468.512	4.126	30	40	JIEB	
Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c1	2409868	FJKXYEXMZNEGQU-RUZDIDTESA-N	483.597	4.303	30	40	JIEB	
COc1c(Br)cc(Br)cc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12	8386448	SRTWXRNCBVLUOG-DNTJNYDQSA-N	476.132	4.486	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1	9357380	AVHQGGVHJPELHE-AZUAARDMSA-N	472.335	4.215	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1	9424775	VRYBXGBZKGUKRG-XMMPIXPASA-N	457.482	4.245	30	40	JIEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC(C)C	9431947	YWGFJVSARMWKIS-MUUNZHRXSA-N	472.541	4.149	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)CCc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O	11149105	BPPXTFSFDIODMW-UHFFFAOYSA-N	487.647	4.071	30	40	JIEB	
COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc(F)cc2)NC1=O	12529291	HUJCPSHNGIHUFK-ROJKJRQJSA-N	462.934	4.137	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C	13505641	SJWSEBVFJJITQR-QHCPKHFHSA-N	468.623	4.293	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(C)C)cc1	20265814	RQULDUQAOFYCDS-XMMPIXPASA-N	495.620	4.462	30	40	JIEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c1	22745883	SARZSQAIFYWEDF-YSMPRRRNSA-N	487.965	4.312	30	40	JIEB	
Cc1cc(C(=O)CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)c(C)n1C[C@@H]1CCCO1	25256587	WPCQEIFEGQHVCH-FQEVSTJZSA-N	489.601	4.360	30	40	JIEB	
C=CCN(C(=O)CSCc1ccccn1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	95954607	YFCKVQSXFMMPJB-UHFFFAOYSA-N	459.618	4.061	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1cccs1	100974483	FTJFPZBYUPJPOY-GCRZPWQESA-N	457.396	4.192	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1	408616431	ZBJXUVFMOTWQKN-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O	408917834	BTFRRMRKQKHVQA-ZKKFKWFVSA-N	455.311	4.461	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1Cl	409339171	FKGHPFNELUVLNH-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC	409403056	KNCZJNGOSWZEPQ-SFHVURJKSA-N	471.513	4.285	30	40	JIEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1	1081801745	WWNSZLONBJDVRZ-UJPSCDQMSA-N	470.433	4.259	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1)[C@@H]1C[C@@H]31	1529454213	JAVFUNDHLIXWFG-FFBMYSOHSA-N	477.358	4.415	30	40	JIEB	
CCOc1cc2c(cc1/C=N\n1c(C(C)(C)C)nc3ccc(Br)cc3c1=O)OCO2	1531104921	NAPCIILRFDJGCH-MYKKPKGFSA-N	472.339	4.466	30	40	JIEB	
C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2349119	BAQOEZDFPDJMDS-UPKQYBOFSA-N	463.545	4.195	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2scc(-c3ccco3)c2c1=O	3362038	CAWNQNLBCTXIIF-UHFFFAOYSA-N	481.599	4.364	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC	3655678	KDXZBHUGDGMADJ-VWLOTQADSA-N	476.573	4.480	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1	4786765	WNVXJFMQFHADDP-OEPMTFCVSA-N	476.367	4.014	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	8858518	PFCZFCWFCJTYHO-XMMPIXPASA-N	499.007	4.429	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(=O)OC)cc1	8914664	UQSDRUDHRRXHCJ-SBXHHDGASA-N	494.588	4.024	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1	9086072	VXNPDIXEMPSKAN-QHCPKHFHSA-N	453.535	4.406	30	40	JIEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	9263065	PCADBJMKMBAWLA-UHFFFAOYSA-N	452.536	4.119	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9462515	URJLKNWLEFDSIQ-HSZRJFAPSA-N	461.493	4.256	30	40	JIEB	
CCCC(=O)Nc1ccc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)cc1	12852834	OIQCOFZIPKVYKD-UHFFFAOYSA-N	463.563	4.297	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c(OC)c1OC	12878325	PFCSAAFZVOJJKI-BKUYFWCQSA-N	468.483	4.096	30	40	JIEB	biogenic
C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1cccc(OC)c1	13505965	LEMFXMVCVYTARW-RUZDIDTESA-N	464.587	4.380	30	40	JIEB	
C=CCn1c(SCc2nnnn2-c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3	17534972	NDMRBCHLDPYLAK-AWEZNQCLSA-N	450.593	4.037	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3cccc([N+](=O)[O-])c3)n2)cc1	19927923	GKQXTCUZKKRXNC-FYJGNVAPSA-N	459.553	4.195	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20461488	RSSDXCRPFRKGAB-XMMPIXPASA-N	450.579	4.424	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	20560990	ZCBANYVKKBWWQY-FOPRYUNUSA-N	491.968	4.011	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	33540447	PXIOFTXGQMCSQH-UHFFFAOYSA-N	493.633	4.101	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br	35898401	MACSDEBOEJJHDL-HNDQOOCDSA-N	490.394	4.404	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	72191962	IUXAPFTVWBZOOK-RDJZCZTQSA-N	470.624	4.167	30	40	JIEB	
CCCCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)cc1	98005825	KVPJVPXLUOAIDJ-UHFFFAOYSA-N	460.596	4.293	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1nccs1	100849182	HHQSQGZPARWMIX-AJMWVYNUSA-N	451.371	4.052	30	40	JIEB	
CN1/C(=C\C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)C(C)(C)c2ccccc21	102766645	SASKORXDMICAJS-KQWNVCNZSA-N	493.608	4.216	30	40	JIEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223460627	XLGFXDJCNAIFSM-HHHXNRCGSA-N	476.548	4.458	30	40	JIEB	
CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O	409217483	CKWFIVPMBALULS-UHFFFAOYSA-N	450.579	4.256	30	40	JIEB	
CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(OC)c2)C2=C1CC(C)(C)CC2=O	409227381	YBNVFROSXGTBMI-UHFFFAOYSA-N	480.605	4.265	30	40	JIEB	
C=C(CC[S@@](=O)c1ccccc1)C[C@H](CC(=C)COC(C)=O)S(=O)(=O)c1ccccc1	5553367	CJWSZNPDFZTJON-HLADLETHSA-N	460.617	4.483	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	9259875	BWEGFNLNINQSFA-LICLKQGHSA-N	485.334	4.306	30	40	JIEB	
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1C	9345597	GXDBONHDWSYJMM-TUECKBEMSA-N	485.996	4.311	30	40	JIEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556930	VXDDQFYUGLZIBK-DWXRJYCRSA-N	480.948	4.008	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1	9642673	HNACCJOVSZXPHY-GOSISDBHSA-N	479.606	4.096	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	15952846	SEDIYFLCPNQLEM-FBOFTVOISA-N	463.530	4.166	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	19727571	FONXOOKAIPWHAR-AAOZFHDLSA-N	455.551	4.040	30	40	JIEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)c2ccccc21	20663686	OAZWAECLWGNUCO-BUVRLJJBSA-N	450.535	4.078	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(C)c1	24080839	FFONVVSDWICTNQ-HSZRJFAPSA-N	454.542	4.453	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635368	UFYFXTIRJCDFSN-DZNXQGIDSA-N	469.415	4.228	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639438	UTYKKULYZKLPMB-YQBFYPLFSA-N	454.923	4.006	30	40	JIEB	
COc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c(Br)cc1OCC#N	59135260	OMXZPODBHMPZET-RIYZIHGNSA-N	474.242	4.006	30	40	JIEB	
CCc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCCN2CCCC2=O)cc1	104522758	XMCIKZLAKSLGDO-UGSMRDLSSA-N	478.618	4.222	30	40	JIEB	
CCOC(=O)C[C@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918705	BSEFGIOFPADDGU-ZPFPNXLGSA-N	460.611	4.333	30	40	JIEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccccc1C#N	205762456	OPPVQORNZNCRJK-SRZZPIQSSA-N	466.515	4.134	30	40	JIEB	
CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n1CC	408583469	UVDORJOYMXORMW-UHFFFAOYSA-N	482.635	4.016	30	40	JIEB	
CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Br	408758674	OXBXEKSOJRMLGS-VXLYETTFSA-N	476.190	4.231	30	40	JIEB	
CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OCC)c2)S/C1=N\c1ccc(C)cc1	408910935	ICRZRDYMACKWCY-QPVYCHHJSA-N	453.564	4.272	30	40	JIEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)s1	409334597	HNSMFNXPLDQBHL-KHRYYQJGSA-N	454.371	4.298	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1CC	409353209	IDXYGBOXIDFPCB-UHFFFAOYSA-N	469.998	4.341	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409358211	KQGKMTOQLQLVPU-QGZVFWFLSA-N	484.025	4.060	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409365854	YVOFKQMXCWUBIG-CQSZACIVSA-N	499.980	4.038	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC	1531337319	XMCCURCMRSPQDE-VTGBELTLSA-N	459.300	4.472	30	40	JIEB	
COc1ccc([C@@H](NCc2cc(O)n3ncc(C#N)c3n2)c2ccc(C(F)(F)F)cc2)cc1	1652999083	SNWRABMYUKLBKQ-NRFANRHFSA-N	453.424	4.213	30	40	JIEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2ccccc2)cc1	2725836	ARVLCEOHIVJQSD-DEOSSOPVSA-N	485.569	4.281	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc12	3291078	MCQXJXPSKRJRSI-UHFFFAOYSA-N	460.346	4.268	30	40	JIEB	
N#Cc1c(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)sc2c1CCCC2	8833823	DTYYEWJMDYCNFF-LJQANCHMSA-N	483.640	4.314	30	40	JIEB	
C=CCN(CC=C)C[C@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2ccccc2c1	9057265	LRFKJKYEQBIGNZ-VWLOTQADSA-N	450.604	4.378	30	40	JIEB	
C[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9378853	COVCRNIFGYANBT-IRXDYDNUSA-N	466.607	4.237	30	40	JIEB	
Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C(C)C	11668762	IVJHHFXDAKRPHV-DEOSSOPVSA-N	478.593	4.336	30	40	JIEB	
CC[C@@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F	13573024	SJVCYBOSUHIPCY-RXMQYKEDSA-N	453.343	4.438	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1	16805757	AZLXFUUDDQDJLI-LJQANCHMSA-N	451.479	4.333	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)n(C[C@H]2CCCO2)c1C	21737073	IJQWISLIOBOKMQ-GOSISDBHSA-N	496.662	4.465	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1	35377239	OUBAYOIXMDBBCD-HNDQOOCDSA-N	490.394	4.404	30	40	JIEB	
CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc([N+](=O)[O-])c4)nc4ncnn34)c2C#N)C1	36619107	LFFUMYKFJNKFDF-CYBMUJFWSA-N	473.518	4.400	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	38206004	SEDIYFLCPNQLEM-YOJAFSQSSA-N	463.530	4.166	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102519170	AXPAUSLDVBBMJK-SBXHHDGASA-N	499.007	4.273	30	40	JIEB	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	229793877	YWZDAAWBEIZRMC-XHEWTTNRSA-N	467.606	4.252	30	40	JIEB	
N#Cc1c(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)sc2c1CCCC2	408544692	WRPFPQJMJZDDON-UHFFFAOYSA-N	490.408	4.483	30	40	JIEB	
CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)S/C1=N/c1ccc(N2CCOCC2)cc1	408929656	MFDUFVQFUGKJLL-XMFNYGHISA-N	458.927	4.319	30	40	JIEB	
COc1ccc(Cl)cc1C(=O)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409102	NDFWNZGREVWUHX-BKOMJCAWSA-N	485.323	4.362	30	40	JIEB	
Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C(C)C)cc3)n(-c3ccccc3)c2=O)cc1	2402530	ZYINLVXIYVWRBP-SZSWLFDWSA-N	479.605	4.473	30	40	JIEB	
CCCCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	8384265	HFGVSVPSRWDADX-QHCPKHFHSA-N	484.618	4.228	30	40	JIEB	
CCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9215790	PMUKQKBHBKAYCO-VFCFBJKWSA-N	466.328	4.287	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	9313066	QNIKDAMRJMIGQC-AVRWGWEMSA-N	476.573	4.105	30	40	JIEB	
C/N=C1\S[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1/N=C/c1ccc2ccccc2c1	9493525	NWORHVIQNJJCIC-DAEWGAOVSA-N	464.978	4.463	30	40	JIEB	
CCOc1c(Br)cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1OC	12730063	LRFYBAZNTZZUAU-IZZDOVSWSA-N	462.340	4.220	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843749	FEEZIDCHGWTBLJ-BLOQEJBCSA-N	455.605	4.162	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	16713813	KSANYPSFQJKAPO-HSZRJFAPSA-N	481.549	4.078	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1C	19928735	GHZJAHWMPGWUDJ-QHCPKHFHSA-N	454.542	4.453	30	40	JIEB	
COC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1	20575708	UTQWVDWMJCROMO-MOSHPQCFSA-N	468.556	4.329	30	40	JIEB	
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1	22531454	XCDFBEGFZWHSTG-DJKKODMXSA-N	451.302	4.037	30	40	JIEB	
COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(Br)c1O	59474901	GUDVDTGXOIUDTC-YSURURNPSA-N	451.276	4.045	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC	64762100	VDJZYIROJIMPLZ-UHFFFAOYSA-N	461.543	4.050	30	40	JIEB	
CCCCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC	100899012	NSPBHRCDWFVPMF-MOHJPFBDSA-N	491.613	4.008	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311419	UBPKQFIVADCUSY-MAVJWVOHSA-N	460.543	4.277	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C	102803682	FLZRUKMCGRNMMQ-HVESIFNPSA-N	470.478	4.295	30	40	JIEB	
COc1ccc(OC)c(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)c1	408752472	IMGDWEUEDKGZPK-LZYBPNLTSA-N	464.297	4.266	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)S2)cc1	408763137	RKDIYJGAXIXNBI-YBEGLDIGSA-N	496.326	4.209	30	40	JIEB	
CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N/c1ccc(F)cc1	409234769	YBDSUJSNXWLUAG-POHHJLCXSA-N	456.499	4.194	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC	409289244	LSIBJDLPRZDCEE-UHFFFAOYSA-N	450.720	4.274	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C	409297135	KDDLEEDJPZNUHS-UHFFFAOYSA-N	459.300	4.299	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)ccc1OC	781606	SIOUZVYBXQSJMO-PUAOIOHZSA-N	463.530	4.247	30	40	JIEB	
N#Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2	939864	SUJJIPAAAXIJQC-NRFANRHFSA-N	455.539	4.345	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1	2762255	NVRSTTRJDNSJMN-MZNJEOGPSA-N	453.560	4.308	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1	3364625	ZVUZXWIRNOMVTL-UHFFFAOYSA-N	470.554	4.433	30	40	JIEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8837342	XIPUIOVNWJLYLP-AYWGPLOBSA-N	468.981	4.217	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl	8921519	FOYWPXFTBRFION-NXLSWJSLSA-N	499.007	4.226	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@@H]21	8974845	DYIKFHWQXJRIJE-RBOWJBJUSA-N	494.507	4.284	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C	9640776	ZOSXCOBUQDHWCB-GOSISDBHSA-N	477.590	4.208	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c1	11616133	HTIJANCODJYZEX-SZXQPVLSSA-N	460.511	4.372	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32506235	RDEUORLEBJKXNV-LKPYKVMKSA-N	488.940	4.203	30	40	JIEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(F)c1F	95696921	SNCHTMQVOVAGDC-UHFFFAOYSA-N	463.218	4.207	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	102524281	QLKQFEMVTMLRQO-NXLSWJSLSA-N	474.513	4.038	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	408594682	JOKFBBDIQKFIQJ-UHFFFAOYSA-N	477.634	4.101	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c(OC)c1	409299142	QZDIPCSPWKIDSI-UHFFFAOYSA-N	495.171	4.383	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1	409311570	AUNKSTITHPEKSU-UHFFFAOYSA-N	479.334	4.483	30	40	JIEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(Br)c(OCC#N)c(OC)c3)C2=O)s1	409336938	QZBAYSCCVCNHTN-JJIJSVKVSA-N	479.381	4.192	30	40	JIEB	
CCOc1cc(C=NNC(=S)NC)cc(Br)c1OCCOc1ccc(C)c(C)c1	4207650	KDSRMILKVUNGTQ-UHFFFAOYSA-N	480.428	4.350	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)c(OC)c1	9239813	YCPLQOFYAWRKGV-NXLSWJSLSA-N	478.545	4.214	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1OC	9460789	UDCVESBTAJMXND-QFIPXVFZSA-N	460.442	4.395	30	40	JIEB	
CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21	9672696	YILLOMUASYNCFY-UHFFFAOYSA-N	454.486	4.462	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2C[C@H]2CCCO2)cc1	12773667	WGTQWNPFGQFTPR-LJQANCHMSA-N	483.981	4.389	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccco3)c2c1	35165256	WYPMMRPDAPDBQQ-HSZRJFAPSA-N	487.468	4.499	30	40	JIEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3cccs3)CC2)c(F)c1	62734798	DWMXMDRCTNJLTB-UHFFFAOYSA-N	493.608	4.189	30	40	JIEB	
COc1cc2c(cc1OC)C1=CC(c3ccc4c(c3)OCO4)=C/C(=C3/C(=O)C=C(C)OC3=O)N1CC2	100786804	IMPGFPVEVUEESJ-SZXQPVLSSA-N	485.492	4.013	30	40	JIEB	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc1	100892440	OONHVTRNVZSKOM-CLCOLTQESA-N	471.526	4.223	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	101057213	PGVZQTSFWYDKJQ-WOOAAIBNSA-N	480.274	4.379	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OS(=O)(=O)c1ccc(C)cc1	169482130	AUHLLDLVWRSBHP-LPYMAVHISA-N	486.462	4.034	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1	408702454	DOHGAHFJZGUCOX-IGQYLQMFSA-N	465.546	4.497	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCC	409066161	LZHUQXMREKIWRW-WOJGMQOQSA-N	454.910	4.451	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1	409358431	TWMLIZXMECZJPL-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccs3)c2ncn1CCc1ccccc1	2448007	FXPJKWNTFRVYOH-JFLMPSFJSA-N	450.527	4.481	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1	3201220	RAFHSEDJAXZZRL-UHFFFAOYSA-N	482.923	4.072	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OC(C)C	8743777	AMXHLMGMRUMASI-QHCPKHFHSA-N	454.542	4.451	30	40	JIEB	
COc1ccc(Br)cc1/C=N/N=C1/S[C@@H](C)C(=O)N1Cc1ccc(F)cc1	9380064	OKKNYVWPIKEERW-FPTKSIAASA-N	450.333	4.451	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	9471266	FMLWVXNMQYBUMH-XMMPIXPASA-N	486.480	4.187	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nc2sc3c(c2c1=O)CCCC3	9631467	UHOBGKMFWMTJSE-UHFFFAOYSA-N	486.575	4.170	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	13509530	CZXAZTHBQHFRBZ-DEOSSOPVSA-N	498.649	4.384	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1	13661414	ISBKISPBYJNBKA-GUYLDNPGSA-N	452.319	4.282	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)cc1	16700815	XHSFVCZFHAKPKD-QHCPKHFHSA-N	451.519	4.265	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(OC)c(OC)c2)cc1OC	18197095	YFNCDRUDKPLAJE-NYHFZMIOSA-N	477.517	4.108	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	20330894	SNKRJLGNIHWLNT-CJAUYULYSA-N	478.589	4.329	30	40	JIEB	
CC[C@H](C)Oc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC	59104704	GZOVELITLWELIY-IAMRBPOOSA-N	460.337	4.009	30	40	JIEB	
N#Cc1c(/N=C/c2cc(I)c(O)c([N+](=O)[O-])c2)sc2c1CCCC2	59426346	SUHKHHBQBQJJEU-UFWORHAWSA-N	453.261	4.468	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319213	NHJGTRMLGFTTOT-BEXULBFXSA-N	477.696	4.413	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c1	102543980	XAFMAZRPQWSKDF-JBCNATCCSA-N	479.330	4.475	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	102723909	IGOSVOBTONXDGH-NXLSWJSLSA-N	483.561	4.115	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919281	FHTHHBNIENYRRH-KRUMMXJUSA-N	453.546	4.377	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1cccs1	104204216	WFFXPYVREHULGH-WOOAAIBNSA-N	481.401	4.199	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	108269338	LDWBKYDDDOFRRM-WQRHYEAKSA-N	495.395	4.071	30	40	JIEB	
C=CCO[C@H]1[C@@H](O)[C@@H](OCC=C)[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	136868099	YOJSECIIMJKBIT-IAGKRMBSSA-N	480.601	4.245	30	40	JIEB	
C#CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I	409213243	TYZMNZSSNFQJAZ-SMSCYPBYSA-N	468.360	4.392	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)O)cc3)cc12	409275486	JRURQIZGEBCZGA-UHFFFAOYSA-N	469.453	4.164	30	40	JIEB	
C#CCOc1c(OC)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC	409336479	SVWRZWGMXJLTOU-UHFFFAOYSA-N	484.350	4.023	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Cl)c1	1531249387	AIADIUBXPPLXOX-LPUHGPTISA-N	491.773	4.072	30	40	JIEB	
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)c(Br)c1O	679480	OBQYWIYVJGPBCO-QGZVFWFLSA-N	496.155	4.280	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1O	2212247	SCNRARAAAXPBPU-KICHGUGOSA-N	463.309	4.095	30	40	JIEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12	2263479	YJCRJMVMIQHXLQ-XIXVAHAYSA-N	465.355	4.340	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1F	2771921	CWXGFRMYVHMEKA-CRICUBBOSA-N	465.521	4.386	30	40	JIEB	
CCOC(=O)/C(=C\c1ccc(N(CCC#N)CCC#N)cc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl	8653684	KAXZAIBYDGWOPZ-PXLXIMEGSA-N	495.923	4.216	30	40	JIEB	
COc1cc(C(=O)O/N=C2\CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC	8781824	LJRMRUQTCBVBOQ-WSRQSJKRSA-N	473.438	4.399	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c1	9339474	DNDMLPQUPAVION-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
CCOC(=O)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C#N)C1	9383038	LWVJIXZJTMOYLU-UHFFFAOYSA-N	454.335	4.459	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)n(C2CCCC2)c1C	12240862	FTNVUSVMLKCNJR-UHFFFAOYSA-N	479.533	4.008	30	40	JIEB	
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccn1	21722583	LAILSXPXKNCFFW-HHHXNRCGSA-N	470.529	4.278	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506547	RQWPNRQNMWCVCA-DCOGKSAFSA-N	488.475	4.372	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)n(Cc2ccco2)c1C	36384503	YQIDTMVJDRXOAO-UHFFFAOYSA-N	451.958	4.032	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1	96901180	JFIPTBULLKISNK-NRFANRHFSA-N	451.548	4.402	30	40	JIEB	
CCCCCCCCn1c(N/N=C(/C)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	101461061	VBFMHZCLHCAJDD-YSMPRRRNSA-N	489.418	4.382	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1	102891936	OZLFTXUISXFCRP-IUKMQXEJSA-N	486.524	4.264	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218673870	WSVMNEYJFNUUHD-LVCYWYKZSA-N	470.374	4.396	30	40	JIEB	
C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C1=O	409084132	BLWBHYYJJHDCND-XNTDXEJSSA-N	470.341	4.012	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Cl)OCO2	409144427	JVRWBFQWMNOPRJ-LWEBQCPQSA-N	456.885	4.295	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1F	4786586	TYVXEHIUBSMJIC-IGUJJWBZSA-N	493.531	4.061	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC#N)c(OCC)c3)C(=O)N2C)cc1	8438922	ZXNXGPJTDQFERV-SYUAUQEVSA-N	465.531	4.398	30	40	JIEB	
C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12	8871177	CGZCMSIBVCGUIQ-TXMABLNQSA-N	452.518	4.393	30	40	JIEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1	8916705	MALSKSWBRPBRLB-LBPRGKRZSA-N	479.027	4.119	30	40	JIEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	13987127	FYZXJZKSWVTDDQ-UHFFFAOYSA-N	453.498	4.445	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl	20233694	QSAAZHMNUNYZKG-LJQANCHMSA-N	493.785	4.251	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)N(CCC(C)C)c1ccccc12	20677000	JSPVHOZLTYFXIZ-YMGMXPECSA-N	490.556	4.075	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O	21253608	AWNZGXMQOLGMJN-AWEZNQCLSA-N	471.604	4.002	30	40	JIEB	
Cc1cc(C)c(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c(C)c1	27228861	ZVLXIZULGQGFNZ-FQEVSTJZSA-N	464.587	4.188	30	40	JIEB	
C=CCn1c(=S)[nH]c2cc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)ccc2c1=O	29568671	DJTBJFXOMMPKEX-UHFFFAOYSA-N	499.618	4.247	30	40	JIEB	
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(Cl)c([N+](=O)[O-])c1	35898323	ZYVYFMISIQIXLC-YTFZCUSUSA-N	490.940	4.203	30	40	JIEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	101303377	FNLGVDNDQHFZIS-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1	102067206	VHZDFZMXDUUZMD-UWHHFBIGSA-N	496.629	4.166	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)ccc1O	102888895	RBJVPKHNCVLSSK-IUKMQXEJSA-N	487.508	4.184	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)s1	222539688	ASQCUXRKDRCOQH-UHFFFAOYSA-N	474.633	4.343	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccccc1Cl	408903566	ZULWXFRMMFANEG-CPNJWEJPSA-N	482.989	4.469	30	40	JIEB	
COc1cc(/C=C2/Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc(OC)c1OC	1081802685	WBOWZJRGAZWSEI-VTTDFXIBSA-N	474.465	4.475	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	1531297545	FVWGLGDYDQWZAW-ZVBGSRNCSA-N	465.691	4.261	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c([N+](=O)[O-])c1	1531318699	ROCVWKBECJOEGN-MIDUAYCOSA-N	487.310	4.388	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9068366	FDJUKFAXEKWNPX-XMMPIXPASA-N	472.497	4.447	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC=C)cc2)cc1	9239987	WLHIZXOKDYJUGQ-IUKMQXEJSA-N	476.573	4.190	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1	9359681	MARJZXPWJLESAT-ZHHPLPSFSA-N	454.542	4.376	30	40	JIEB	
COc1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1	9447332	BKHBEDLIAFZQCW-QRVIBDJDSA-N	461.470	4.346	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nc2ccccc2c1=O	9467042	KGODKLNNSOJGDY-UHFFFAOYSA-N	473.558	4.245	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)sc2c1CCC2	9514900	OOZWSBOSZRSPQV-ZDUSSCGKSA-N	471.633	4.338	30	40	JIEB	
O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(C#Cc2ccccc2)c1	12889001	OOXMCOKJVMYLMO-UHFFFAOYSA-N	458.583	4.442	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccnc3)c2c1	15920374	YDVJZBXWALJUOQ-JOCHJYFZSA-N	459.527	4.454	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308965	YHFZIXUQSRHBKZ-JOCHJYFZSA-N	472.969	4.364	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506526	JLCGEGLQUGSAEE-BQMNSZCSSA-N	488.475	4.372	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639452	MFBGKJIDLYHVRS-DNRSRTTPSA-N	468.950	4.396	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl	35877250	GMPYZYJHQCCNGQ-IGGJQXEISA-N	452.334	4.170	30	40	JIEB	
C/N=C1/S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C(=O)N1C	59105228	CTPBAPXEOGVQGA-UIEPMZJASA-N	474.380	4.307	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	102518675	ANBKLRFUXCMIRF-LFVOPCPISA-N	450.318	4.460	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)ccc1Cl	229796867	YSGBUGGZJUTBAQ-NVPSHVRESA-N	452.894	4.308	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)cc1	408764113	WDRVUYMZAXHXEA-KOEQRZSOSA-N	480.567	4.228	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OCC#N)cc1Br	408790409	WAENMUYVAODPIL-FQEVSTJZSA-N	495.329	4.101	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)S/C1=N\c1ccccc1	408933395	JHILPIYNOZMRAC-GZAOZUBMSA-N	463.559	4.455	30	40	JIEB	
C#CCOc1cc(N(C)C)ccc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O	1531256711	XJFCFSTYRIKRPG-MFKUBSTISA-N	467.367	4.072	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1[N+](=O)[O-]	4762410	AHIZSWADHYMTBD-UPNLOYSTSA-N	482.533	4.084	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)ccc1Cl	9096104	YSGBUGGZJUTBAQ-LWUIRMKBSA-N	452.894	4.308	30	40	JIEB	
C=CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	9259833	YVCNNKAWKGAIHW-PDGQHHTCSA-N	450.292	4.256	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	9271976	GTFFDKGOKKTRPM-UWJYYQICSA-N	457.910	4.202	30	40	JIEB	
Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	9601199	WUGKNTMMRYLZOZ-OAHLLOKOSA-N	494.646	4.157	30	40	JIEB	
C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccncc1	9794873	JPIIZLHOXKSFFC-IBGZPJMESA-N	467.982	4.493	30	40	JIEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1	69978760	RGDZHRHWLDPFNQ-XZOQPEGZSA-N	493.523	4.267	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	101308447	VRPKOSYRCHYYCF-CFCAOHIFSA-N	488.940	4.203	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1	102877524	LDMMUZNQRCQRPF-UDOZCRMJSA-N	472.335	4.058	30	40	JIEB	
C/C(CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104183149	IMOFTFATXDBNJA-AYKLPDECSA-N	474.390	4.375	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C(=O)NC1=S	408902407	IOVCZAMPQXCDOW-LZYBPNLTSA-N	472.353	4.257	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c([N+](=O)[O-])c1	409298293	MONLRXPKNKRSAV-UHFFFAOYSA-N	493.701	4.091	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1F	409346175	MOXZWUHURJCQOO-UHFFFAOYSA-N	459.477	4.440	30	40	JIEB	
CC(C)(C)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409349324	PUYGMSCZXGUXRR-UHFFFAOYSA-N	477.302	4.014	30	40	JIEB	
CC(C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409353923	USWDYZJBGVIUDA-UHFFFAOYSA-N	481.144	4.297	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OCC)cccc3s2)cc1	2716626	HNZJZEOMLSJKNG-UHFFFAOYSA-N	457.577	4.310	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	8445226	CAJBGHRWRGIEOI-HXUWFJFHSA-N	469.460	4.301	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1	9282133	DJGCAFICRCBBJK-IBGZPJMESA-N	493.541	4.205	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1	9413666	FHSFPLJRYFPCBP-DEOSSOPVSA-N	459.498	4.196	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1OC	9460787	UDCVESBTAJMXND-JOCHJYFZSA-N	460.442	4.395	30	40	JIEB	
C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCC)cc1Br	12532774	IICKAXPGGDYENE-UHFFFAOYSA-N	495.377	4.339	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	19922399	LLIBYVWJHVWPSG-AJSBUHFISA-N	495.959	4.282	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OCc2ccccc2)c1	19938523	VBGDQQKLOMEUPQ-QHCPKHFHSA-N	462.571	4.467	30	40	JIEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102374365	LJCCHPBIJOBIMK-MRJHHRETSA-N	451.548	4.244	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1	102516051	JHEVGBDUKIEWTF-MRJHHRETSA-N	451.548	4.245	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)c1	102690510	WINUWBJRISWKPH-LFVOPCPISA-N	469.291	4.380	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1Cl	102865103	BYWWLBXZRYDMGK-JBCNATCCSA-N	469.900	4.196	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1	226668825	LDUMHHQYGHDMDV-ACZYKZSVSA-N	477.358	4.415	30	40	JIEB	
C=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O	239562585	FCFCHTVNSSOGKC-DYXWLRBRSA-N	490.596	4.049	30	40	JIEB	
NC(=O)COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1	408905309	WYPCKCLYMCXVDY-YPRVEJFFSA-N	457.555	4.223	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)O)c1	409069892	YIXSGBCMUDTCFT-UHFFFAOYSA-N	495.572	4.310	30	40	JIEB	
O=C(COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br)Nc1ccc(F)cc1	409071473	OUMZATZJYGJUEK-BHGWPJFGSA-N	488.273	4.355	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC	409085820	ZTYODNDJIBKUSI-ATTDUZETSA-N	470.410	4.403	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1	409278063	CQEQFDJGAUEJJE-UHFFFAOYSA-N	455.356	4.001	30	40	JIEB	
C=C(C)COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)cc1OC	604403939	FHKNXUJNYNNSBI-XMMPIXPASA-N	457.530	4.342	30	40	JIEB	biogenic
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1	3413099	TVWICKBGCVBUPE-UHFFFAOYSA-N	484.961	4.380	30	40	JIEB	
CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2OC)CC1	12559791	WYCPTMVJXCARIL-LKUDQCMESA-N	451.354	4.113	30	40	JIEB	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	12824328	SFKOVRHTNZLIHY-LJQANCHMSA-N	484.647	4.057	30	40	JIEB	
Cc1ccc(-c2csc(NC(=O)[C@@H](C)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)n2)cc1	23146619	CQMNIJINQIONFF-QGZVFWFLSA-N	488.573	4.387	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634910	NGIFYCBOJMMOEW-YQBFYPLFSA-N	454.923	4.150	30	40	JIEB	
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N	34802820	VYFDSJLOCIGIKP-SFTDATJTSA-N	481.540	4.005	30	40	JIEB	in-vivo
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1	102889203	PRVFZHWYSJCNMJ-ZHHPLPSFSA-N	451.567	4.024	30	40	JIEB	
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOCc2ccccc2)S1(=O)=O	224572205	RJBQBSAPPWJGOK-UHFFFAOYSA-N	474.582	4.115	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1OC	408754006	SIBBHZOYAITFCX-MHWRWJLKSA-N	466.300	4.200	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)C)c(OC)c1	409307986	VOZZWBOUVWUBNN-UHFFFAOYSA-N	474.355	4.408	30	40	JIEB	
O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccccc1	409406999	RZYZVOOBHJPDIQ-LATRNWQMSA-N	484.339	4.152	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1	3639438	UDCHFJMGKIWKGD-MZNJEOGPSA-N	483.586	4.404	30	40	JIEB	
CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1	5734024	QCRYTXCQPSMYAX-OQAYFAEJSA-N	453.549	4.453	30	40	JIEB	
N#Cc1c(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]42)sc2c1CCCC2	8773104	BJRIOSRMDYJUMR-KXYKCTRLSA-N	477.973	4.327	30	40	JIEB	aggregator
O=C1/C(=N\Nc2ccc(Cl)c([N+](=O)[O-])c2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	8935238	AZEVHHVVWHIHAP-GFMRDNFCSA-N	464.825	4.375	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(Br)cc3)oc12	8985872	FGIPUYZXPOAUGV-YDJIHCHBSA-N	499.361	4.187	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9008203	SKVLALXQWDPZOA-NPJIAGGLSA-N	478.589	4.414	30	40	JIEB	
CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)COC(=O)c1ccc(C#N)cc1	9337705	NJBRTGRWTNFMQD-UHFFFAOYSA-N	465.531	4.059	30	40	JIEB	
O=C(COc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13057252	FCVPDHPHEZFONP-UHFFFAOYSA-N	451.548	4.108	30	40	JIEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(OC(F)(F)Cl)cc3)S2)cc1	100105683	JBQCDGFNZKRMIC-HBAVYMRRSA-N	497.907	4.231	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(F)cc1	100263860	BORUWPQZLXNLGC-CYNURGJPSA-N	483.306	4.020	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O	118918525	NAEFEKWELWZJIA-QWKWTBSPSA-N	485.621	4.286	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)s1	223091591	VZGNLMMLSWPGSW-UHFFFAOYSA-N	478.596	4.174	30	40	JIEB	
N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21	408815746	UVVVNDNUHGRKLM-OEAKJJBVSA-N	462.534	4.393	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	409160673	HTGVJLXZTXYVBF-BHJQHAGGSA-N	490.357	4.431	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O)c([N+](=O)[O-])c1	409327195	RDQBCHXNXVHZNO-UHFFFAOYSA-N	475.299	4.006	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409363892	UVCJUDFXXZLUAR-AWEZNQCLSA-N	499.980	4.038	30	40	JIEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(OCC)c2)c2nc3ccccc3nc12	2256032	RBGNKDDLVYHGKO-MUFRIFMGSA-N	474.565	4.463	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1	2762257	NVRSTTRJDNSJMN-BXKMTCNYSA-N	453.560	4.308	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(OC(C)C)cc1	8981423	VFKRXVORPXKBNE-ZHHPLPSFSA-N	454.542	4.376	30	40	JIEB	
CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1	9731728	DZHNPCMQDLAIPQ-HSZRJFAPSA-N	476.533	4.392	30	40	JIEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)CC1	12421314	JGSGOTPOESZDSZ-UHFFFAOYSA-N	450.564	4.270	30	40	JIEB	
CCCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2Br)cc1	12804923	VITSUBKKGZQDBY-JXMROGBWSA-N	468.369	4.051	30	40	JIEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)Nc1ccccc1SCC#N	14128969	OKVIHPYSKHLVFZ-UHFFFAOYSA-N	470.904	4.483	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	17138483	YOKUWRLEXONRBL-DEOSSOPVSA-N	474.513	4.194	30	40	JIEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1O	20744690	BGXFHCGYBMBBPC-FKIZINRSSA-N	468.897	4.425	30	40	JIEB	
Cc1ccc(NC(=O)CSc2nc(C3CC3)nc(C)c2C#N)cc1S(=O)(=O)N1CCCCCC1	32770770	PEASVGJQQHXWKG-UHFFFAOYSA-N	499.662	4.138	30	40	JIEB	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCOCC1)C2	100969605	ZCAUOVGMFSRWCT-PMFHJGKLSA-N	476.678	4.349	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1	102555921	FLJARTPBZVJHPY-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2cccs2)nc1C	102721413	QWBZQQCTIUHMMI-GROYHEBESA-N	484.555	4.325	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC	409311813	IIURHHSREGDWHY-UHFFFAOYSA-N	459.300	4.301	30	40	JIEB	
CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1	2251901	QWJXXVRQLZMHRT-ZGLHNQSKSA-N	470.577	4.255	30	40	JIEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)ccc1O	2257696	ZRBCUOHWBJTFGP-IBBHUPRXSA-N	498.518	4.222	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OC	2777284	IRGWVZZATCASQK-MOSHPQCFSA-N	452.532	4.416	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8915031	HLQSONQCXUCGCL-LJQANCHMSA-N	469.837	4.336	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9312816	KAQZYMDVPPDKQO-GYCJOSAFSA-N	458.514	4.448	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCCC)cc2)cc1	9339616	OUAGWBJICIZZDA-NPJIAGGLSA-N	478.589	4.414	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1	9361247	DSBAWZKHROERNZ-DEOSSOPVSA-N	458.514	4.275	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	16734356	XVKRTRIASTXIKV-QHCPKHFHSA-N	473.481	4.410	30	40	JIEB	
O=S(=O)(c1ccc(N/N=C/c2ccccc2OCc2ccccc2)nc1)N1CCCCC1	21322779	MJNJFXFETOWOPG-YZSQISJMSA-N	450.564	4.281	30	40	JIEB	
N#Cc1ccsc1NC(=O)COc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O	28616702	KCJNRLJOPZDRAV-UHFFFAOYSA-N	450.907	4.049	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1	101650213	DWHSHKORSOMLIG-UFIXSJTLSA-N	479.343	4.190	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl	102433743	MIVDGCWGQPLCGJ-LFVOPCPISA-N	450.318	4.379	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1	102611736	QFJMHYISERKNKR-MOBKVPTQSA-N	460.442	4.238	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102925090	DVTOCQQAYOVJBH-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1	408611278	SUNVVRQILLAZLC-UHFFFAOYSA-N	470.522	4.233	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O	409337392	YEECNEINAGZCCI-CQSZACIVSA-N	483.322	4.475	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1OC	409350459	TVKDTYICHJOFOO-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	863525	HULLWOGLYCFPGN-OSPHWJPCSA-N	478.501	4.147	30	40	JIEB	
O=S(=O)(/N=C(\NCc1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1	8857001	JGWUXNLFRIICQE-UHFFFAOYSA-N	483.903	4.205	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1	9272835	YCYYIZXSASUYGA-QHCPKHFHSA-N	453.535	4.350	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1	9283033	ZSLXOWCIVPFJHX-UHFFFAOYSA-N	477.586	4.157	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc(Br)c2)c([N+](=O)[O-])c1	12601233	QOBULBKXJKLINO-DEDYPNTBSA-N	469.361	4.224	30	40	JIEB	
CCOc1ccc(/C=N/NC(=S)N/N=C/c2ccc(OCC)c(OCC)c2)cc1OCC	16991535	RGIDQQLKYLTRQW-FEZYOMQXSA-N	458.584	4.114	30	40	JIEB	
C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1	27530878	YOWTXKKSVJALOP-OAQYLSRUSA-N	450.501	4.004	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634911	NGIFYCBOJMMOEW-RNEAELQVSA-N	454.923	4.150	30	40	JIEB	
CCOC(=O)COc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100056065	PCVOEVINOAWKRJ-QHCPKHFHSA-N	470.562	4.488	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302278	NPNGCNNTRDDMRV-HDLZPDMHSA-N	479.023	4.144	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1	102861336	YJVJVCMGQUENKR-HOGKFDNTSA-N	483.634	4.027	30	40	JIEB	
COCC/N=c1/scc(-c2cccs2)n1/N=C/c1cc(Br)ccc1OC	102926860	OGSGLCMSJDZKJC-VBCBBWKMSA-N	452.399	4.479	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O	118918527	NAEFEKWELWZJIA-JKYHKDTMSA-N	485.621	4.286	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1O	408982320	GNQKUTJYDMSLSZ-BOPFTXTBSA-N	455.308	4.112	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3O)cc12	409299252	RSZBEPJGKTZBSH-UHFFFAOYSA-N	456.414	4.314	30	40	JIEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N	409308725	ZXTSBBLWXOPTAC-UHFFFAOYSA-N	461.478	4.146	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1	2189699	HKYZAJRMOSAUPS-FQWPPLDYSA-N	495.000	4.017	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC	8383892	MJQVXTXAQIIEPY-VOIUYBSRSA-N	481.545	4.032	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)n(Cc2ccco2)c1C	9499096	VPLRXDBCWLQVDZ-UHFFFAOYSA-N	475.578	4.448	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	9994289	OQGCMOIISYUZNG-SANMLTNESA-N	492.616	4.393	30	40	JIEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1)S(C)(=O)=O	10060237	ZUSVUUWLWZLJDZ-UHFFFAOYSA-N	499.614	4.000	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)C[C@](O)(c2ccccc2)C(F)(F)F)n(Cc2ccccc2)c1C	12790824	MFHMMDGXIKQNQL-VWLOTQADSA-N	499.489	4.347	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Br)c2)cc1	16737230	SGVPIXRBMLQWTD-HXUWFJFHSA-N	474.351	4.199	30	40	JIEB	
N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)COc2ccccc2F)CC1	21799600	CAEUMUICDLUCSN-JXMROGBWSA-N	466.900	4.237	30	40	JIEB	
CC[C@@H]1CS/C(=N\c2ccc(C)cc2C)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O	40005075	KADDIJDHWBARQI-LIJORCRASA-N	456.612	4.290	30	40	JIEB	
CC(=O)C1=C(NC(=O)c2ccc(C(=O)NC3=C(C(C)=O)[C@@H]4[C@@H](C3)C4(C)C)cc2)C[C@@H]2[C@@H]1C2(C)C	101006223	JENCSNWZIBSBHC-LFVIRAHLSA-N	460.574	4.184	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1	102856859	NHGBACXIJROVDP-YDJIHCHBSA-N	474.351	4.224	30	40	JIEB	
O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(O)\C=C/c1ccccc1	102876475	JGSBXFWLUSYWMG-WHDLCLIMSA-N	470.437	4.476	30	40	JIEB	
CC1(C)[C@@H]2CC=C(/C=N\Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])[C@@H]1C2	102982341	DMMOUGSBZRBCMP-OOUONEHSSA-N	484.534	4.484	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Cl	409351818	ZJCYMFYFEZXCKG-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1	6077262	LMICTRKQIUOENK-NSYGIPOTSA-N	469.497	4.404	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3	8825814	BPCAOSUZUFNJKH-UHFFFAOYSA-N	453.593	4.200	30	40	JIEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	9454983	NDFPCTZHDDRKCA-RUZDIDTESA-N	470.525	4.302	30	40	JIEB	
CN(C)S(=O)(=O)c1cccc(N/C(S)=N\N=C(Cc2ccccc2)Cc2ccccc2)c1	12618790	BBJBMMUNRSMUPB-UHFFFAOYSA-N	466.632	4.476	30	40	JIEB	
CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	13140558	VKAJUOOPAOQEJT-MNOULKQQSA-N	488.595	4.356	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(F)cc2)cc1OC	13425483	MARPPHJMQCSZOH-QFIPXVFZSA-N	471.481	4.066	30	40	JIEB	
COc1ccc(NC(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1	14671515	RCKUDNMMAVMIJE-UHFFFAOYSA-N	457.538	4.416	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)cc1	18098933	FEVLUPPOECPYQT-PNDGYVOYSA-N	467.562	4.271	30	40	JIEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1CCCCC1	20029422	FEPNZMCULFLPBJ-LGJNPRDNSA-N	465.941	4.114	30	40	JIEB	
CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)NCCc2ccccc2)C(=O)C1	100157739	VBHFDPMWOLUIBE-UHFFFAOYSA-N	458.558	4.107	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315676	AXZJZPUBVDYIMB-DULHLBTOSA-N	476.542	4.157	30	40	JIEB	
O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(O)\C=C/c1ccccc1	102876480	JGSBXFWLUSYWMG-OXTHERODSA-N	470.437	4.476	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)NCc1ccccc1	108030048	WZDPBOROYPYQHH-UHFFFAOYSA-N	452.580	4.159	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1Cl	222602254	LZWQYIPEIRWQQP-UHFFFAOYSA-N	488.009	4.333	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1	408615452	AGKNUTMGXIMWKM-UHFFFAOYSA-N	452.532	4.094	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC	409062899	CNMGXNJTPDNEIR-DEDYPNTBSA-N	464.905	4.146	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N	409323212	ZJZLNHCSZSRESN-UHFFFAOYSA-N	484.310	4.194	30	40	JIEB	
C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cccc1OC	409326141	HGMNBNYRTDVVOH-UHFFFAOYSA-N	454.324	4.014	30	40	JIEB	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(Nc3ccccc3)n1)OCO2	6473806	DONLEWNHMMOKBG-ZMOGYAJESA-N	470.449	4.442	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	9374887	BWWXEHHVOQUYEV-HSZRJFAPSA-N	487.512	4.315	30	40	JIEB	
COCCC/N=C1\S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1ccc(OC)cc1	9561668	AMZOPTNLWOFHNC-QUVAFURGSA-N	482.606	4.011	30	40	JIEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1	9980159	OGXRZXVLVAMFER-KRWDZBQOSA-N	475.555	4.397	30	40	JIEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccccc1C(F)(F)F	12413020	FGSXXPJBZQWKOH-JLHGSKIFSA-N	457.448	4.499	30	40	JIEB	
N#Cc1c(NC(=O)CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2c1CCCCC2	13038758	LBRNLOUUOUQKSF-UHFFFAOYSA-N	477.556	4.453	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccc(Cl)cc1	20309357	BHQRAESXMWOFFM-OAQYLSRUSA-N	450.922	4.339	30	40	JIEB	
C=CCOC(=O)C1=C(C)N[C@@H]2S/C(=C/c3ccc(OC)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1	27016729	KKRWDYDFFDQBQM-JIDPBKALSA-N	478.570	4.251	30	40	JIEB	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1	27018865	KXUVZMPBFPPYRT-LFVJCYFKSA-N	469.636	4.497	30	40	JIEB	
COc1cc(C(=O)O/N=C(/N)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc(OC)c1OC	34877021	DEUIEQHSLJFDBP-UHFFFAOYSA-N	491.422	4.396	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102490167	JBCZCCGXTYAHBX-NXLSWJSLSA-N	474.513	4.125	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1	102874193	ORDAOKPAQSHWKL-OBVHCKHUSA-N	487.387	4.323	30	40	JIEB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O	205691004	ROKQNLYEKJMVGZ-VXLYETTFSA-N	486.933	4.399	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c(C)c1	260736892	JHNMQFSTIQEWPG-FQEVSTJZSA-N	451.592	4.206	30	40	JIEB	
C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OC	408784016	RLZWMHKCQZJUMC-TYYSXUNWSA-N	468.575	4.138	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)C(=O)NC1=S	408903685	WHTHSEGKPRKEPE-SFQUDFHCSA-N	456.951	4.130	30	40	JIEB	
COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC#N	409281333	KZPQUBQTQDFSEW-UHFFFAOYSA-N	455.312	4.076	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc(OCc2ccc(Br)cc2)c1	409354919	ANPJVYYBINGBFH-UHFFFAOYSA-N	450.292	4.326	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2	2113553	RABTZPHNEZTNGC-QHCPKHFHSA-N	462.531	4.495	30	40	JIEB	
CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F	3103241	SCFVJZRDPFDMFG-QGZVFWFLSA-N	468.325	4.388	30	40	JIEB	
CCN(CC)C(=O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	3169361	GWXGLFADEFIKRP-MRXNPFEDSA-N	466.300	4.302	30	40	JIEB	
Cc1sc2ncn(/N=C/c3cc(Br)c(O)c(Br)c3)c(=O)c2c1C	3327088	JOGXTZVGCVDHTK-PTXOJBNSSA-N	457.147	4.188	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	4764714	OJCJFXYMQCHQGH-GNOCETLISA-N	467.562	4.184	30	40	JIEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1cccc([N+](=O)[O-])c1	8987665	PVLBBACCOIMTMV-OTOIZHKDSA-N	470.437	4.476	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	9260054	YNJCMYJLOXXIMW-KGENOOAVSA-N	462.502	4.170	30	40	JIEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc(-c2ccc3cc(OC)ccc3c2)nc2ccccc12	12539105	ROQUYRXTIXYKKW-UHFFFAOYSA-N	469.497	4.232	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)ccc1Cl	15223964	YSGBUGGZJUTBAQ-PZDTVJMCSA-N	452.894	4.308	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@H]2[C@H]1CC=CCC1	16577952	VEDYPZLIGYISIT-PPHZAIPVSA-N	473.621	4.369	30	40	JIEB	
COc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1OC	20558878	GCDPVIPJXJMLLU-HZHRSRAPSA-N	450.516	4.190	30	40	JIEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1	22110872	KKPQFHJFRSENHA-UHFFFAOYSA-N	462.323	4.351	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33658362	MDBHUSDIFFVFSQ-IBGZPJMESA-N	493.633	4.240	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1	33774639	TZUKOBYANCVAQU-FXFSXJFASA-N	489.594	4.176	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310479	YBCNEJUOOKCDIR-UIJGKTELSA-N	493.050	4.363	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1	102499605	BJXBWCRLQIHJAM-MRJHHRETSA-N	475.372	4.137	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1	102893961	MUDPXIDTBGCTGL-IUKMQXEJSA-N	471.509	4.478	30	40	JIEB	
CN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1ccc(N2CCOCC2)cc1	408928479	BXIDDRGLBZEVOU-XMFNYGHISA-N	474.380	4.225	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O	409123592	HLMFRNOPVOWKLD-GZTJUZNOSA-N	458.268	4.015	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccccc1	409147464	WTIJTVHPXPOVRI-LXDPFISSSA-N	455.555	4.303	30	40	JIEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1Cl	409196334	TYHUOIAFAWCCFQ-UTCJRWHESA-N	471.256	4.496	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)cc1	409313537	CHAVOYXHCFLUCA-CQSZACIVSA-N	472.339	4.236	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	409317609	RDDMLBPMZUMTKB-LBPRGKRZSA-N	492.757	4.499	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc([C@H](C)O)c3)C[C@H]1C)C2=O	604404668	IWUYODXNVYACPZ-VXMWWYGOSA-N	457.910	4.329	30	40	JIEB	biogenic
CCOC(=O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	717892	WIXQQNQJVNIZIL-SFHVURJKSA-N	478.726	4.244	30	40	JIEB	
FC(F)(F)/C(=N\c1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1	2689766	MIVCZYJSKKTDHK-UHFFFAOYSA-N	461.366	4.336	30	40	JIEB	
Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2Cl)cc1	3328184	LLIUZTAHJYORRL-VAWYXSNFSA-N	487.947	4.192	30	40	JIEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)n1	8917356	UUVKCCKJOZONGL-CQSZACIVSA-N	467.016	4.224	30	40	JIEB	
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1	9076178	AJSDOTSRKVQTHZ-YMSFFTPVSA-N	458.971	4.469	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1	9347919	RHFHFZIEXWEAFS-JOCHJYFZSA-N	484.512	4.349	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1cc2ccccc2o1	9426879	DWXBRNCRGHKFMP-UHFFFAOYSA-N	477.565	4.457	30	40	JIEB	
C=CCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1	9836875	OTHJJOPHZOTEAI-MRXNPFEDSA-N	495.586	4.078	30	40	JIEB	
CCCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1	13032145	NPCDENAXCMHARA-INIZCTEOSA-N	463.607	4.222	30	40	JIEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@H](C(=O)Nc3cc(Cl)ccc3Cl)S2)cc1	13423969	AZMPCEVRADTLPO-LHSRNITLSA-N	465.362	4.342	30	40	JIEB	
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)cc1	13424207	AJSDOTSRKVQTHZ-XZXCIOHHSA-N	458.971	4.469	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@H]3c2ccc(C(=O)O)cc2)cc1OC	18199496	MYOFKIVAODJDOG-GAJHUEQPSA-N	459.502	4.392	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	19848585	IOKMRQXKIALKLL-RUZDIDTESA-N	463.530	4.294	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1	20191947	IFFLKKZGIAIFAG-OAQYLSRUSA-N	491.371	4.295	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20233847	FGJLZFWEUWIMMY-XMMPIXPASA-N	466.578	4.322	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)C[C@@H](c3ccccc3)[C@@H]2C(=O)Nc2ccccc2)cc1	35327146	XJTZYILOGRLMRX-OJXQVVDGSA-N	491.613	4.213	30	40	JIEB	
C=CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OCC	36612804	JUPPCTQCBCEPTF-NRFANRHFSA-N	499.951	4.357	30	40	JIEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	100496635	WIFAQXPXHYQJTJ-MRJHHRETSA-N	451.862	4.326	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F	109040527	MNSKAZIVWHFROB-HNNXBMFYSA-N	498.540	4.042	30	40	JIEB	
N#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)c2ccccc12	226362891	DKBVZMBZZPVROH-UHFFFAOYSA-N	465.513	4.432	30	40	JIEB	
Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408968414	YRALPHFBDPKTBL-UUYOSTAYSA-N	479.343	4.097	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OCc2ccccc2)cc1	1073803	WMLGXZSGDAJFBA-NRFANRHFSA-N	461.514	4.144	30	40	JIEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12	2257925	SKKBCWLTYIYWGW-MUFRIFMGSA-N	458.566	4.113	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC	3655677	KDXZBHUGDGMADJ-RUZDIDTESA-N	476.573	4.480	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	8905230	ZOXOXTOFOXKQPZ-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O	9123933	OGCQUJBCAXDGBU-GOSISDBHSA-N	485.290	4.243	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1OC	9313432	SKPBHOCVOXAVMJ-QHCPKHFHSA-N	460.486	4.280	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@@H]21	9380139	DYIKFHWQXJRIJE-KALPRAJFSA-N	494.507	4.284	30	40	JIEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1	18890459	JPDXYCNYTBLFTB-UHFFFAOYSA-N	477.833	4.243	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	20436590	DGVCAMBFCCRTIR-VWLOTQADSA-N	496.604	4.356	30	40	JIEB	
C=CCOc1c(I)cc(/C=N\Nc2cccc(C(=O)O)c2)cc1OC	32705949	MFLYDQCONWBNRD-JAIQZWGSSA-N	452.248	4.009	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3cccnc3)c2c1	35165264	JDIJCRRSNSATKA-XMMPIXPASA-N	498.495	4.301	30	40	JIEB	
Cc1cccc(-c2noc(-c3sc4ncn(CC(=O)Nc5cccc(C#N)c5)c(=O)c4c3C)n2)c1	45971843	PCMXZWNNTQOULZ-UHFFFAOYSA-N	482.525	4.302	30	40	JIEB	
O=C(NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	97945205	HSZXWSFEBIXCLM-UHFFFAOYSA-N	494.223	4.055	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H](c2cccs2)N(C)C)ccc1O	102708677	NTXKVLXSTGSPLF-NFGHKGSMSA-N	484.599	4.248	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408966520	OYSYKXGAAPXOLQ-WOJGMQOQSA-N	476.938	4.191	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1OC	409145162	MUNFWJOQPJORQW-GKDARSLGSA-N	452.510	4.320	30	40	JIEB	
CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(OC)cc1	409146298	SKBCIMLEUZSHMW-UHFFFAOYSA-N	471.513	4.468	30	40	JIEB	
O=C(COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1F	409341655	FUDOUWMXJXHZIP-UHFFFAOYSA-N	482.471	4.294	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409360456	PRFZLITZLCGCJM-TXPKVOOTSA-N	476.046	4.396	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409361728	QTAAWUDVEXNZRP-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1ccc2c(c1)OCO2	409362706	GEKSYXPTNNZZSB-UHFFFAOYSA-N	494.301	4.055	30	40	JIEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1	3770222	VQXATCMPPPYQJB-RGFRMHDHSA-N	492.575	4.470	30	40	JIEB	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NCc2ccccc2C#N)cc1	9645257	HMYYWRBNUQCBBJ-UHFFFAOYSA-N	493.585	4.382	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1	11859619	ATRNFVLPZPTVNM-BPMVYWJCSA-N	497.573	4.356	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc(Br)c2)cc1	11914617	HBNVYVWXEZEFAL-HXUWFJFHSA-N	474.351	4.055	30	40	JIEB	
CC(C)c1ccc([C@H](C)NCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1	13061817	LKDRSJOVXGMZLD-IBGZPJMESA-N	470.639	4.350	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)nc1C	13548728	MRCMAWWNRNFZNF-MRXNPFEDSA-N	454.529	4.391	30	40	JIEB	
N#CCCN(C(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1F	16288457	VKQJHVIUTUDVLB-UHFFFAOYSA-N	451.479	4.243	30	40	JIEB	
O=C1/C([n+]2ccccc2)=C(\S)Nc2cccc(c2)S(=O)(=O)N2CCCC[C@@H]2Cc2ccc1cc2	17126997	DSIPMYNLXDTVCC-JOCHJYFZSA-O	492.646	4.124	30	40	JIEB	
COc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1O	32920993	QKKPHHPWCDCMJN-OYKKKHCWSA-N	472.465	4.427	30	40	JIEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1	66088889	JCJOFBIVJGYZRS-FQEVSTJZSA-N	474.351	4.463	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1	102644132	WGKHLERIZYYBMB-LEQIOXTRSA-N	477.948	4.372	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	408903675	WAVURSQGMKRJQS-LICLKQGHSA-N	456.951	4.049	30	40	JIEB	
C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I	409104022	IEWYGTNXYCTZFK-GZTJUZNOSA-N	478.261	4.088	30	40	JIEB	
CCOC(=O)COc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409295598	FIBZNYLXDQSKPE-UHFFFAOYSA-N	486.366	4.281	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1	409345456	IUBZUPIJNPEDFU-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C#N)cc3)c2)c(C)c1	603780226	XVHPSTXWMMPKQK-UHFFFAOYSA-N	455.561	4.085	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Br)s3)nnc12	3319685	XOJZSPUIEWGKEE-UHFFFAOYSA-N	461.366	4.029	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8934674	DBWDRNWABQDIHN-QHCPKHFHSA-N	484.980	4.039	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc(N3CCCC3=O)cc2)c1	8943406	FZVZLDHNZHPFTG-UHFFFAOYSA-N	484.581	4.346	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951468	VKBUPRCSCRHPIM-BTZNOAQDSA-N	463.516	4.430	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	9065882	HQKFCWREYBNEGV-QHCPKHFHSA-N	484.980	4.039	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354247	DEFVZBZFYOFTCV-MZNJEOGPSA-N	465.546	4.414	30	40	JIEB	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2cccc(Cl)c2Cl)S1)[C@H]1Cc2ccccc2C(=O)O1	12195092	DHTRCMXENYFBJK-IZKQXWRASA-N	462.358	4.281	30	40	JIEB	
C=CCn1c(SCC(=O)N(CC)C[C@@H]2COc3ccccc3O2)nc2sc(C)c(C)c2c1=O	12768441	WDLJGZOEVXKGNA-QGZVFWFLSA-N	485.631	4.041	30	40	JIEB	
N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1	14497661	SHWIULVNQVSSNJ-UHFFFAOYSA-N	452.561	4.109	30	40	JIEB	
C=CCOc1ccc(C(=O)[C@H]2C(c3cccc(OC)c3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1	15971643	FMGZMCAPKIAZLN-QDPGVEIFSA-N	484.508	4.350	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20441607	DLKIFKYVIQSLSM-RUZDIDTESA-N	496.604	4.411	30	40	JIEB	
CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1C#N	20469905	PVOSSTQIHGCKOJ-UHFFFAOYSA-N	481.537	4.037	30	40	JIEB	
Cc1cccc(-c2nc(/N=C(\O)C(=O)c3c(C)nn(-c4cccc(C(F)(F)F)c4)c3C)n[nH]2)n1	32912041	WMIVIVIEBHYYAK-UHFFFAOYSA-N	469.427	4.467	30	40	JIEB	
CC1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)CC1	96101579	JZXXXVHZESREPK-CLCOLTQESA-N	489.391	4.434	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319261	YWQYTKHILCGYSS-ILHTVEFGSA-N	485.675	4.075	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	102169241	TYMBTIAANABPGR-CJJGVWJISA-N	492.616	4.174	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102713961	XETVCYUSELDIOS-MOBKVPTQSA-N	464.474	4.025	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1O	408814941	QTTZJDQGCOQRRM-OQLLNIDSSA-N	461.301	4.493	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	409329424	FMZJLQMJXFIANW-OAQYLSRUSA-N	455.628	4.051	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O	409337389	YEECNEINAGZCCI-AWEZNQCLSA-N	483.322	4.475	30	40	JIEB	
CN(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1	2222656	LYQYUBUMBASJIN-AFUMVMLFSA-N	476.587	4.009	30	40	JIEB	
CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)CC1	4120562	RBVAWBSJVXBLDF-OEAKJJBVSA-N	475.343	4.262	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	9019074	YQKVHCFDGFYTCM-DEOSSOPVSA-N	498.645	4.392	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](c1cccs1)C2	12412433	NWHQRVOUICCRFL-XGRCMKMKSA-N	481.570	4.081	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(F)c2)cc1OC	15920277	RYHUYXOVIZUAEP-QFIPXVFZSA-N	451.450	4.257	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2)nc1C	17124010	SYDJZECKSUCKFV-IBGZPJMESA-N	478.526	4.338	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)c1	17137769	PANANUROZASJPJ-HSZRJFAPSA-N	451.567	4.099	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)C(C)C)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-]	57878084	IBZMYYKLGNDRSF-OAQYLSRUSA-N	451.479	4.241	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C	58175422	HVHIVAVBXLLHLR-ROUUACIJSA-N	451.596	4.397	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)c1ccccc1	101317462	WRJXDSQACVHMEK-OZKCNIJVSA-N	478.595	4.181	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1	102169850	CRSYXOQXMXHRQF-HOGKFDNTSA-N	456.970	4.358	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	102620005	PFVHXAZFURGMNZ-JBCNATCCSA-N	493.541	4.033	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(Cl)cc1	102872170	AFVNZSJHOYXJBX-COUQNMRISA-N	480.996	4.450	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1	102882902	UOTOFGPPOLRFDI-YDJIHCHBSA-N	450.516	4.403	30	40	JIEB	
Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1C	408961770	DWNRCCILZRAMFQ-HOEQWYPASA-N	494.310	4.237	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC	409080305	MYMPGZRZWVUMHP-GDNBJRDFSA-N	461.255	4.209	30	40	JIEB	
CC1=NOC(=O)/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1	409081065	JMPDLYXAOBLEAV-DHDCSXOGSA-N	456.701	4.186	30	40	JIEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	409100631	QYEWWPRQSZFPCC-OPEKNORGSA-N	473.848	4.254	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C	409342565	BSFXUGQJRIHVOI-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(C)cc1	409401072	ADRGYPREABZLMO-YHDSQAASSA-N	495.373	4.486	30	40	JIEB	
CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1	1784928	UVNGPWWIMOTGRV-GFCCVEGCSA-N	467.620	4.065	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C#N)n2Cc2ccccc2)c1	3428221	SCSUAFQDIXAZKE-KRWDZBQOSA-N	455.609	4.028	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1	4786987	IGVPHLJCKRIXCL-YCASGBEESA-N	467.562	4.184	30	40	JIEB	
C=CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCC	8694766	UQIQGWKYIQDOOP-LGUFXXKBSA-N	465.602	4.262	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C	9042846	MUSPMKMWEFKJFE-QGZVFWFLSA-N	452.488	4.231	30	40	JIEB	
CC(C)Cn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1N1CCOCC1	9579509	KOMYSLIRRABCCD-MRXNPFEDSA-N	488.683	4.092	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	12411613	WVKNGKBEFURGMZ-XAGSRLHESA-N	487.512	4.104	30	40	JIEB	
CO/N=C(\C)[C@]12ON=C(C(=O)OC)[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	13362119	HMAGMEFQRZUDPW-CLWRCWKWSA-N	486.609	4.427	30	40	JIEB	biogenic
Cc1c(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	16249443	JOTWVGXWDVCJPX-NTEUORMPSA-N	478.295	4.141	30	40	JIEB	
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccco1	21722540	BOKTYJGVJZPBKK-SANMLTNESA-N	459.502	4.476	30	40	JIEB	
COCc1cc(C)nc(N/N=C\c2cc(Br)c(O)c(Br)c2)c1C#N	36487771	ZONWXMJRDOQLST-SCDVKCJHSA-N	454.122	4.085	30	40	JIEB	
Cc1cc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)ccc1F	57428704	HTPITBWTRYZOMA-UHFFFAOYSA-N	450.520	4.497	30	40	JIEB	
Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O	57488927	IKRFPZPTSKCTPM-UHFFFAOYSA-N	450.520	4.497	30	40	JIEB	
C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1	64985763	DNUARHDDINRGJA-QHCPKHFHSA-N	484.961	4.500	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102511110	QQSPHTSHFSPCPG-NHFXJNLRSA-N	457.914	4.012	30	40	JIEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102926194	AYCADELHPSCOGM-HOGKFDNTSA-N	468.619	4.190	30	40	JIEB	
CC(C)c1cc(I)ccc1NC(=O)COC(=O)c1ccc(C#N)cc1F	409200199	HKJMYCGDVDOJAE-UHFFFAOYSA-N	466.250	4.221	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)C(=O)O)c2ccccc12	409308391	XCCSFEMNTLFOHH-ZDUSSCGKSA-N	467.323	4.258	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1	409364825	MLIXPQIFJAAMGJ-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1cccc(F)c1	409410107	YXPASYUOJJQNMF-LATRNWQMSA-N	469.310	4.308	30	40	JIEB	
COc1ccc(/C=N/n2cn[nH]c2=S)cc1COc1ccc(I)cc1	2788828	NCHDTKVAHZHAGP-AWQFTUOYSA-N	466.304	4.015	30	40	JIEB	
O=C(NCc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	8399279	CRSFRYNEYGWSIE-UHFFFAOYSA-N	479.217	4.473	30	40	JIEB	
Cc1cc(C)cc(/N=C(O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	8951712	JKXZBYSXJIGHFD-JVUOWDJMSA-N	496.548	4.215	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9379774	ADSYONFDAPWKNG-JOCHJYFZSA-N	460.442	4.395	30	40	JIEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1OC	12389789	KUIWHPZPQHMFLA-LRTDBIEQSA-N	466.469	4.214	30	40	JIEB	
COc1ccc([C@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC	12447568	HYTVOGWAHDOHAJ-BXAWWBQVSA-N	493.563	4.258	30	40	JIEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC	12467845	DRWBXNZUVWBRSM-QHCPKHFHSA-N	492.532	4.010	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc(Br)c1OCC(=O)N(C)C	13147878	AJTFDXRNYZEQQD-RUDMXATFSA-N	484.293	4.422	30	40	JIEB	
COc1ccc(C(=O)N2CCN(CCOc3ccc(/C=C/C(=O)c4ccccc4)cc3)CC2)cc1	13406675	RXWHMDVHONTTHX-CXUHLZMHSA-N	470.569	4.428	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)Nc3ccccc3)Nc3nc(C)cc(C)n3)c2c1	14671536	LHCUUGCQROMREE-UHFFFAOYSA-N	457.538	4.416	30	40	JIEB	
Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2cccs2)cc1	18212285	ZYSCZEZFRIPXFP-DEOSSOPVSA-N	479.627	4.235	30	40	JIEB	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154646	ASWADGFAXYRXSJ-DOMZBBRYSA-N	456.882	4.357	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C	34891038	FWYGUIJOKRGKLH-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2F)c(OCC)c1	59536159	UEVOXMCQRNRFGO-FOKLQQMPSA-N	454.365	4.384	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc2c(c1)OCCO2	96930867	FXPHWDXOYZHXNC-RSTPCFTMSA-N	459.955	4.400	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1	102513340	GWMCQGWWBZHCCM-YDJIHCHBSA-N	457.368	4.213	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C(=O)NC1=S	408903190	VJOTUDBZRAFGCO-KGENOOAVSA-N	473.510	4.140	30	40	JIEB	
O=C(O)c1ccc(COc2ccccc2/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1	408960813	OGZWRDORQMLIIU-QQXSKIMKSA-N	460.511	4.429	30	40	JIEB	
COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)O)c2)C2=C1CC(C)(C)CC2=O	409073419	YRSMOSFDRWZZKV-UHFFFAOYSA-N	481.589	4.482	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC#N	409222253	BHEYPJMXZIGJPC-ODLFYWEKSA-N	487.331	4.279	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	409246043	DBSYTLIDQNVENE-MHWRWJLKSA-N	461.699	4.220	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OC)c1	409294959	CMPDXBZPEQNCNH-UHFFFAOYSA-N	450.720	4.274	30	40	JIEB	
O=C(O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409304521	LJMFQMLUJNORMO-UHFFFAOYSA-N	484.424	4.064	30	40	JIEB	
C[C@H]1CCc2nc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c(C#N)cc2C1	688321	WMHXPURTMZRIJN-SGTLLEGYSA-N	456.365	4.265	30	40	JIEB	
CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1	2370966	UDPGWWMKHRUIDT-NJTIBFSMSA-N	455.562	4.024	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1	3169405	ZIYWSZPSDXYISH-SLEBQGDGSA-N	482.993	4.168	30	40	JIEB	
N#Cc1ccc(CSc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1	3322870	MGEFOAMDOOQFAJ-UHFFFAOYSA-N	499.643	4.129	30	40	JIEB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl	8606330	HNCFXRNCWJXZCY-NRFANRHFSA-N	467.905	4.023	30	40	JIEB	
CCC[C@@H](CC)COC(=O)C[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1	8959128	FEWDMBXPTQASKP-QGZVFWFLSA-O	459.438	4.488	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	9243962	DCYQNAAINFPDFO-NRFANRHFSA-N	464.474	4.100	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	9271364	UUZAAPIKLZWVFH-HSZRJFAPSA-N	452.551	4.012	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(F)cc1	9368405	PPCNCYFXNSAJAN-QGZVFWFLSA-N	467.570	4.226	30	40	JIEB	
CCOc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)cc1	9420119	PRWARSUHFPVMSF-UCQKPKSFSA-N	452.484	4.478	30	40	JIEB	
O=C(O)c1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(F)cc3)NCc3ccccc3)C2=O)cc1	18084190	BGSCNQAYGUXAAX-NRFANRHFSA-N	477.517	4.367	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(Cc2nc(-c3ccsc3)no2)CC1	22805040	UJTRELXEWLOKJP-INIZCTEOSA-N	496.662	4.145	30	40	JIEB	
C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	24991122	UAHSIXKAGMIULK-IRLDBZIGSA-N	496.658	4.455	30	40	JIEB	
COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc3ccccc3c2)cc(C#N)c1=O	32957760	BHZDYXJQGJIRLZ-UHFFFAOYSA-N	495.535	4.158	30	40	JIEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1Cl	32975453	LQSIUPNSSNLETI-HZPDHXFCSA-N	466.962	4.110	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3cccnc3)c2c1	35165266	JDIJCRRSNSATKA-DEOSSOPVSA-N	498.495	4.301	30	40	JIEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)ccc1O	100885227	RGLRJDQMSUJQLQ-HXUWFJFHSA-N	479.533	4.480	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)s1	102369113	MNPYSKPMGGUSSF-LFVOPCPISA-N	453.495	4.399	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1	102502623	GYXCLMCNUMVUQU-WOOAAIBNSA-N	477.786	4.476	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)s1	102741866	KSZHMOJBBPKEMX-SELCWUDQSA-N	456.955	4.122	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702718	PDJRHJQTIKENNT-NRFANRHFSA-N	459.926	4.448	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cc(OC)ccc2OC)c1	408702888	ULTUSEOXDSUQLD-QHCPKHFHSA-N	469.534	4.106	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1OCC(=O)O	408748792	HNWGHVMLEBILSR-CAOOACKPSA-N	477.882	4.002	30	40	JIEB	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O	408899338	ONYCMIABCPQKDC-WJDWOHSUSA-N	473.710	4.089	30	40	JIEB	
CCOC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br	409043334	DZFBXYLXGOHKBR-OUBWWKSTSA-N	469.151	4.105	30	40	JIEB	
CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC	409069522	VXHQXEIAMVLDHD-UHFFFAOYSA-N	453.535	4.372	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccccc1	409351563	UXJONHPWIDNCBD-XDHOZWIPSA-N	455.557	4.289	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(F)cc1	409366114	YWHUMXOEBZRMLH-UHFFFAOYSA-N	453.857	4.364	30	40	JIEB	
N#Cc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\CCc2ccccc2)cc1	3264846	KGRHIRTZYGCEFP-HLGGILSMSA-N	479.565	4.445	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	8400938	TYPLWLUENVQJGH-HSZRJFAPSA-N	477.634	4.308	30	40	JIEB	
CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/CCc3ccc(OC)c(OC)c3)NCC)C2=O)cc1	8854561	DECJJMBJJDXQOH-QHCPKHFHSA-N	499.633	4.066	30	40	JIEB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)c1	9310905	PEAOWOZGMWONEX-ZVHZXABRSA-N	451.482	4.421	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)ccc1O	12622533	PQLUFTVYOUFRKK-WSDLNYQXSA-N	476.898	4.209	30	40	JIEB	
CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1	13069031	JCZVMTQQWQYHGL-UHFFFAOYSA-N	457.596	4.252	30	40	JIEB	
CCN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	19827541	NNUYQRBKUIVHPF-MRXNPFEDSA-N	466.346	4.354	30	40	JIEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccc(F)cc1	59418270	HBCGKSPCIMXSRV-OGLMXYFKSA-N	491.571	4.245	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccccc1OCc1ccc(Br)cc1	409351360	VVQRZOCUZVUZKD-UHFFFAOYSA-N	450.292	4.326	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	1470351	KIUGISHAFNWHJH-OAQYLSRUSA-N	450.516	4.329	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc12	3294716	HLUXYEHEGLCNRH-UHFFFAOYSA-N	460.346	4.268	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9272794	ISFOSMTXLLROAO-NRFANRHFSA-N	459.414	4.282	30	40	JIEB	
CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	9576275	QKGULORSKRHSLS-GXHLCREISA-N	475.291	4.262	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)c(Cl)c1	9763549	JVEYBHIKFLIRDY-GUYLDNPGSA-N	452.319	4.282	30	40	JIEB	
COc1ccccc1CC/N=C/c1c(NCCc2ccccc2OC)nc2ccc(C)cn2c1=O	11666908	ZQSKAMLCDMFIOT-RDRPBHBLSA-N	470.573	4.336	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1	12411749	BBOWFRUIVGNEAM-WTNAPCKOSA-N	481.570	4.081	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC	12468618	ADIFTLAHWYYGFO-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	100410655	ZEGLUHLKNJEKIX-MOBKVPTQSA-N	494.931	4.383	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	101062645	ZLSYYNNEFYWWKO-UYTDBDHRSA-N	486.303	4.440	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294302	TWIZTOUVGOAWQD-HUPAGYGUSA-N	499.567	4.283	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102715134	KVJBARBUOVONAS-NXLSWJSLSA-N	450.579	4.464	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	252680023	USPHPIZIHYRRDU-HHLAWCBGSA-N	497.680	4.312	30	40	JIEB	biogenic
CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)ccc1OCC(N)=O	408960981	KSAYRNGXSPMXDL-CXUHLZMHSA-N	466.346	4.148	30	40	JIEB	
C#CCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2	409064386	PFVMGQMFJXRGES-UHFFFAOYSA-N	453.922	4.240	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12	409407626	NASKVVVCIFEXTB-QXVOXHNYSA-N	467.481	4.468	30	40	JIEB	
Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	1274321	LAFPPVCBGXZYSS-KKMKTNMSSA-N	472.892	4.366	30	40	JIEB	
COc1ccc2c(CCN/C(=N\C(=O)/C=C/c3ccccc3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758492	VNEOFLLDYOZJBA-FMIVXFBMSA-N	468.561	4.424	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccccc1F	9850269	AGFCOUZEZJWBOL-YXKKDJNZSA-N	455.511	4.149	30	40	JIEB	
CCOc1ccc(N/N=C2/C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)cc1	12275746	VOHKZXPHRPFNLT-LYBHJNIJSA-N	450.480	4.308	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc(Br)c3)c2c1	15920423	PGQWJMNHQFSQJB-NRFANRHFSA-N	469.335	4.466	30	40	JIEB	
Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O	16267887	BRGKRAYVUUXOBQ-MZJWZYIUSA-N	470.489	4.177	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccccc1F	20219783	DKJNGWVPWRXMAH-QHCPKHFHSA-N	464.541	4.092	30	40	JIEB	
CCOc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1	95471735	WGPKDDUKJLCCBB-OHYPFYFLSA-N	454.574	4.328	30	40	JIEB	
O=C(O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br	408931344	KIOYHWIANHAHOC-SSDVNMTOSA-N	498.171	4.262	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O	409133199	PDYXPUVDQVHGMV-GZTJUZNOSA-N	458.268	4.015	30	40	JIEB	
CCOC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl	409176671	UPZHLXPNQKILRQ-WUIRLBBUSA-N	485.923	4.266	30	40	JIEB	
Oc1ccc(Cl)cc1/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1	8402218	IJAOUFWEXFSAKQ-CVKSISIWSA-N	475.940	4.410	30	40	JIEB	
C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nnc1-c1ccc([N+](=O)[O-])cc1	9284204	KXTPSFQWPGALIY-UHFFFAOYSA-N	455.540	4.079	30	40	JIEB	
C=CCn1c(SCC(=O)NCCOc2ccccc2OC)nc2sc3c(c2c1=O)CC[C@H](C)C3	12893006	VINFLEPXNKOSTO-INIZCTEOSA-N	499.658	4.065	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(Br)cc1	13346835	MSIJTNXFQWNNBX-UHFFFAOYSA-N	473.352	4.323	30	40	JIEB	
N#Cc1c(NC2CCCCC2)nc(NCCCN2CCOCC2)c2c1CCN(Cc1ccccc1)C2	13511708	AUBNQENXDPNKPQ-UHFFFAOYSA-N	488.680	4.390	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(O)cc1	20290363	UQFNYTGYILMIJY-MZNJEOGPSA-N	464.562	4.026	30	40	JIEB	
O=C(OCc1ccccc1)[C@@H](CCc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	44136044	LZGKDPMCUWAKPE-JOCHJYFZSA-N	455.488	4.045	30	40	JIEB	in-vitro
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Cl)c2)s1	102607204	YIXHFXPXJFOVRU-LDQGIYSBSA-N	467.934	4.450	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)c1	102704776	AVYXXPYGKBVHNR-NHFXJNLRSA-N	465.303	4.479	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1	102877590	APJSGRYAHNTKJO-JBCNATCCSA-N	487.394	4.140	30	40	JIEB	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC	103029626	HYTVOGWAHDOHAJ-NSBPXKJOSA-N	493.563	4.258	30	40	JIEB	
C#CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2	409070124	DNAIJQPSCFRJJE-UHFFFAOYSA-N	498.373	4.349	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1C#N	409129283	FRJNTZTVOIEUQN-HSZRJFAPSA-N	474.513	4.000	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12	409309099	BKNXZWNBFYEEOC-UHFFFAOYSA-N	467.323	4.033	30	40	JIEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)OC	409405791	VLNRQJWPXQAFDU-GOSISDBHSA-N	471.513	4.285	30	40	JIEB	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	847285	UABKDDFOJCGEED-QFIPXVFZSA-N	454.479	4.167	30	40	JIEB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1)CCCC2	3310311	ZLRDRWVHWODMIO-UHFFFAOYSA-N	453.564	4.306	30	40	JIEB	
CCCCCCCCCCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C	8398534	VPVABSXKFMKJIN-UHFFFAOYSA-N	479.691	4.482	30	40	JIEB	biogenic
CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)c1	8400609	DMIIDXSDAPTVHQ-VAWYXSNFSA-N	464.499	4.227	30	40	JIEB	
COc1ccccc1N1CCN(c2oc(COc3cccc(Br)c3)nc2C#N)CC1	9186353	XQLPBAANPKJXCZ-UHFFFAOYSA-N	469.339	4.223	30	40	JIEB	
COc1ccc(-c2csc([C@@H](C#N)C(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC	9223645	GXRXCRZZXNTYAS-INIZCTEOSA-N	468.531	4.272	30	40	JIEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1	9283280	DIIRJAGNTGQJPL-UHFFFAOYSA-N	495.535	4.203	30	40	JIEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@H](C)O[C@H](C)C1	12531890	GONXLDSOLVIFKO-BGYRXZFFSA-N	478.618	4.438	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1	13017110	NOQKNABSKZNUIA-JOCHJYFZSA-N	485.407	4.295	30	40	JIEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1	13728035	GAHAITJEFJNRSV-KRWDZBQOSA-N	459.886	4.431	30	40	JIEB	
Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1	18063655	LRRYGCBEBJZKKP-UHFFFAOYSA-N	482.997	4.217	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20230982	PFSICEWEXIEBQA-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1sc(NC(=O)C(C)(C)C)cc1C	24108604	DBAGJPKCLYCVKZ-UHFFFAOYSA-N	457.552	4.153	30	40	JIEB	
C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	24991130	UAHSIXKAGMIULK-UNMCSNQZSA-N	496.658	4.455	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102564116	WABUPABAGCXXLJ-MOBKVPTQSA-N	460.442	4.373	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1C	102866523	NCUIOLAYTCILSF-HFEWCJDKSA-N	493.947	4.479	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102931955	ALUOJOCGSFHELY-ZHHPLPSFSA-N	490.516	4.092	30	40	JIEB	
CC1=C(C)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	118936369	HBFRBCZKKTVLPR-OGJZYBFDSA-N	454.607	4.381	30	40	JIEB	
CC(=O)[C@@H]1[C@@H](c2cccc(I)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12	231394099	SXSDSLKBZGCQBZ-NJYVYQBISA-N	465.294	4.407	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Br	408572170	QSFCRGXACHYVFN-IBGZPJMESA-N	473.352	4.460	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)S2)cc1	408952822	NBDXVQNAMVQRPI-LICLKQGHSA-N	477.336	4.203	30	40	JIEB	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccccc1	409087174	AYGXUOSUURTGBP-PDGQHHTCSA-N	469.902	4.461	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1cccc([N+](=O)[O-])c1	409347299	NYHYGONAVNXOFP-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1	409410034	SRTWPGMSLBWSEY-WAUQLWRWSA-N	476.916	4.108	30	40	JIEB	
N#Cc1nc2c(-c3nc4ccccc4n3Cc3ccccc3)c(N)n(C[C@@H]3CCCO3)c2nc1C#N	946904	JDQYXIRKTAAYQC-SFHVURJKSA-N	474.528	4.001	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12	3296081	FOPMPPVVVNBPHJ-OAHLLOKOSA-N	488.598	4.473	30	40	JIEB	aggregator
C#CCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OCC	8811977	OJCFJQCYYBGLEU-WSDLNYQXSA-N	468.722	4.479	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	9282192	BVOFXLJBRWCHKJ-HSZRJFAPSA-N	469.534	4.106	30	40	JIEB	
CCOC(=O)COc1cccc(/C=C2\S/C(=N/c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c1	9305097	PRVVZSQIPMMSCH-HMZKMOMNSA-N	482.558	4.428	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O	9459649	GOXRRMAMRPIUHV-VWLOTQADSA-N	487.508	4.341	30	40	JIEB	
CCOC(=O)N1C/C(=C/c2cc(OC)cc(OC)c2)C(=O)/C(=C/c2cc(OC)cc(OC)c2)C1	13135331	MOWMFRMLBWOHOH-NORIJPHCSA-N	467.518	4.229	30	40	JIEB	
CCc1ccc(OCC(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1	14730304	DUTBXCHJUOWFJK-UHFFFAOYSA-N	488.567	4.482	30	40	JIEB	
O=C1/C(=N\Nc2ccc(F)cc2)c2ccccc2N1CN1CCN(c2cccc(Cl)c2)CC1	20365543	NLJCCAMCYDIJAA-OLFWJLLRSA-N	463.944	4.422	30	40	JIEB	
Cc1ccccc1CS(=O)(=O)c1nnc(/N=C(\O)c2ccccc2Br)s1	27663679	VOBQXKJRCWCCSW-UHFFFAOYSA-N	452.355	4.219	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl	35877262	ZMNPDTCLQHCNDW-AJPKGMEUSA-N	452.334	4.170	30	40	JIEB	
COc1ccc(-c2noc(CCC(=O)Nc3sc4c(c3C#N)CCN(C(C)C)C4)n2)cc1	40150663	MBVZYJJIVALWHA-UHFFFAOYSA-N	451.552	4.016	30	40	JIEB	
Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(Br)cc1	48303057	GIYPQFBDMAVEHK-UHFFFAOYSA-N	456.369	4.263	30	40	JIEB	
CCc1n[nH]/c(=N\N=C2/S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2c2ccccc2)s1	227149885	TVGFPDSRDBDMFM-CMANMFDMSA-N	450.593	4.092	30	40	JIEB	
Cc1cccc(C)c1N=C1S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N1C	408962765	URJZSMUEDSLMDH-QAAICXCNSA-N	488.613	4.351	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(CCOC)c2C)C1=O	409139539	AZWRMLXBSUKLIB-ZHZULCJRSA-N	456.564	4.304	30	40	JIEB	
CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	409255176	KSKRDJWHHLJWSB-NKVSQWTQSA-N	488.709	4.477	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1	409333419	PCIUHNJUNCXASJ-HNNXBMFYSA-N	486.366	4.497	30	40	JIEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409353178	HUFFKLOXVLYLCO-UHFFFAOYSA-N	480.590	4.360	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC(C)C)c1	1531337082	JLQVRWIPFUTDEL-DHRITJCHSA-N	486.366	4.324	30	40	JIEB	
COc1ccc(N2CCN(c3oc(COc4ccc(Br)cc4)nc3C#N)CC2)cc1	934592	XHRBSMYTLDOSTG-UHFFFAOYSA-N	469.339	4.223	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	2771898	CJLDWGVRGQTMKV-BXKMTCNYSA-N	483.586	4.404	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12	9439789	VMRQAUOXTLCDHI-UHFFFAOYSA-N	452.426	4.477	30	40	JIEB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1C#N	9561805	RIFFAYBCOVXSIB-ZDUSSCGKSA-N	489.962	4.258	30	40	JIEB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1	9863070	YDXCHQVNSRMZCS-QHCPKHFHSA-N	474.609	4.029	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCc2ccccc2)c1	33834214	IGDLSJVZSKVZCI-HGMMTPDKSA-N	489.568	4.442	30	40	JIEB	
COCCN1C(=O)/C(=C\c2ccc(I)o2)S/C1=N/c1ccccc1	101634479	WRLNAWTWQGOVIL-YWUXTCLMSA-N	454.289	4.135	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102525913	ZNTSVYAKMCMLBZ-SBXHHDGASA-N	493.535	4.332	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2Cc2cccnc2)cc1	102749521	GQDQOXVINNONPK-AYWGPLOBSA-N	468.465	4.236	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1	102865849	ZRTSSALQRNOJPI-NHFXJNLRSA-N	465.303	4.479	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	205873145	GNMRMFNBVLSTCX-SFQUDFHCSA-N	495.395	4.071	30	40	JIEB	
O=C(O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc1Br	408749577	QTCJNIGTUMQZHF-VIZOYTHASA-N	467.728	4.458	30	40	JIEB	
C#CCOc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409297433	LBYAMVPDTPSLSU-UHFFFAOYSA-N	499.321	4.093	30	40	JIEB	
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	2246005	IKLDFGFQFCBBGC-IPPBACCNSA-N	483.463	4.026	30	40	JIEB	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1	6015652	LMICTRKQIUOENK-GKVSMKOHSA-N	469.497	4.404	30	40	JIEB	
CCSC(=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	8789822	VZCTZNVDQRNZSV-ZJUZSDNKSA-N	480.717	4.337	30	40	JIEB	biogenic
CN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1(C#N)CCCCC1	8824920	HNOGLVBUHYUOBL-UHFFFAOYSA-N	483.908	4.321	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8892656	FLLREUSGJIFSKT-QHCPKHFHSA-N	463.509	4.480	30	40	JIEB	
COc1ccc2c(c1)CCN1C3=C(C(=O)CC(C)(C)C3)/C(=N/NS(=O)(=O)c3ccc(C)cc3)C[C@H]21	8917837	PNHOUSZTBDOSSE-CDYOQBQLSA-N	493.629	4.284	30	40	JIEB	biogenic
C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1ccc(OC)cc1	9588360	JWXQTADREUMADK-UHFFFAOYSA-N	484.379	4.202	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N	9642002	STUYIRXBJKZCCY-UHFFFAOYSA-N	467.963	4.095	30	40	JIEB	
Nc1c(/C=N\c2c(C=O)ccc3c2C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O	13403016	GXABFOACEKACRG-VKVKMMGJSA-N	484.467	4.383	30	40	JIEB	
COC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC	59105920	QTQOTEYCWBILNI-CXUHLZMHSA-N	495.326	4.040	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(Cc2cccc(O)c2)C2CCC(O)CC2)n(Cc2ccccc2)c1C	62606657	REGPOJRSTVSUBW-UHFFFAOYSA-N	486.616	4.475	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100972976	JBYYVPDROQLHQU-YPYXJLKGSA-N	492.022	4.106	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	102884897	UCVSQLWUZUWZIB-NPJIAGGLSA-N	496.604	4.112	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl	102929673	WUIZAKXMPYLFSO-LFVOPCPISA-N	450.318	4.379	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\c2cccc3ccccc23)N(CCN2CCOCC2)C1=O)Nc1ccccc1	102961348	NJUOUNYJDPOKSL-HZVWYJMBSA-N	488.613	4.132	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	408801003	RAEHDQQZNYWEHI-QGOAFFKASA-N	471.307	4.079	30	40	JIEB	
Brc1cc(/C=N\c2cccc(I)c2)oc1N1CCOCC1	408842761	BCWOVYQXLWOEDB-ZDLGFXPLSA-N	461.097	4.234	30	40	JIEB	
Cc1cc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)ccc1I	408964476	COKJEKMJMADFMR-FMCGGJTJSA-N	493.370	4.405	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531180179	NODZJUOMPXFTKW-IDFPFIHXSA-N	486.366	4.279	30	40	JIEB	
CCOC(=O)COc1cccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1	1531227176	XICOESPIQDYACR-SQAVSUBZSA-N	486.366	4.497	30	40	JIEB	
O=C1N/C(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1	3083428	INWVIOBOTYOJKF-ZTJKHUJPSA-N	466.262	4.404	30	40	JIEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	4082892	BTUIUUQVFPIYQT-JOCHJYFZSA-N	472.568	4.152	30	40	JIEB	aggregator
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1C	8442057	IAYKBTPTBKDAKK-UHFFFAOYSA-N	473.961	4.226	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1	8920421	TYMRQTNWNVECIG-OAQYLSRUSA-N	451.910	4.214	30	40	JIEB	
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2	9281704	WPFYPVCUHWOYSH-VWLOTQADSA-N	486.490	4.412	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	9728234	HNPYEFPGNIJWNO-OAHLLOKOSA-N	477.556	4.452	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9969637	LOFPWLDXJRMOAL-VWLOTQADSA-N	486.524	4.420	30	40	JIEB	
N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F	10441169	FZTUWDBGGBFUKT-UHFFFAOYSA-N	454.483	4.328	30	40	JIEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12	11851746	QEOAZECFSDJWAX-CCVNUDIWSA-N	464.957	4.247	30	40	JIEB	
O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	12728419	HKVAIMNHXSOFMF-NMWGTECJSA-N	482.250	4.110	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	13043471	RAZDMTZBEYFSHK-UDGIJHFQSA-N	453.520	4.221	30	40	JIEB	
CCCCNS(=O)(=O)c1cccc(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1	15598134	UPXZAMIDVSAYGX-OUKQBFOZSA-N	450.564	4.285	30	40	JIEB	
COc1c(O)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1	16194639	UEVUXEVXMSLLPB-FWSOMWAYSA-N	450.411	4.109	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)cc1	16700813	XHSFVCZFHAKPKD-HSZRJFAPSA-N	451.519	4.265	30	40	JIEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(OC(F)(F)Cl)cc3)S2)cc1	100105686	JBQCDGFNZKRMIC-MNIOXQSLSA-N	497.907	4.231	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101503839	BCHJMJIYVPFNTN-MOBKVPTQSA-N	457.442	4.180	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	102493527	XGVWOAYSJPTOMN-HOGKFDNTSA-N	497.661	4.201	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(F)cc1	102574134	RKMXHCKHXNINTG-MRJHHRETSA-N	493.362	4.277	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(C)cc2)nc1C	102722168	HDNNQAVUWFHOOB-LFVOPCPISA-N	478.526	4.181	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)s1	102881720	CTBJFYFIAQDRFK-SELCWUDQSA-N	456.955	4.122	30	40	JIEB	
CCOC(=O)c1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2	408741571	MTVMVBRKZFTRQC-SWKNLOBNSA-N	490.006	4.223	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)O)c(Cl)c1	408792733	CFPXPJKIZJPDOZ-GOSISDBHSA-N	474.296	4.198	30	40	JIEB	
C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)c(I)o2)C1=O	408952239	LQAXWAJWMOGUPK-QFBUEOOFSA-N	454.083	4.258	30	40	JIEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1cccc2ccccc12	657347	GYCWNYKUSMNPEI-YZSQISJMSA-N	460.511	4.380	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1	8914630	RBUSFFACJKVXQM-MRJHHRETSA-N	491.371	4.138	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	8926817	YPIWATYFUDWSHR-VWLOTQADSA-N	478.589	4.119	30	40	JIEB	
N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1	9285774	VXPJPGSLJSBUJW-UHFFFAOYSA-N	461.528	4.327	30	40	JIEB	
N#CCn1c(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)nc2ccccc2c1=O	9532253	DFEJALMPZJTXEH-GOSISDBHSA-N	492.992	4.303	30	40	JIEB	
Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2cccs2)cc1	12710453	VPPQXGMBDATADI-XMMPIXPASA-N	479.627	4.235	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12873926	DXDKYFIPLDXNTI-MEHJVQCWSA-N	498.664	4.302	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(I)cc3)c2C#N)C1	14276428	GMMYCEWVVWUOJW-SNVBAGLBSA-N	481.384	4.476	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Cl)cc2)cc1	16975510	SRYXGZZMKOYZON-NRFANRHFSA-N	482.945	4.079	30	40	JIEB	
C[C@@H](/N=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O	82067987	LMCQTXGETVCEFF-YXYQAXARSA-N	486.116	4.005	30	40	JIEB	
CC[C@@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21	101261961	LPSNVXYIFHFTSR-QVSOQEKDSA-N	488.034	4.133	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OC(C)C	102377694	AWIILUCEAGYMKP-NPJIAGGLSA-N	496.579	4.065	30	40	JIEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1	223320918	OSAGCHIBLXEAIF-HHHXNRCGSA-N	458.558	4.319	30	40	JIEB	
Cc1cc(N2CCOCC2)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409291074	BSCPMAMCGQIEGC-UHFFFAOYSA-N	483.410	4.484	30	40	JIEB	
CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O	1531217830	SXVUFPUNBLATTJ-KSEXSDGBSA-N	489.326	4.351	30	40	JIEB	
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1897872	ZTGMDRQUEKXKBL-OCSSWDANSA-N	464.529	4.117	30	40	JIEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)cc1	2247936	VGMUOOLGFOPZDK-RWPZCVJISA-N	470.558	4.092	30	40	JIEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1	9420370	KPMYLLLHBZFJIX-FMCGGJTJSA-N	468.483	4.096	30	40	JIEB	
Cc1ccc(-n2c(SCC(=O)c3cn(CCC#N)c4ccccc34)nnc2N2CCOCC2)cc1	10037272	KGIRULXFKMBTTB-UHFFFAOYSA-N	486.601	4.256	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(O)c2)cc1OC	15920308	XSAGYYXGTKXLMQ-XMMPIXPASA-N	477.488	4.370	30	40	JIEB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N=C(\S)Nc1c(CC)cccc1CC	16958444	OSSLYUMHLCFWGA-XDJHFCHBSA-N	450.564	4.359	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1ccc(Br)cc1	72332727	PSWKINOWRANDQZ-HXUWFJFHSA-N	464.323	4.453	30	40	JIEB	
COC(=O)COc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100056078	MANRXDZVFKNMLF-QFIPXVFZSA-N	456.535	4.098	30	40	JIEB	biogenic
O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2cccc(Cl)c2)NC1=O	408748574	FJRYBKWLBSHOAL-GIDUJCDVSA-N	467.728	4.458	30	40	JIEB	
COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	408941687	PIXMAWVCRYNCCV-VIZOYTHASA-N	494.241	4.103	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)OC)S2)cc1	408951256	ILOKVTVWHULHNF-WOJGMQOQSA-N	491.363	4.291	30	40	JIEB	
C#CCOc1c(Br)cc([C@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OC	409376737	AQARZWHAZGZFPB-KRWDZBQOSA-N	463.353	4.238	30	40	JIEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(OC)cc2OC)cc1)N1C(=O)c2ccccc2C1=O	825136	YRCQCAPRPXIUTK-ZCGOLBPFSA-N	486.524	4.225	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1	6407836	ODRADZQJCFAUHA-DWXRJYCRSA-N	481.545	4.156	30	40	JIEB	
Cn1nc(-c2ccccc2)s/c1=N/N=C1\C=C(C(=O)Nc2ccccc2)C(=O)c2ccccc21	8448398	OVHCHZINEAFRRK-VWNDIPOASA-N	465.538	4.215	30	40	JIEB	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3c(Cl)cccc3Cl)nc(N3CCOCC3)n2)c1	8872922	ANBKKLXEIAFNHB-FSJBWODESA-N	489.323	4.113	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)ccc1O	13123303	HDWLOUQIUSCUEJ-QKFKETGDSA-N	461.470	4.096	30	40	JIEB	
C#CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC	13567260	AVQGVGGODZARHQ-QUGAMOGWSA-N	471.557	4.263	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1	16805732	YVCZTUDPTFBLKJ-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC	20150044	PEHDOSCZFDTPAX-OAQYLSRUSA-N	487.622	4.087	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20266883	NURIUPFTKVYABU-VWLOTQADSA-N	496.604	4.411	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1	20358210	LJPZMMARTFZUPP-XMMPIXPASA-N	466.578	4.347	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634706	HODZTDGDDJUWTH-DZNXQGIDSA-N	469.415	4.228	30	40	JIEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2cc1OC	44167468	VUDVPZWOLLJJPQ-UHFFFAOYSA-N	464.953	4.310	30	40	JIEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1Cl	59462523	XYJMMPJMSAJJTF-FSJBWODESA-N	489.323	4.113	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973824	SEAKRDOBSLQMHP-RSXNERHXSA-N	478.979	4.204	30	40	JIEB	
CCCCCCCCCCCCCCCCC(=O)O[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)O	101040794	ATFRKXJEEHZLCP-PMACEKPBSA-N	468.678	4.454	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O	101219087	AYQKTYNIBDAWFS-LRJXLTTPSA-N	479.583	4.217	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101313323	OQBQLRLTAASDNT-NXLSWJSLSA-N	457.530	4.268	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)nc1C	102715311	PRNZFAFXNSEYGN-HVESIFNPSA-N	452.463	4.004	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)nc1C	102733833	MEHRLQVRCGWYDP-GHNGSUTGSA-N	466.490	4.312	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102801415	LJVJAPXHUFXDFT-SELCWUDQSA-N	493.497	4.163	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102918886	MMYNSSAHHMGSMA-IADYIPOJSA-N	459.937	4.414	30	40	JIEB	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5	102996856	YWZDAAWBEIZRMC-GBQNYCKYSA-N	467.606	4.252	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2sc(C)c(C)c2c1=O	108873123	WRLOXSVHKSBWGG-IWCQGFGOSA-N	474.652	4.003	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	252679183	JDITZWADFKGZGB-QQVLOQFUSA-N	484.637	4.057	30	40	JIEB	biogenic
N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O	408917833	BTFRRMRKQKHVQA-YCIYHOANSA-N	455.311	4.461	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O	409124724	KHDDKCOWWOJQAF-LDADJPATSA-N	474.298	4.257	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccccc1C#N	409405488	NYUSMCKIIROOFM-WJQBNGMASA-N	481.552	4.405	30	40	JIEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c([N+](=O)[O-])cc1OC	1531128381	GGNBAMLPHHIKEE-KSEXSDGBSA-N	489.326	4.264	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F	2263709	GGBHEDJWPVQVCG-RUZDIDTESA-N	470.491	4.446	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1[C@@H]1COc2ccccc2O1	8725811	BQCCQFVSTFMWGP-IERDGZPVSA-N	465.579	4.162	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OCc1ccccc1	9176934	LELFGBUJKLSGQE-AREMUKBSSA-N	485.584	4.499	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(OCc2ccccc2)cc1	9210432	WPIZPFJFUKFIKL-MHZLTWQESA-N	498.579	4.176	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1	9358855	MGVALWJBXOJGQK-XMMPIXPASA-N	482.577	4.110	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	9994279	WUVBMKVCSFHTAQ-XMMPIXPASA-N	499.007	4.348	30	40	JIEB	
CCCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	11690835	IJFIPAYPBVFCEG-QXYUWCSOSA-N	471.948	4.424	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccc(Cl)cc1Cl	13129298	NIGVMZVHKWMBOB-UHFFFAOYSA-N	468.391	4.329	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	14135048	NJFVKMWDAQITBB-ZKKFKWFVSA-N	458.311	4.199	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(F)cc1	20219791	GDRYWYAYBJTCSU-QHCPKHFHSA-N	464.541	4.092	30	40	JIEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(C(F)(F)F)cc(=O)oc4c1)N(C)CC3)OCO2	20411972	OASLOYFPHBGTSZ-SFHVURJKSA-N	487.430	4.161	30	40	JIEB	biogenic
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccncc1	21722588	XHLIOXWBKRVWCY-MHZLTWQESA-N	470.529	4.278	30	40	JIEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1	27743509	SKJGBWWTINGUGD-SFHVURJKSA-N	454.375	4.388	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1	35982454	LAVDJFUHASBANQ-UHFFFAOYSA-N	485.569	4.262	30	40	JIEB	
C[C@]12CCC[C@@]3(C)O[C@@]13C[C@@H]1[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2	61992811	VAHQZWVSRMRMDP-YHGKRWFNSA-N	478.555	4.497	30	40	JIEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102494822	CHQLNUBOGQYXEM-NPJIAGGLSA-N	488.540	4.428	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(I)cc1	102878573	HWTXVPGEIXCBHG-WOOAAIBNSA-N	491.325	4.058	30	40	JIEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102892245	QETOEYWJALGRFZ-YJBPAFNHSA-N	478.589	4.172	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OCC)cc3)cc2)SC1=S	408571213	AEUKEXNOEVHWBT-ZHZULCJRSA-N	454.573	4.490	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1	408629751	HHPSCWJRVFIJKA-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC#N	408853919	ZUNCDYPGMVLHGP-XDHOZWIPSA-N	494.345	4.363	30	40	JIEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCC(=O)O	409068557	HDCZISFXKAJMFB-QPJQQBGISA-N	492.204	4.294	30	40	JIEB	
CC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccc(Cl)cc3)n2)c(C#N)c1C	409386725	XAXRGGURSFXVSW-UHFFFAOYSA-N	461.956	4.212	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)=O	1531259128	VEEDLYOHXBKIRH-ZMOGYAJESA-N	472.339	4.318	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2scc(-c3ccccc3)c2c1=O	2617963	WOZOKGMCJCIHQE-QHCPKHFHSA-N	452.605	4.458	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc(Br)cc1C	9196537	INBLUYDKKNQEOC-UHFFFAOYSA-N	472.339	4.410	30	40	JIEB	
C#CCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC	10119133	HJVQAUNAEIKYSR-YDZHTSKRSA-N	468.722	4.479	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2ccc(/C=N/Nc3nc(C)cc(COC)c3C#N)cc2)c1C#N	12445169	BEWDQQIYGMOLII-HZUVFDMRSA-N	482.548	4.022	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sccc2C(=O)OCC)nc2cc(Cl)ccc2c1=O	12781596	IJRAMQUJPFKNRB-UHFFFAOYSA-N	463.968	4.205	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1OC	20133464	MOONCVIZTHKLFH-HSZRJFAPSA-N	478.545	4.370	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(OC)c(OC)c1	20310733	ORLHYBLQUHQOPN-XMMPIXPASA-N	482.577	4.028	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20392703	JGISNTXCYDWYOF-RUZDIDTESA-N	496.604	4.269	30	40	JIEB	
C#CCn1cnc(-c2ccccc2)c1NC(=O)[C@@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1	62590168	OOPOUUWIRFIWTQ-LJQANCHMSA-N	478.499	4.276	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311421	UBPKQFIVADCUSY-DULHLBTOSA-N	460.543	4.277	30	40	JIEB	
O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1cc2ccccc2oc1=O	101637726	DYQUQIQNJUJDAZ-YYADALCUSA-N	460.287	4.400	30	40	JIEB	
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)O)c2=O)cc1	108448056	UQLVFVQXDSKGMA-OAQYLSRUSA-N	473.566	4.381	30	40	JIEB	biogenic
COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(Br)c1OCC#N	408815462	RJGNYBHKYFDHLI-UHFFFAOYSA-N	463.308	4.262	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cccc1C	409355480	DADDFUIABVCSCX-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	409362958	HNVMQJTVLUZINZ-IBGZPJMESA-N	484.651	4.395	30	40	JIEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)c1	1293632	CBHSGHSGNNBANA-DVCONVQISA-N	462.369	4.438	30	40	JIEB	
C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2385175	LSWLYMQUSCDGHA-UPKQYBOFSA-N	463.545	4.195	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccccc1F	3288128	LYYSXEUXMVRQCC-UHFFFAOYSA-N	481.867	4.164	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21	8922477	FEACXMXVXUFKFP-SKZDWMOJSA-N	455.510	4.255	30	40	JIEB	
COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1ccc(Br)cc1Br	9437949	MEGWBRSZZALXPE-SNVBAGLBSA-N	454.118	4.498	30	40	JIEB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13062743	CTHZFRVARBACQC-UHFFFAOYSA-N	463.987	4.387	30	40	JIEB	
O=C1Nc2cc(C(=O)N3CCN(c4ccco4)CC3)ccc2N/C1=C\C(=O)c1ccc(Cl)cc1	16430299	AMZBWRMYXMSXCM-QNGOZBTKSA-N	476.920	4.026	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2C2CCCCC2)cc1	16662866	SCXBCSFYCYGAEN-JXDROGBKSA-N	485.631	4.345	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1ccc(F)cc1	20309955	AYWJUYFLXZDNLC-QHCPKHFHSA-N	454.542	4.458	30	40	JIEB	
C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)Nc1cccc(Cl)c1	35683075	CQGOSZKCUDETEB-GDLZYMKVSA-N	493.814	4.217	30	40	JIEB	
C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)c(OC)c1	101231595	TZZIRQYYFOXOEL-LFVOPCPISA-N	458.308	4.074	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319215	NHJGTRMLGFTTOT-LYZDYTFKSA-N	477.696	4.413	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1C	102490351	APLKXRAPUUXSKX-JBCNATCCSA-N	487.394	4.140	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1OC	102675013	ZCGAMLBESWIQRN-HJFSGKHBSA-N	478.526	4.110	30	40	JIEB	
Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102892765	FRHLBVDDTLQUFS-JBCNATCCSA-N	459.414	4.438	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920208	XETUFARDVONIPK-SWKFRHMKSA-N	461.472	4.039	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl	102934989	QJQQUDXOKFAWGR-JBCNATCCSA-N	460.933	4.251	30	40	JIEB	
N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1	226007918	UHOUTIIYPPEQFG-UHFFFAOYSA-N	463.534	4.210	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	409135323	YIOMNUBIMGXIGS-LJQANCHMSA-N	493.585	4.188	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Cl	409283102	QZKBCQWOHGUTNW-UHFFFAOYSA-N	450.720	4.274	30	40	JIEB	
COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O	409295912	GLEBZTRHFCVPNW-UHFFFAOYSA-N	499.479	4.173	30	40	JIEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C	409307833	VFAAZCDKQBAWLC-UHFFFAOYSA-N	460.328	4.154	30	40	JIEB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NS(=O)(=O)c1ccc(C#N)cc1	514305432	XLCJFUFGIXMBOO-UHFFFAOYSA-N	495.504	4.487	30	40	JIEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O	1531384605	IWUKRBRDLOYBIS-CVKSISIWSA-N	472.457	4.178	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9071778	KISYHLRYPLBUMK-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1	9320221	YFVPNIZBGXEEMC-QFIPXVFZSA-N	460.442	4.395	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	9339582	VJNHCVZYZFOULA-NPJIAGGLSA-N	478.589	4.414	30	40	JIEB	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCOCC1	9483316	KTMGELLTFIOZTI-HHHXNRCGSA-N	475.589	4.170	30	40	JIEB	
N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1	12564099	FUUDXFBOBYWUDI-UHFFFAOYSA-N	467.595	4.367	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(N(C)C)cc2)cc1OC	18197108	ARPVDVXXZDYFOY-AOMKIAJQSA-N	460.534	4.157	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1	20189648	IQAZIBCJCJLXNU-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	20230000	MPSQZLAFFJOSJD-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101864265	OKIXUCDJNVUARE-AYWGPLOBSA-N	481.549	4.003	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1	138506879	GDALDTMGNWGZOM-FOPRYUNUSA-N	496.000	4.388	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1ccc(Cl)cc1	408582713	PJOWHCSWNDHRII-UHFFFAOYSA-N	473.027	4.270	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1	408997674	NYINTLGHHGCMHA-RGEXLXHISA-N	453.516	4.172	30	40	JIEB	
COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	409007763	QSBMBOGRYYBDQH-WKULSOCRSA-N	492.645	4.348	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	409034672	NRRAUNCKWUGEAP-UHFFFAOYSA-N	470.522	4.149	30	40	JIEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C1=O	409171568	DRJNTRHJSGZBJY-GIDUJCDVSA-N	460.265	4.171	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1	409303903	IKRGGCMOFXTTTB-UHFFFAOYSA-N	465.307	4.093	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409355383	CCZPCLZSMQJRNS-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	9404149	MZCTWXWTCXBHBM-INIZCTEOSA-N	455.605	4.360	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1	9846460	NGIMZGNHNOOJNV-FNWSHLARSA-N	459.955	4.497	30	40	JIEB	
N#Cc1c(COC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cn2ccccc12	10190321	FKVSUDQZOPFUHQ-UHFFFAOYSA-N	482.949	4.303	30	40	JIEB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	12140040	UVOAAKVYKQYWNF-INIZCTEOSA-N	466.588	4.497	30	40	JIEB	
COc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)c([N+](=O)[O-])c1	12275686	IHQUJLQBFYLTOZ-CLCOLTQESA-N	450.480	4.226	30	40	JIEB	
CC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	12418435	OEVAXQLYFUYSEB-PMACEKPBSA-N	499.658	4.311	30	40	JIEB	biogenic
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1	15029840	ADJHLXVDSQHNET-UHFFFAOYSA-N	452.363	4.099	30	40	JIEB	
CN/C(=N\c1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O	18006931	OVKYSVYSRYYCNU-QGZVFWFLSA-N	451.470	4.474	30	40	JIEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1	24613585	PHXCIQZPFLKJNX-UHFFFAOYSA-N	466.962	4.224	30	40	JIEB	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	31460001	CWGBIWRWBCYASK-LMHNVORZSA-N	452.547	4.217	30	40	JIEB	biogenic,in-vitro
COc1ccc2nc(SCC(=O)Nc3c(C#N)c4c(n3C[C@@H]3CCCO3)CCCC4)[nH]c2c1	33143634	BIZBWWGTKSLAMT-INIZCTEOSA-N	465.579	4.033	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1OC	102607938	ZCGAMLBESWIQRN-CGOGNACUSA-N	478.526	4.110	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1Br	408802721	GNFATKYKQCHQMC-LFIBNONCSA-N	455.308	4.297	30	40	JIEB	
CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(CCCOC)C1=O	408930847	CUSNITHGLWFVBG-MZHDSZJTSA-N	454.548	4.269	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O	409139407	APQUTVSXFULAJD-WOJGMQOQSA-N	457.324	4.424	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409357807	KGORURWPMQZMMS-CYBMUJFWSA-N	477.015	4.104	30	40	JIEB	
C=CCOc1c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531254692	CGHMJZOJBNPWPI-YDZHTSKRSA-N	471.311	4.467	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc4ccccc4n3)C(=O)N2CC)cc1	8834148	HFGHPLBUAQODRE-VLYZUMCXSA-N	451.573	4.478	30	40	JIEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	8838104	FXCIWIGDNQURRF-QHCPKHFHSA-N	478.980	4.364	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9312818	KAQZYMDVPPDKQO-VOIUYBSRSA-N	458.514	4.448	30	40	JIEB	
N#CCCN(C(=O)CSc1nc(C(F)(F)F)nc2ccccc12)c1ccc2c(c1)OCCO2	13016125	IMNIWYINWIWBES-UHFFFAOYSA-N	474.464	4.459	30	40	JIEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1	13786209	LAIANBRHVWSHKC-HAVVHWLPSA-N	472.570	4.407	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCCC3)n2)cc1	14921309	HVKKYMGSHFRVKB-WSDLNYQXSA-N	499.329	4.038	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)c1	32507376	DHTDXIFIUYZECQ-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1	33412073	WJMQRKLIQCLVBC-FXFSXJFASA-N	489.594	4.176	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(OC)c(OCC(=O)Nc3ccccc3)cc2Br)C(=O)N1C	59105112	BJMWYLYTMUCWON-XQGMVTDFSA-N	490.379	4.007	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918170	RYIKRLYYCPRGED-HLAWJBBLSA-N	480.517	4.236	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101503837	BCHJMJIYVPFNTN-HOGKFDNTSA-N	457.442	4.180	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21	102658072	VHTANXRXUWMKMN-DARPEHSRSA-N	453.283	4.263	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1	102925661	GFRCVJQJNIJWJL-HFEWCJDKSA-N	475.936	4.005	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)s1	224755553	UGIKAXMSOXXJGZ-UHFFFAOYSA-N	478.596	4.174	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1Cl	226083367	QEOYBVXDQHTLEE-UHFFFAOYSA-N	485.949	4.233	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	408702542	JTIJORUUHPYMRX-OTOIZHKDSA-N	450.491	4.388	30	40	JIEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O	408821119	CRNYXKLOZSWGFM-PCLIKHOPSA-N	496.519	4.261	30	40	JIEB	
COc1cc(N2CCCCC2)c(OC)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409277856	CYEZMZFBEBVSJW-UHFFFAOYSA-N	485.382	4.357	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409296755	RHQOGYMRUMARRC-UHFFFAOYSA-N	478.505	4.177	30	40	JIEB	
N#Cc1ccccc1COc1cccc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c1	557715090	BACMBPHEIDRTOC-XMMPIXPASA-N	466.501	4.145	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	8763628	AVQXLCGZVSDXBE-YISMEOAQSA-N	493.404	4.305	30	40	JIEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1	9433823	JGPTXWPFRRQHQA-QFIPXVFZSA-N	455.518	4.253	30	40	JIEB	
CCN(Cc1ccccc1)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	9489351	DCOQHIGWBMNLNO-XMMPIXPASA-N	498.627	4.311	30	40	JIEB	
C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(Cl)cc1	16136558	IXQYWOOGUWRLBH-CACIFTLBSA-N	479.787	4.443	30	40	JIEB	
C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2ccccc2C(F)(F)F)c1=S	16769636	PCXMPAQAJJKNGW-UHFFFAOYSA-N	473.484	4.051	30	40	JIEB	
Cc1nc(/N=C(/N=C(\O)c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc12	18178828	JVFKRUICJZXFOS-UHFFFAOYSA-N	499.443	4.177	30	40	JIEB	biogenic
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)CC1	20663700	YOBJEZLNPKVTRJ-MTJSOVHGSA-N	469.335	4.265	30	40	JIEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1O	20744692	BGXFHCGYBMBBPC-MPBGBICISA-N	468.897	4.425	30	40	JIEB	
COc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1OC	59959496	GVXYYNPWSNVIHZ-UPJKQUEQSA-N	474.517	4.379	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]23)cc1	96021749	XDPZRTZZFOLITE-XANJAXJYSA-N	463.571	4.371	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C	102175375	FZAWKHRYLWBSRT-NXLSWJSLSA-N	466.578	4.109	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102650488	MBSJWFMENOXLFU-WZLGSTDNSA-N	465.546	4.257	30	40	JIEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408530327	DZNKMZOVZKHRCP-ZDUSSCGKSA-N	484.228	4.078	30	40	JIEB	
COc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc(I)c1OCC(=O)O	408904848	PMDRJKSRKVVGQY-FBCYGCLPSA-N	490.637	4.075	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12	707351	IIDIQRVWHGMZOE-URFUVCHWSA-N	472.338	4.373	30	40	JIEB	
CCOc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OCC(=O)N(C)C	2661839	DRXGEBOTPNNXKB-IEZZLOSFSA-N	457.530	4.258	30	40	JIEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1cccc(C(F)(F)F)c1	8824850	BDXDJCNNGYFUQU-UHFFFAOYSA-N	491.495	4.066	30	40	JIEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C	8918627	KCHDMFBZVUPXBR-WJLDUAMLSA-N	493.648	4.353	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccc(F)cc3)Nc3nc(C)cc(C)n3)c2c1	14729809	AFCXFDMVNNICJG-UHFFFAOYSA-N	460.513	4.163	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2c[nH]c3ccccc23)nc2sc3c(c2c1=O)CCC3	18352358	HNNPGRFCJMAZLR-UHFFFAOYSA-N	464.616	4.065	30	40	JIEB	
CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(OC)cc(OC)c4)CC3)c2c1	44167693	NHXZMDDHLWYBOM-UHFFFAOYSA-N	460.534	4.377	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	102506402	GGNPKZIYICYITR-WOOAAIBNSA-N	478.457	4.441	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1	102892289	HMCSIAVNOIEIEZ-NPJIAGGLSA-N	455.510	4.431	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102896880	JPHRGWHNXAINQY-NXLSWJSLSA-N	459.473	4.261	30	40	JIEB	
Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(Br)cc3)o2)cc1	408720651	BCBATHQIWDVBMY-MYKKPKGFSA-N	494.284	4.208	30	40	JIEB	
C#CCOc1ccc(Br)cc1C[C@H]1SC(=S)N(CCc2ccccc2)C1=O	409162734	ZGUDBPHVWHXKPF-LJQANCHMSA-N	460.418	4.475	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CCC)C2=O)cc1OC	409229473	POJVKCFKFSJMHP-UVTDQMKNSA-N	459.305	4.311	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O	409301147	ZXRDFLROWNICDV-UHFFFAOYSA-N	492.757	4.456	30	40	JIEB	
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	1531385564	NHNZULOEUMJBAG-FSJBWODESA-N	465.263	4.322	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1	1460071	SQXGPCUEEPWHLF-XFEVJDRUSA-N	467.562	4.184	30	40	JIEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br	2077189	OTCFMVQEAFUVJD-YBFXNURJSA-N	474.174	4.089	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc(F)cc2F)cc(Br)c1OCC(=O)N(C)C	8718458	ZFIJIOXKTKKYJA-AUEPDCJTSA-N	456.287	4.039	30	40	JIEB	
C=C(C)Cc1c(O[C@@H](C)C(=O)NCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764651	RBLJTYPKFGMNKV-KRWDZBQOSA-N	469.541	4.240	30	40	JIEB	biogenic
Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)Nc3ccccc3C#N)[C@H]2c2cccs2)cc1	9602107	GKNIBNZBMPFVLZ-DVECYGJZSA-N	459.527	4.204	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)sc2c1CCC2	13117345	JYWVIPRVKCLZRS-INIZCTEOSA-N	483.594	4.416	30	40	JIEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(C)c12	13623742	URBFCBIYTDXXLQ-UHFFFAOYSA-N	476.573	4.378	30	40	JIEB	
Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150098	DMBXPVISTQGFRK-DEOSSOPVSA-N	460.530	4.042	30	40	JIEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc(OC)c1O	100888164	FYZBOMJNUKOGNF-FQEVSTJZSA-N	491.569	4.350	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1	102651570	DFVNKKBCEGHVBS-RPUIFAKWSA-N	456.498	4.036	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1nc(C)cs1	108978322	DBDQDHAVTCAVEK-UHFFFAOYSA-N	459.597	4.246	30	40	JIEB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	110549820	CDFAQIZRLYQCEQ-WHWRDJHUSA-N	476.339	4.324	30	40	JIEB	
CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCCN3CCOCC3)C1=O)OCO2	254800053	DJJMZEYRPQUYQG-GUGSDYAWSA-N	495.601	4.140	30	40	JIEB	
O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc([N+](=O)[O-])cc1	408749714	SEXGLZZHYHEJLT-RIYZIHGNSA-N	451.245	4.091	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC	408873613	TUXONMMEYKCEPC-ATVHPVEESA-N	497.345	4.089	30	40	JIEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC	409149629	LPRPMAKKMWRDRG-GJPSLFITSA-N	452.510	4.320	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1	409256519	OZBRMLGGBGCTKQ-UHFFFAOYSA-N	472.541	4.414	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](C)c3nc4ccccc4[nH]3)C[C@H]1C)C2=O	604404400	GJYDYCSGFGFYLV-OCDDVZBJSA-N	481.936	4.391	30	40	JIEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)O)c1	1531226860	LJFYVZJUVHGDJB-KIQCMGJBSA-N	472.339	4.236	30	40	JIEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O	1531382700	HMNFGYPMQRPEJE-DCMOEJRUSA-N	457.486	4.196	30	40	JIEB	
C[C@@H](Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	1531384599	IUXZXTNXULDQAX-WOLHVBPDSA-N	492.875	4.359	30	40	JIEB	
O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1	1547138104	VWEGDNUXFOJLOT-OLGPUJBVSA-N	470.433	4.244	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C(F)(F)F)cc1	4762692	QHGWFFABMVHAFZ-QHLBDZCJSA-N	465.468	4.270	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	8921295	CUQDHAHPDSXPDZ-QHCPKHFHSA-N	452.551	4.012	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc(OCC)c1OC	9232961	OSDBXWOFBLMTMQ-XSFVSMFZSA-N	484.599	4.377	30	40	JIEB	
O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccc([N+](=O)[O-])cc1	13894129	IGCNWERWDAJUTN-UHFFFAOYSA-N	474.292	4.360	30	40	JIEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	20561742	NMLPLHKMNWPHFM-ZRQBBWCYSA-N	493.556	4.056	30	40	JIEB	
Cc1c(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cnn1-c1ccc(Br)cc1	58967121	GKFYRKDERAZCBH-UHFFFAOYSA-N	466.383	4.019	30	40	JIEB	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	102601424	HWWQTJPKLFANAU-IUKMQXEJSA-N	494.588	4.010	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	102691540	BGSUIBXNMWOHCI-NXLSWJSLSA-N	483.561	4.115	30	40	JIEB	
COc1ccc(Cl)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O	409158754	YVJMUGXFLIPVKM-SQJAOTTLSA-N	471.966	4.055	30	40	JIEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(F)cc1	409405963	PNDXFRZABRGOLK-LATRNWQMSA-N	499.336	4.317	30	40	JIEB	
C=CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1	3399456	QMBKDXCFXCSOHF-INIZCTEOSA-N	467.576	4.184	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nnc1-c1cccs1	9257062	CQAABYAPVDKAAO-MRXNPFEDSA-N	470.624	4.226	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2scc(C3CC3)c2c1=O	9634778	LKKFLQDDSDEJAN-GFCCVEGCSA-N	455.561	4.369	30	40	JIEB	
COc1cc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC	11851751	CVRDIBASXMAZDN-WKULSOCRSA-N	496.527	4.327	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1	12259304	UXUCFHWSFPWABX-UHFFFAOYSA-N	459.911	4.363	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1	13843538	SYZVALOHWVYMHB-MCMRFMRISA-N	493.610	4.471	30	40	JIEB	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2	14743260	UGRCNXSAKXUHLS-UHFFFAOYSA-N	475.389	4.482	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OCc3ccccc3)c2)o1	19938530	YMTGTTFPEPWUMC-XMMPIXPASA-N	460.530	4.307	30	40	JIEB	
N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1	19961364	LCICXPCQMLLZHW-FGZHOGPDSA-N	463.497	4.316	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3ccc(Cl)cc3Cl)nnc12	23055234	RORSRPCPECBXNC-UHFFFAOYSA-N	488.400	4.288	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	33834215	IGDLSJVZSKVZCI-WSNNEZGNSA-N	489.568	4.442	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	34888115	LQMLXUCYHBBVLF-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
C=CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(S(C)(=O)=O)ccc21	100874521	RQJBOJZYKYPWEG-QOCHGBHMSA-N	471.387	4.105	30	40	JIEB	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OCC	101014746	UDKFLLFVRSMQKH-HDAKKWKLSA-N	481.636	4.471	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC	102549308	BNXXSGAEWRIQPQ-ZHHPLPSFSA-N	453.535	4.188	30	40	JIEB	
CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226074645	ZQOILPZFDDWOEK-UHFFFAOYSA-N	493.585	4.302	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Cl)c1	409333101	IOEHXHDYYHNTOB-GFCCVEGCSA-N	492.757	4.499	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)c(OC)c1OC	1897019	IMEBADRXLWOMKR-MTJSOVHGSA-N	477.425	4.456	30	40	JIEB	
C/C(=N\Nc1nc(Nc2ccc(C)cc2)nc(N2CCOCC2)n1)c1ccc(Br)cc1	8872820	JDIWSQWKZZKWQK-LQKURTRISA-N	482.386	4.359	30	40	JIEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1	13728032	GAHAITJEFJNRSV-QGZVFWFLSA-N	459.886	4.431	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccnc3ccccc23)cc1OC	18200884	XXBPFAQCSYEQTQ-IVCQMTBJSA-N	453.502	4.259	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(OC)c1	20029564	LGGMAADGYYNWDD-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Br)cc1	20171189	ASZJASLPKOUCOI-GOSISDBHSA-N	463.397	4.431	30	40	JIEB	
N#CCCn1cc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4)CC3)C2=O)c2ccccc21	20266139	JOVMCNHAVLVPKX-JJIBRWJFSA-N	471.586	4.371	30	40	JIEB	
N#CCSc1ccccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	22716841	HVWDLJWSWKKGKQ-UHFFFAOYSA-N	478.496	4.114	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2C)N(C[C@H]2CCCO2)C1=O	28705512	COWGRMGSSYSTAK-CRLGITRJSA-N	498.561	4.051	30	40	JIEB	
CN(C)c1nc(N/N=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)nc(Nc2ccc(F)cc2)n1	30072245	DJOLDLCAEHCNEH-LSFURLLWSA-N	465.276	4.481	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973821	WGCGGDUDGQUSIV-XMFNYGHISA-N	478.979	4.204	30	40	JIEB	
C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OC	107600096	JEZYDPKFGGZVPZ-OUKQBFOZSA-N	498.008	4.187	30	40	JIEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCc3ccccc3C#N)C2=O)o1	108984891	GVYHCWGXULNSGG-JAIQZWGSSA-N	491.887	4.263	30	40	JIEB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222684986	KRVUSALQBUUACX-UHFFFAOYSA-N	461.543	4.369	30	40	JIEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1cccc2ccccc12	225871668	ISMBWRVNAOHHOM-UHFFFAOYSA-N	451.530	4.199	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1	408826167	IURLZXSJVLXCRT-KOEQRZSOSA-N	466.493	4.252	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCCC	409072987	WPOLSPMAZSPIFV-DEDYPNTBSA-N	479.489	4.177	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	409146369	SIJYRXUCHDKWGP-UHFFFAOYSA-N	477.586	4.053	30	40	JIEB	
NC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl	409295618	FJZNELVIDVYDNZ-UHFFFAOYSA-N	473.360	4.497	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409347802	QYUFGUUYYHINKA-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	9019481	URXZPKASVXTEHG-KNQAVFIVSA-N	458.562	4.274	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1	9846459	NGIMZGNHNOOJNV-LWVPEANGSA-N	459.955	4.497	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)cc1	9900571	GGVUSZSVRIRSLJ-HSZRJFAPSA-N	483.590	4.065	30	40	JIEB	
CSc1ccccc1NC(=O)COc1ccc(C)cc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1	13113343	KHAHNZVPGPIXHO-UHFFFAOYSA-N	473.554	4.334	30	40	JIEB	
N#C[C@](c1ccccc1)(c1cc(C(F)(F)F)cnc1C(=O)c1ccccc1)N1CCOCC1	20405613	HPAVZCYIJKWYRH-DEOSSOPVSA-N	451.448	4.431	30	40	JIEB	
COc1cccc(CN/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1	20575830	VGACOYXWCXJEIE-MOSHPQCFSA-N	458.536	4.060	30	40	JIEB	
CC1=C(C(=O)NCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N1)c1ccccc1C2=O	33695297	AXKWGHCDHDGKTO-QHCPKHFHSA-N	451.482	4.480	30	40	JIEB	
CN(C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1	100257755	UCSMGKSDIKNASF-XIEYBQDHSA-N	485.610	4.186	30	40	JIEB	
O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\NC1=N[C@H](c2ccc(Cl)c(Cl)c2)CS1	100499258	PHRZWVLGSWFCOG-HSMAQGNYSA-N	453.307	4.318	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1	102434964	MKQKBJJABHALDG-NHFXJNLRSA-N	474.351	4.224	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1	108876180	URSPHQRDFSRFKD-WHSLLNHNSA-N	468.554	4.474	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c(=O)oc2c1	229710935	UIIWXOVXQAFVKG-YKSBVNFPSA-N	452.595	4.370	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)cc(OC)c1OCC(=O)O	408854991	BOXVZFBHDHCXSO-NDENLUEZSA-N	452.532	4.396	30	40	JIEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1	408878451	AVJGXMLLEUDTMR-APSNUPSMSA-N	497.754	4.466	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1	409288740	BSXDGTONPRYHKY-CQSZACIVSA-N	472.339	4.105	30	40	JIEB	
CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(Br)ccc1O	409411171	FBKPUVQRMJZGON-UHFFFAOYSA-N	458.341	4.036	30	40	JIEB	
COCc1ccc(CNC(=O)c2csc(Nc3cccc(C4CCN(CC#N)CC4)n3)n2)cc1	585293337	FEWYLSHJCNGNLU-UHFFFAOYSA-N	476.606	4.061	30	40	JIEB	
N#Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1	3421593	DZIIYXAFTXPXHI-UHFFFAOYSA-N	475.570	4.417	30	40	JIEB	
C=CCN(C(=O)c1cc(Cl)c2c(c1)OCO2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	8772100	XANPPQOGNGUZCH-UHFFFAOYSA-N	476.963	4.429	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	9068276	AIZPSDIHIZWTNV-DEOSSOPVSA-N	482.577	4.021	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1	9460764	MEVYPRBPGQJTIK-CZNAVJSXSA-N	486.568	4.345	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)s1	9541721	BUYBRCKGSKNPEL-JEOXALJRSA-N	451.479	4.092	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1	9580204	BLTHZPISBIYFAW-UHFFFAOYSA-N	456.487	4.445	30	40	JIEB	
CN1/C(=C\C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2N)C(C)(C)c2ccccc21	9963990	OUAQDDLWPHJTOA-NDENLUEZSA-N	469.998	4.197	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1	13163767	VDTFWLJUANDOJV-QHCPKHFHSA-N	497.667	4.256	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccs1	20292589	HOMKAQVGHNNGCI-OPAMFIHVSA-N	454.592	4.382	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC	20308024	YJUNFEUSIBEDEV-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	34718253	OLTRKADLQAIDCC-UHFFFAOYSA-N	450.564	4.351	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c2C#N)C1	100100359	HNWRVDJSBDGEIL-CCIFJCQYSA-N	457.555	4.308	30	40	JIEB	
CC/N=C1\S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1ccc(N(C)C)cc1	102444038	OJLHDZALCXHFBX-RBMXQJDJSA-N	451.596	4.052	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)c(OC)c1	102872585	DODJTIXRLBJZAC-GHNGSUTGSA-N	456.907	4.440	30	40	JIEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	137577794	OUBAYOIXMDBBCD-OCCRYCDCSA-N	490.394	4.404	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)C(C)=C2C(=O)OC)cc1OC	408585568	ZVKLICSEPDQGRM-UYRXBGFRSA-N	450.447	4.045	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	408702917	VMNPSLXKQNMIFM-VTJDKEBTSA-N	450.491	4.388	30	40	JIEB	
CN(C)c1nc(N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(Nc2ccc(F)cc2)n1	408720876	GUWXBVFYKZGESY-ZMOGYAJESA-N	462.445	4.435	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)O)c1	409325246	YEIYFQZRHOWMBU-KGLIPLIRSA-N	472.339	4.407	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409364780	LQIUTKRJFBEPNQ-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	585090183	FRCWTVPUNNXLAC-HLAHWTOASA-N	485.245	4.316	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC)c(OC)c1	1531226862	LNXZSZGSQDVQSE-ZMOGYAJESA-N	474.355	4.410	30	40	JIEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc(Br)ccc1O	9227231	LHSWEZIRASZLJP-UHFFFAOYSA-N	470.352	4.128	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c1	9403465	DTQWQEWEZCFKNS-JKAOCBFXSA-N	497.617	4.460	30	40	JIEB	
CC(C)n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2cc(Cl)ccc2c1=O	12925169	PVKHRBVUFAWLGC-UHFFFAOYSA-N	457.899	4.141	30	40	JIEB	
COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc1OC	16960759	ZXRJRJZGDORVJN-JOCHJYFZSA-N	462.506	4.002	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(O)c1	20309677	FVQSFLMBJSNVII-FQEVSTJZSA-N	479.360	4.238	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20441034	UNJRNZUSPPBFJU-AREMUKBSSA-N	492.616	4.337	30	40	JIEB	
N#Cc1ccc(COC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	89813117	OFDDPDJYTNUKLX-UHFFFAOYSA-N	471.878	4.278	30	40	JIEB	
Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102892767	FRHLBVDDTLQUFS-MRJHHRETSA-N	459.414	4.438	30	40	JIEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccccc2Br)s/c1=C(/C#N)C(=O)C(C)(C)C	105754713	PBLGBCYAFBGEDZ-KELYRIONSA-N	481.415	4.088	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)SC1=S	408720868	GMDBOWPWWFPHSK-CAOOACKPSA-N	471.472	4.109	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C)c(OC)c(C)c2)C1=O	409008522	ZOOZCUKNYUDVKJ-UYRXBGFRSA-N	451.544	4.482	30	40	JIEB	
COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)SC2=S)cc1	409329211	CCKQUGMXTLJBEC-UDWIEESQSA-N	461.524	4.373	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(F)cc1	409358441	UCRNUIQGCJPQEQ-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	409362961	HNVMQJTVLUZINZ-LJQANCHMSA-N	484.651	4.395	30	40	JIEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc1	1081801570	SOXJPDUDLJZZHC-IUOVYFEOSA-N	458.470	4.308	30	40	JIEB	
N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1	3359112	OMASXOIPZJFTPU-UHFFFAOYSA-N	458.495	4.163	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	3639589	MIWPICCFXYYMAA-WZONZLPQSA-N	481.570	4.086	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	9271541	TYAFDFSPBCZZMA-AREMUKBSSA-N	485.584	4.499	30	40	JIEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1C	9379910	OWGQETULTDDSJD-XMMPIXPASA-N	458.518	4.213	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)n(C[C@@H]2CCCO2)c1C	13163610	MGVYJNKKMYGJOL-FQEVSTJZSA-N	476.606	4.345	30	40	JIEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4c(F)cccc4Cl)CC3=O)n2)cc1OC	13681958	MMKOTKSHFDOBMG-UHFFFAOYSA-N	459.930	4.332	30	40	JIEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1	13777704	QODDTMJHZWFMAK-JDCXBEBJSA-N	495.000	4.017	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1C12CC3CC(CC(C3)C1)C2	14945346	GEDJRPXHZGWYMD-UHFFFAOYSA-N	466.607	4.449	30	40	JIEB	
Cc1cccc(O)c1/N=C/c1cc(I)cc(I)c1O	15133684	QIWJFBKZCGAAEV-REZTVBANSA-N	479.055	4.366	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F	20288923	CWCNVKIGFZRSCM-MWTRTKDXSA-N	452.526	4.069	30	40	JIEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	36638698	RQWPNRQNMWCVCA-MGNSEFPFSA-N	488.475	4.372	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)n2cc(C[C@@H](C=O)NC(=O)OC(C)(C)C)c3ccccc32)c(C)c1	72482013	INLZQFSSFNKLKQ-FQEVSTJZSA-N	470.591	4.438	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1	102486330	WGKHLERIZYYBMB-KZVIGXRYSA-N	477.948	4.372	30	40	JIEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102926381	JYBZJZPRFFOHEI-YDJIHCHBSA-N	472.881	4.315	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1	103411682	XDPZRTZZFOLITE-IUHILOBXSA-N	463.571	4.371	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702503	FRGSAJQWEUYWHB-JOCHJYFZSA-N	468.506	4.387	30	40	JIEB	
Cc1cc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)o3)S2)cc(C)c1Br	408754000	IFPWZFGIGHPRGH-WJDWOHSUSA-N	462.369	4.387	30	40	JIEB	
N#Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1	408918121	GIPCIOQKZALLDH-YCIYHOANSA-N	455.311	4.461	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccccc1	409064915	JEABJDAOCXUACO-YJMOJNCUSA-N	451.592	4.472	30	40	JIEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O	409154955	PAMUBEUHYPSMRO-CAOOACKPSA-N	473.304	4.021	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)SC1=S	409328977	BKJRULHMAMBKJR-WOJGMQOQSA-N	476.557	4.058	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409352062	YILDYSWNEMLPGQ-KGENOOAVSA-N	468.531	4.334	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	409358206	KSCAGSULXPSDMS-XMMPIXPASA-N	491.661	4.351	30	40	JIEB	
COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)cc1	8917692	HOZWWAAAWDBJRT-XKZIYDEJSA-N	460.438	4.326	30	40	JIEB	biogenic
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9374365	FAWWWCACPHUGRF-SBXHHDGASA-N	450.579	4.267	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3	9716040	VKHARWZCKLMNEY-CQSZACIVSA-N	454.621	4.318	30	40	JIEB	
O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCS/C3=N\c3ccccc3)ccc21	12696715	JHPCTPOQDXNZAW-IZHYLOQSSA-N	462.552	4.331	30	40	JIEB	
CN(C)/C=N/C(=O)CC[C@@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1	13397075	KYKYRBOOGKWTRS-YEEYNWEUSA-N	461.893	4.166	30	40	JIEB	
C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1	36099495	QVZFZRUFDHPYPT-FGBVKBMJSA-N	471.473	4.142	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294297	TWIZTOUVGOAWQD-ONLXDWTESA-N	499.567	4.283	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313436	ISSBDNJMBZMQBU-NPJIAGGLSA-N	478.589	4.412	30	40	JIEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1	102748370	FDVNYFASVUINII-GROYHEBESA-N	459.886	4.274	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC	408806378	IYOZYUOKPGZTFL-GZTJUZNOSA-N	497.345	4.143	30	40	JIEB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O	409063933	AUFNPUDXHBXLLU-LTNVFZTJSA-N	459.527	4.468	30	40	JIEB	
N#Cc1ccc(Cn2cc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)cc1	409149480	HJNAIRLLNKENCQ-ZVHZXABRSA-N	460.493	4.223	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1Cl	409192480	XTLJWNARBWSSAF-CPNJWEJPSA-N	496.947	4.202	30	40	JIEB	
O=C(O)COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1	409295414	OLGYGLZKDAFCBW-UHFFFAOYSA-N	467.403	4.428	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1	409353077	YHYNLENNWOLJCV-UHFFFAOYSA-N	478.436	4.009	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4786983	LSHYOYLYXFGSJF-PDXHDDNESA-N	455.551	4.040	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	8845223	PBKYQVDPEVCFEL-JOCHJYFZSA-N	462.889	4.285	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/c2ccc([N+](=O)[O-])cc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951449	OBIGHELMDKGMKK-YODDIOPGSA-N	490.523	4.199	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	12878237	USPHPIZIHYRRDU-RHTUFKDESA-N	497.680	4.312	30	40	JIEB	
CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@@H]1c1ccc(Cl)s1	48235910	ABJRKILYCWXZEZ-FGZHOGPDSA-N	490.025	4.114	30	40	JIEB	
C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)NCc2ccc(C)cc2)=N1	62750962	MJNRAOUJLOYCNO-UHFFFAOYSA-N	487.423	4.357	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1	102695949	GXTADTJWOIRDSQ-ZHHPLPSFSA-N	450.579	4.284	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102706410	CTGIUMIDZQOUGP-WOOAAIBNSA-N	497.301	4.158	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102734280	VQOOOGQPENMAKJ-AYWGPLOBSA-N	478.501	4.414	30	40	JIEB	
C/N=C1/S[C@@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C	102962227	CXOLLDZPJUWINE-HDTMNVTLSA-N	477.427	4.457	30	40	JIEB	
CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c2ccccc21	409061345	DCONXRWDCZQFPL-SPILWYROSA-N	477.542	4.445	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OC	409320184	AGPATOIUAUJHIO-OAHLLOKOSA-N	486.366	4.324	30	40	JIEB	
O=C(O)c1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccc(F)cc3)NCc3ccccc3)C2=O)cc1	1064401	BGSCNQAYGUXAAX-OAQYLSRUSA-N	477.517	4.367	30	40	JIEB	
NC(=O)/C(=N\OC(=O)c1ccccc1Cl)c1nc(-c2ccc(Br)cc2)cs1	3191929	PIEPJFSDDNUTTR-HZHRSRAPSA-N	464.728	4.272	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(F)cc1	4766870	RNNSJADHJLSWKM-IGUJJWBZSA-N	493.531	4.061	30	40	JIEB	
C=C(CC[S@](=O)c1ccccc1)C[C@@H](CC(=C)COC(C)=O)S(=O)(=O)c1ccccc1	5553379	CJWSZNPDFZTJON-QABMSTFYSA-N	460.617	4.483	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1Cl	9008016	UBABDGQUNNKHNZ-JOCHJYFZSA-N	481.936	4.222	30	40	JIEB	
COc1cccc(-n2c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)nc3ccccc3c2=O)c1	9465019	XNOOIJPZFQOKOU-GOSISDBHSA-N	462.556	4.128	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N(CCc2cccs2)Cc2cccs2)CC1	9533698	UEHXZKUDASRDFR-UHFFFAOYSA-N	499.683	4.353	30	40	JIEB	
CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	10220683	UCKYDHVSLLCZTC-UHFFFAOYSA-N	455.561	4.165	30	40	JIEB	
COc1cccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3ccco3)cc2)c1	13575216	ZRIOQHQVIGQHBT-VAWYXSNFSA-N	461.470	4.329	30	40	JIEB	
COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1	20390452	ATFBEJPHEAMWCI-UHFFFAOYSA-N	467.573	4.095	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1	32503909	STAQWONVCPXLFX-VDJQIKDNSA-N	469.415	4.146	30	40	JIEB	
CN/C(=N\c1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	96471174	ZBTCQEFBFLRGQL-OAHLLOKOSA-N	499.761	4.217	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1	102607212	YIXHFXPXJFOVRU-CUJAVGSNSA-N	467.934	4.450	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1	102865973	KGJGBQXKSKKGQT-NPJIAGGLSA-N	496.604	4.343	30	40	JIEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc(O)cc1O	102983609	BNBCZJUFEZNSGR-WSDLNYQXSA-N	476.898	4.296	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	105410439	XOYMYKYLIUQSAX-WRRWFRCUSA-N	450.922	4.459	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cccc(C(F)(F)F)c1	408538171	YXYNIBHCJBWDRW-AWEZNQCLSA-N	454.202	4.069	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1Cl	408722854	GWODUOFPYBWWTM-IIQMZOOMSA-N	450.922	4.459	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(N)=O	408915764	ZVEXPMXTRUMSJW-NUVWRXCPSA-N	459.527	4.368	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	1481192	IQFAVUYCHBQPSB-SFHVURJKSA-N	482.514	4.321	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	2892043	BRORPQMULAVACF-WOJGMQOQSA-N	489.322	4.275	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C(F)(F)F)cc1	4762715	QHGWFFABMVHAFZ-WILYLXEWSA-N	465.468	4.270	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OCC)cc1	8384899	RIFJMIPXMXYDGH-COPMAWBXSA-N	454.508	4.140	30	40	JIEB	
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1	8819599	KFLGEHDZEGUZRM-FXBPSFAMSA-N	493.610	4.401	30	40	JIEB	
CCOc1ccc(CCN2C(=O)/C(=C\C(=O)OC)S/C2=N\c2ccccc2)cc1OCC	9601437	AZQKICAMOZQTEY-RAFWRMIMSA-N	454.548	4.347	30	40	JIEB	
CCOC(=O)NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N	12860056	XBBKCROYOKFMJM-UHFFFAOYSA-N	469.441	4.021	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C	17147578	KTYRDWZFNLXDJE-XMMPIXPASA-N	466.578	4.265	30	40	JIEB	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCc2ncc(Cl)n2C)c1	18269941	VZDLNGJRVMHWER-UHFFFAOYSA-N	480.373	4.465	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639258	ZCCIMUBLUOKRMF-DZNXQGIDSA-N	469.415	4.228	30	40	JIEB	
COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1OC	58884183	VGXYOGKHHVHZJR-HNXXGLCESA-N	474.517	4.379	30	40	JIEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	100059360	RVJLNHDWNQZOOR-KIVOGSMWSA-N	469.998	4.385	30	40	JIEB	
COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC	102046280	LQOFWYSQVALTGH-JOCHJYFZSA-N	475.545	4.392	30	40	JIEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671239	NMIDOKNBFBWFPQ-VIZSFHNOSA-N	463.983	4.305	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl	409343047	CMYDSMQVNMCOIA-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
O=C(COc1ccc(/C=N\c2ccccc2Br)cc1Br)N1CCOCC1	409381044	DGAPLHSDNJTIIX-UUYOSTAYSA-N	482.172	4.200	30	40	JIEB	
CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccc(OC)cc3)N(CCOC)C1=O)OCO2	8451840	RDSLAWNFPXWWRT-PJCBNKFBSA-N	456.520	4.073	30	40	JIEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(Cc5ccc(OC)c(OC)c5)nc4c32)cc1	9347991	SVXLVFYSSWRLDW-DEOSSOPVSA-N	486.528	4.128	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	9357632	BGRDULFUQAJLCI-IUKMQXEJSA-N	480.605	4.494	30	40	JIEB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc1	9603532	WEXFBCZRKSSHTQ-UHFFFAOYSA-N	490.676	4.187	30	40	JIEB	
Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2	9910422	LFCRDQLYOZEMFL-UHFFFAOYSA-N	459.984	4.200	30	40	JIEB	
C=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1[C@H]1COc2ccccc2O1	12811830	MDOLEQVPOFIPNG-LJQANCHMSA-N	477.995	4.196	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C(C)C)s2)c1	13729020	QRFWRWXTOPWCSI-QGZVFWFLSA-N	455.492	4.055	30	40	JIEB	
O=C(Nc1cccc(C#Cc2ccccc2)c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	14253138	QMILZBPLCDMITO-UHFFFAOYSA-N	490.489	4.398	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16731065	ZYHJHRYOBXOKIT-HSZRJFAPSA-N	462.477	4.407	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1	16789304	BUWHAGPVPRNHAN-UHFFFAOYSA-N	451.552	4.041	30	40	JIEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264759	DZWSLTZDYJIVAM-RUZDIDTESA-N	474.557	4.467	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	33777186	FONXOOKAIPWHAR-ZUVUYASXSA-N	455.551	4.040	30	40	JIEB	
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@@H]1c1ccc(Cl)s1	48235911	ABJRKILYCWXZEZ-YADHBBJMSA-N	490.025	4.114	30	40	JIEB	
CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1OC	97951756	MYLAJPYJMOBILZ-PGMHBOJBSA-N	450.564	4.119	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974085	GRHCKDBWZVMMNQ-SWTGTHOSSA-N	451.367	4.130	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1	102561252	QRHSRHFYHBBRCL-MOBKVPTQSA-N	460.442	4.238	30	40	JIEB	
CC(/C=C\C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104183179	BVQMLBNJBLHBPC-MLNBHGHKSA-N	472.374	4.151	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1ccc(I)cc1	408591834	VNYUFRYGRPETNI-AJPRLUCXSA-N	499.352	4.230	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC	408806943	NPQCEDJCMODUFU-GZTJUZNOSA-N	452.894	4.034	30	40	JIEB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O	408966040	YTGIFWGWFMYVLJ-CXUHLZMHSA-N	465.300	4.032	30	40	JIEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1O	1312269	WYNQPWKBGXXQDF-PCLIKHOPSA-N	464.478	4.005	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1Br	4767256	PAFKIEFUDMSJCT-OEPMTFCVSA-N	476.367	4.014	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc([C@H](/C=N/O)c2ncc(C(F)(F)F)cc2Cl)s1	8855302	JCVSMRWDQWTWIY-MKTFZPETSA-N	455.911	4.438	30	40	JIEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	9192919	JGKVOJLOPXEYRQ-AFMDSPMNSA-N	490.600	4.044	30	40	JIEB	
N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2	9670582	IAGQOPKRIZLXSB-UHFFFAOYSA-N	475.555	4.386	30	40	JIEB	
C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9846704	XZITXSYJQPWUDR-CHWSQXEVSA-N	463.654	4.450	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(Cl)cc2)cc1	9849784	IEUQFBJCIFJZKM-ZFKOLIOCSA-N	472.950	4.379	30	40	JIEB	
CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568568	HERZYDAYKQVZSW-APWZRJJASA-N	451.519	4.115	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20064506	ZIVRTHFBNAIBOQ-QHCPKHFHSA-N	468.981	4.203	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32507996	MUSPBDQOABAJNR-MALQWJOCSA-N	488.940	4.203	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	32508125	FAWDXHUWIPHILA-WRBPGETISA-N	492.622	4.110	30	40	JIEB	
CSc1nc(N2CCN(CC(=O)c3ccc(Cl)cc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95472654	NGJCRCGQXNSETA-UHFFFAOYSA-N	471.026	4.185	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)cc1Cl	102873684	XYRIGSZKJJNAAG-AYWGPLOBSA-N	495.963	4.456	30	40	JIEB	
CCCn1/c(=N\C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920282	VVMMNKPEIOXQAQ-JDOYJXCRSA-N	457.921	4.033	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)s1	223193043	LLDCRNUNMGPDLM-UHFFFAOYSA-N	460.606	4.486	30	40	JIEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408530325	DZNKMZOVZKHRCP-CYBMUJFWSA-N	484.228	4.078	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(C)C)c(OCC)c2)S1	409091312	SOZMCJZMSSREDZ-UYRXBGFRSA-N	461.580	4.468	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(Br)cc1	409195232	SKIDKFQPVGSSFI-WOJGMQOQSA-N	457.324	4.288	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC	863474	WXYIVUXVHOAUKL-WGDIFIGCSA-N	493.556	4.256	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	2146472	UURCXOPNSYWYPN-ZDUSSCGKSA-N	477.015	4.104	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C#N)n2Cc2ccccc2)c1	3428225	SCSUAFQDIXAZKE-QGZVFWFLSA-N	455.609	4.028	30	40	JIEB	
N#CCCN(C(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)c1ccccc1	8819654	CVSMXHDTOAVGTJ-QNGOZBTKSA-N	479.583	4.344	30	40	JIEB	
CCOC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc(C(=O)OC)c1C	9310009	FYVYBZPYHKXOCV-DNTJNYDQSA-N	456.314	4.247	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312835	GLFFVDBUUNTMSN-XDHUDOTRSA-N	465.546	4.414	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Br)c1	9328337	AQUXHJMESLKEAE-FQEVSTJZSA-N	474.351	4.461	30	40	JIEB	
CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	9670045	YSRDJKCGQGSMQK-QGZVFWFLSA-N	497.646	4.222	30	40	JIEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1	11126852	SEQUBGJVYSPAFE-INIZCTEOSA-N	457.621	4.092	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)C1CCCCC1)C(F)(F)F	12402195	YBDZVMPHFQLBBU-QHCPKHFHSA-N	463.500	4.065	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccc(Cl)cc2c1=O	12634363	JCOPFXOXNHBQMJ-UHFFFAOYSA-N	489.428	4.330	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nc2sc(C)c(C)c2c1=O	12817801	FPPLIWUYMVNQGD-QGZVFWFLSA-N	498.674	4.401	30	40	JIEB	
C=CCn1c(SCC(=O)N(Cc2ccccc2F)C2CC2)nnc1[C@H]1COc2ccccc2O1	14249611	JQBRRMGNUYOJHC-JOCHJYFZSA-N	480.565	4.399	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccco3)c2c1	35165373	UUHJZENMKJMAPM-HSZRJFAPSA-N	487.468	4.499	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC	110422545	DCCZZJHYXDHZFW-NHDPSOOVSA-N	482.627	4.156	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(I)c1	408841765	KXROLSMRNNSDRA-SFHVURJKSA-N	487.293	4.128	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC	408844425	IOVNSZXUMMVHJZ-GZTJUZNOSA-N	473.298	4.382	30	40	JIEB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br	409091653	RDHCCZAWUINMJA-SDQBBNPISA-N	481.096	4.020	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1	409138245	ZTAMDPFTFMQZFW-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1O[C@H](C)C(=O)O	409232164	HFIBESBPZRJJLW-IGVIHRISSA-N	482.558	4.330	30	40	JIEB	
COC(=O)COc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O	409302421	FVLXLFJURHCPBT-UHFFFAOYSA-N	483.480	4.252	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	409340772	AUQRAMSUCYLCFC-UHFFFAOYSA-N	463.607	4.359	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc([N+](=O)[O-])c3)C[C@@H]1C)C2=O	888089055	GDZMKKJLZNLFNK-KPWVOAKYSA-N	458.854	4.184	30	40	JIEB	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1	1081802620	CHPINQVBVXFKAS-ZICLHRSZSA-N	472.449	4.490	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(OC)c1	1531234331	WNVTYUOFXLLDDH-AZRQGOPLSA-N	469.339	4.466	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2scc(-c3ccco3)c2c1=O	2622392	FMCLEBUBZXEZHB-UHFFFAOYSA-N	469.563	4.494	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2	2642443	ZWQRYPBAWZRFLI-UHFFFAOYSA-N	478.452	4.235	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(Cl)c2)c1	2770332	WVWIINXQYGTCOO-OAQYLSRUSA-N	469.921	4.392	30	40	JIEB	
C=C(C)Cc1c(OCC(=O)NCCCN(C)C)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8792459	KEUAFOGVSSBYGW-UHFFFAOYSA-N	482.584	4.157	30	40	JIEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC(C)C)cc1	8920527	GKALXQROQLYOSD-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c1C	9158587	FELZRCMLRNTKBV-QFIPXVFZSA-N	477.492	4.121	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nncn2-c2cccc(Cl)c2)n(C[C@@H]2CCCO2)c1C	9209046	LHSWGTOANDYNLO-SFHVURJKSA-N	470.986	4.121	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9350244	MTWAPDUKJQTBSZ-ZHHPLPSFSA-N	481.549	4.146	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9359215	FAWWWCACPHUGRF-NXLSWJSLSA-N	450.579	4.267	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3I)c2C#N)C1	12655720	IADDLPKIGAKUAX-SNVBAGLBSA-N	481.384	4.476	30	40	JIEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC	13029866	HNMIIQVIBQVNGL-MAIVGLDJSA-N	451.519	4.210	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)c(C)c1	17162869	XCGNHEVCTDLTMC-DEOSSOPVSA-N	474.513	4.194	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)c1	32505159	YBKHSINFRSAXCP-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635369	UFYFXTIRJCDFSN-QVYPKILJSA-N	469.415	4.228	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OCC(N)=O	101514289	LZDUGLCYJACSLV-XGMHSBOJSA-N	487.581	4.406	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	102701770	XFSSVXPMPIBDOL-NHFXJNLRSA-N	484.892	4.289	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102888125	MZMFUZMSSCHRKQ-HOGKFDNTSA-N	464.474	4.025	30	40	JIEB	
O=C(C[N+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@H]32)[C@@H]6[C@H]54)c1ccc(Cl)cc1	103841367	MSYMCKLPOMNBQJ-AEWUDRCGSA-N	488.007	4.144	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O	409053542	ZHQFCLQYBKWOOA-ZHZULCJRSA-N	467.543	4.264	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1	409148112	XGOIBWRIOPGMGG-QHCPKHFHSA-N	463.530	4.437	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12	409277256	AIPAYNUVUBGXSX-UHFFFAOYSA-N	481.350	4.378	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1	9109361	YWBDTIKTJHASFI-NRFANRHFSA-N	493.541	4.189	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(CC)CC)ccc1O	9350520	TYHLPZFMKHTQQI-IUKMQXEJSA-N	496.604	4.342	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl	16733209	NVUAZYLBDGLEDQ-QFIPXVFZSA-N	489.952	4.371	30	40	JIEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc(OC)c1OC	18198803	ZBYPCWCIPLDFNQ-OAQYLSRUSA-N	479.562	4.013	30	40	JIEB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34868087	CDEZXKCWWYOPDH-OUKQBFOZSA-N	498.008	4.016	30	40	JIEB	
C=CCN(C(=O)CN1CCN(C(=O)C2CC2)CC1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	35307788	MVYDNRVQSPHIBN-UHFFFAOYSA-N	479.433	4.190	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccccc1Cl	100387450	ORYFZRPEIWTRLT-LZZHDKIKSA-N	462.933	4.315	30	40	JIEB	
CCOc1ccc(N/C(=C(/C(=O)C(=O)N2CCOCC2)C(=O)c2ccccc2)c2ccccc2)cc1	100791684	CHQSGTNPKSMRNB-OCEACIFDSA-N	484.552	4.219	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC	102534254	NAGWMTNKEUWCHZ-NXLSWJSLSA-N	472.497	4.289	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C	102799246	BKEBQMLOEUAVJD-LFVOPCPISA-N	496.516	4.321	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1Cl	102883614	VTVYYXIBJUCCAT-ZHHPLPSFSA-N	495.963	4.456	30	40	JIEB	
CN1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)c2C#N)C1	408580996	FVCYWXNFMVRGDY-UHFFFAOYSA-N	479.418	4.430	30	40	JIEB	
CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC(=O)O	408860115	SJIZTOFOFAJEAY-NVMNQCDNSA-N	462.911	4.102	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(OC)c1	409285590	XCOWPDVEOQDYNM-UHFFFAOYSA-N	478.730	4.191	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409365852	YVOFKQMXCWUBIG-AWEZNQCLSA-N	499.980	4.038	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(OC)c1	1531310522	YJQROEZRSCECFR-LFWZTCNZSA-N	472.339	4.489	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1	8818167	DIRMDVKPHVAXKS-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	9464851	ACDZPLSTTJCPNZ-AREMUKBSSA-N	484.552	4.345	30	40	JIEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(Br)cc2)=C(C(C)=O)S3)cc1	9737589	PEAYITJBUUSNPB-UHFFFAOYSA-N	485.363	4.264	30	40	JIEB	
COc1cc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc(OC)c1OC	12878078	POUDCMZVLNLPDA-JMIUGGIZSA-N	486.473	4.235	30	40	JIEB	biogenic
O=S(=O)(/C=C/c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13059018	WHSLKAUSUNDWGN-WYMLVPIESA-N	468.000	4.003	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	20233835	YQJJZYUYMNYPQE-UHFFFAOYSA-N	484.375	4.349	30	40	JIEB	
C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	20466479	PXRZXVQAEUXJHG-CCDHNYAISA-N	465.638	4.129	30	40	JIEB	biogenic,in-vitro
CCN(CC)CCCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2ccccc2c1=O	21182488	JOWWHTDLEPCKRM-UHFFFAOYSA-N	484.025	4.384	30	40	JIEB	
COc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1	32984476	JUCRQMRNZVYPJT-UHFFFAOYSA-N	451.500	4.362	30	40	JIEB	
COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c1	44859256	MAAZDKUAZGHEMD-DEOSSOPVSA-N	458.518	4.483	30	40	JIEB	
C[C@@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)c1ccccc1	57063743	PNSMXAGDRUXSRB-RDGATRHJSA-N	490.611	4.437	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2nc(N3CCCCC3)sc2c1=O	65320131	CHLYTEDNYPKPAS-UHFFFAOYSA-N	477.562	4.038	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1OC(C)C	102009484	JBZKLCPZIBYALY-OZWPHOJSSA-N	499.604	4.055	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(CC)cc1	102557073	NZKVCJDZCQWMLF-QPJICYPMSA-N	471.619	4.158	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1	102928358	PDSJMVBIJZIZIM-WOOAAIBNSA-N	481.401	4.199	30	40	JIEB	
CCCCCCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C)cc2)c(=O)n1-c1ccccc1	102932388	WVCSEZPCSJKZIZ-GQRFVCTHSA-N	473.642	4.187	30	40	JIEB	
O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409253465	USRTUHBFVYRRKX-ODLFYWEKSA-N	492.384	4.123	30	40	JIEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1	625740	USYSRXAZOIDPEE-PKOBYXMFSA-N	460.299	4.346	30	40	JIEB	
CSc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)cc2s1	1746143	MDOMVUTYGHGCBM-UHFFFAOYSA-N	485.616	4.089	30	40	JIEB	
C=CCO[C@H]1[C@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	4100806	FCFCHTVNSSOGKC-WKNPMDNRSA-N	490.596	4.049	30	40	JIEB	
CCCCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	8384259	HFGVSVPSRWDADX-HSZRJFAPSA-N	484.618	4.228	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C	8837331	VSZCMGBPKSUXRR-XMMPIXPASA-N	495.576	4.468	30	40	JIEB	
C/N=C1/S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N1C	9261250	QUUFTHXSMCWHPJ-OPZVMXLVSA-N	461.337	4.258	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	12320236	OHUIPELXQNKFEU-DUZJROSDSA-N	469.578	4.430	30	40	JIEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccc(Cl)cc1	13692967	FFBWKEQHNLBMQD-QGZVFWFLSA-N	459.886	4.431	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20149712	KWPNMLYAIHQPLM-VWLOTQADSA-N	490.556	4.132	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN([C@H](C)c3ccccc3)CC2)nnc1-c1ccoc1C	27425187	ZNJQOIXWTMBWAH-GOSISDBHSA-N	451.596	4.030	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC	32622742	DNUOVLAHBILSQY-XMMPIXPASA-N	462.546	4.253	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl	102512171	OGVHJNCVUQUGDC-NHFXJNLRSA-N	463.361	4.375	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	409143315	LSUOUAJIIIQXCZ-UHFFFAOYSA-N	472.457	4.113	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409352822	WVJGLDUFZDDBLI-QFIPXVFZSA-N	479.606	4.331	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	409355912	FPOJUBRHWCFJCT-UHFFFAOYSA-N	496.589	4.268	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)c1	2382422	BANBKUHLNFCPKB-FDAWAROLSA-N	478.556	4.420	30	40	JIEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)c1	2412564	RKQASNUTDBKJCC-VULFUBBASA-N	486.513	4.098	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1	9042357	WJYYCEDAGAWNFB-FQEVSTJZSA-N	457.368	4.288	30	40	JIEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(Br)cc1	9158627	ODJPFBRSDRYYNI-HNNXBMFYSA-N	452.102	4.096	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9184999	AMHFRWHIWYLKCF-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O	15015691	OGLMWTVTMUJNEB-BOPFTXTBSA-N	461.337	4.283	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cc(CC)cc32)C(C)=CC1(C)C	95115720	WRGLSSUSMBOUEO-LJAQVGFWSA-N	490.600	4.436	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1	102067193	VHZDFZMXDUUZMD-SMTRIPRVSA-N	496.629	4.166	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C	102175449	UUJCHOBLTYLOFL-NXLSWJSLSA-N	495.576	4.311	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1	102860617	INJVKPTYBUXVSL-NXLSWJSLSA-N	474.513	4.038	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@]23[C@@H]4[C@H]5[C@@H]6[C@H]2[C@@H]2CCC[C@@H]2[C@H]6[C@]2(C)[C@H]5[C@@H]5[C@H]4CC[C@H]5[C@@]32O)cc1	104294963	NTDBTKBECTYHHJ-MVSFHXOWSA-N	466.643	4.262	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1	223424002	DZPAWXOZTOKZRL-OAHLLOKOSA-N	490.632	4.402	30	40	JIEB	
CC1=NC(c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)=NC1	299803606	FZTFAAPZCGSKQZ-UHFFFAOYSA-N	465.348	4.462	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)c([N+](=O)[O-])c1	1531347036	IIFBKAPPMZPUMV-LITAXMHPSA-N	489.326	4.480	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12	707350	IIDIQRVWHGMZOE-UXJBYQTMSA-N	472.338	4.373	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](/C=N/O)c2ncc(C(F)(F)F)cc2Cl)s1	1397519	JCVSMRWDQWTWIY-LCRYFQBLSA-N	455.911	4.438	30	40	JIEB	
CC(C)(C)c1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1	2268922	IMFJLPZVELFSRD-UHFFFAOYSA-O	481.981	4.151	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	9310898	ZKUMOOJUTGLERU-LICLKQGHSA-N	485.334	4.306	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354133	QBOSTIDQGYKOSS-WAIKUNEKSA-N	451.519	4.024	30	40	JIEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C	9411330	WVMLQWVYOLMCJC-NPJIAGGLSA-N	480.605	4.494	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	12417047	PBPGJTZRLOGRLT-IRISZBEPSA-N	483.880	4.143	30	40	JIEB	
COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(OC)c(OCC#N)cc2Br)S1	15931960	MLRGCHRESHOXTL-ZDLGFXPLSA-N	474.336	4.260	30	40	JIEB	
C[C@H]1CN(C(=O)Cn2cnc3sccc3c2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1	24007020	VVBUCEHBZLJADQ-FMDNFLHSSA-N	453.376	4.416	30	40	JIEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Cl)cc2Cl)C[C@@H](C)O1	59522997	VDGVBEDSBCIPRU-MZBHRJQMSA-N	487.365	4.146	30	40	JIEB	
C#CCOC(=O)c1cc(I)c(OCc2ccccc2C)c(OCC)c1	216833645	GLFYBSAFKMHGDJ-UHFFFAOYSA-N	450.272	4.367	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	222286919	NHNMNQFKYPSBCO-RODICGMPSA-N	470.279	4.148	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC	408565239	BKVJTDSKPCOCRM-JOCHJYFZSA-N	452.536	4.405	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC	408873074	RFDNFUXXHSHNKU-WQRHYEAKSA-N	474.897	4.175	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2	714618	BCVNBKUMQWINPP-NRFANRHFSA-N	464.493	4.145	30	40	JIEB	
COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050149	NZUYQFLYUAMMEW-IBGZPJMESA-N	471.888	4.425	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(F)c1	4763012	UUZAIKJWCKNSEZ-UPNLOYSTSA-N	455.526	4.315	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc(Br)cc1)c1ccc(Br)cc1	8424473	MNFPNXWAZVNAEE-KRWDZBQOSA-N	495.167	4.172	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	9272821	FOGGJIMJFPDAFR-OAQYLSRUSA-N	475.372	4.212	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9375205	QBOSTIDQGYKOSS-HJPURHCSSA-N	451.519	4.024	30	40	JIEB	
Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1[N+](=O)[O-])N(C)C(c1ccc(F)cc1)=N2	12494178	UXYISDWEBLNGKV-XIFFEERXSA-N	467.401	4.107	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1F	16729493	RZZCFJABHSPYQR-FQEVSTJZSA-N	491.357	4.127	30	40	JIEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O	20533383	ZRFQFQYCYTXXOD-NDENLUEZSA-N	452.334	4.410	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC	32109729	MKTPLQXPNRYVBJ-RQZCQDPDSA-N	461.287	4.255	30	40	JIEB	
O=[N+]([O-])c1ccc(NN=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1	33354344	GOQQXGTYCFJEHM-UHFFFAOYSA-N	495.320	4.073	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1	100237203	LDUMHHQYGHDMDV-OKDGVAFVSA-N	477.358	4.415	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100974203	KTAHMQKJUMWKKP-BRBBDLJVSA-N	472.588	4.113	30	40	JIEB	
CC(=O)C1=C(NC(=O)c2ccc(C(=O)NC3=C(C(C)=O)[C@@H]4[C@@H](C3)C4(C)C)cc2)C[C@H]2[C@@H]1C2(C)C	101006225	JENCSNWZIBSBHC-VBVDBJQASA-N	460.574	4.184	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1	102170027	UJXPZCWMMHEFNT-SBXHHDGASA-N	458.514	4.444	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102803731	LQYZWGHQOOBNRZ-MRJHHRETSA-N	481.936	4.066	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1	102929553	MOAPZTYYCGUNCA-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679213	JNVAHMSLSQXLSL-FFZDEPCBSA-N	472.626	4.148	30	40	JIEB	biogenic
CCOC(=O)COc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408789912	SOSSNXRHNCNRAC-NRFANRHFSA-N	497.931	4.032	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OCC	409244531	FBPGIYULFQLXJN-DEDYPNTBSA-N	470.934	4.426	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)OC)c1	1531256484	BPDPDCHLWZAPSJ-VMMVTCMBSA-N	486.366	4.495	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC(C)C	4761562	LZPZMSQHAQRFAK-RBQRDFNRSA-N	455.551	4.038	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/c2cccs2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8817195	CRJFADGEIIXCTC-YFEUJDIGSA-N	451.555	4.352	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1	8862434	URSPHQRDFSRFKD-XFQAVAEZSA-N	468.554	4.474	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	9046645	YJCGXSOOBAFRDK-XMMPIXPASA-N	462.590	4.203	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nc2scc(C3CC3)c2c1=O	9127798	FUWCALWKSHKYDN-UHFFFAOYSA-N	486.575	4.477	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	9357451	CGLODCSYPOKELY-XMMPIXPASA-N	496.604	4.413	30	40	JIEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1	13040783	VSVNZYGRWCPQKY-UHFFFAOYSA-N	476.407	4.045	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)nnc1-c1ccccc1	13137470	BQXCRCAMJRLTPR-UHFFFAOYSA-N	499.662	4.201	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	18178486	TUYNTUDTTUOBSW-QHCPKHFHSA-N	494.500	4.190	30	40	JIEB	
C=CCOc1ccccc1/C=C1/SC(=O)N([C@H](N2CCOCC2)C(Cl)(Cl)Cl)C1=O	20266032	JRUJQYPMOHIOCL-VMEIHUARSA-N	477.797	4.316	30	40	JIEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)CC1	23186645	NVYAEBKDSWLZMJ-UHFFFAOYSA-N	484.541	4.093	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1Cl	35877251	GMPYZYJHQCCNGQ-FNDUUJAJSA-N	452.334	4.170	30	40	JIEB	
COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1OC	40284168	SCNSCPKSMNSFLV-MCMMXHMISA-N	466.469	4.214	30	40	JIEB	
CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)c2ccccc21	408821526	IMFWOQPXDGJUOQ-NDENLUEZSA-N	463.515	4.103	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1OC	1431218	KTRXIXPOGPUWDC-GYCJOSAFSA-N	493.556	4.256	30	40	JIEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1	2418351	YYIQBDQXNAHSIZ-JFLMPSFJSA-N	471.542	4.199	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)cc1	3269787	SGKVXOHHPDESQQ-UHFFFAOYSA-O	460.476	4.489	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	8441470	KLBGPSXXUCGIIV-RDPSFJRHSA-N	479.529	4.004	30	40	JIEB	
COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1	8917939	DBHFVPDKLVEOMA-FMCGGJTJSA-N	460.438	4.326	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1	8946035	ULVVYUMGXSQAFL-UHFFFAOYSA-N	469.998	4.282	30	40	JIEB	
CCN(CC)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1	9031520	AOJXPXLARKLQEL-HZHRSRAPSA-N	457.625	4.353	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccc(OC)cc2)cc1	9215929	DWZKIAPSNNQIPY-QHCPKHFHSA-N	456.502	4.120	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccncc1	9606499	MMOGRMIMAQLBGJ-QHCPKHFHSA-N	479.606	4.293	30	40	JIEB	
C=CCc1ccccc1OC[C@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1	9781790	XNVACWCCVJPZOD-XMMPIXPASA-N	484.596	4.316	30	40	JIEB	
C=CCn1c(SCc2cn3ccccc3n2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	9958203	PSGWFXAVLBANPV-UHFFFAOYSA-N	482.635	4.102	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	9993768	OADRZFJKAPWDNC-RUZDIDTESA-N	478.589	4.003	30	40	JIEB	
O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O	13638629	VJDHMSBUUMJOHN-VAPWKZFCSA-N	464.322	4.298	30	40	JIEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C(C)C)cc3)n(-c3ccccc3)c2=O)c1	13810849	IUHWBRQMLQOJIJ-SZSWLFDWSA-N	495.604	4.173	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC	18200721	XMTVWQKLZYYXTO-LHSJRXKWSA-N	485.466	4.312	30	40	JIEB	
N#C[C@@](c1ccccc1)(c1cc(C(F)(F)F)cnc1C(=O)c1ccccc1)N1CCOCC1	20405614	HPAVZCYIJKWYRH-XMMPIXPASA-N	451.448	4.431	30	40	JIEB	
Cc1cccc(C(=O)N[C@@H](C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)C(C)C)c1	23076489	OHPUGNVXZKLLPA-XMMPIXPASA-N	478.593	4.336	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nnc1[C@H]1COc2ccccc2O1	23592259	ACVOWDSMHKXPNH-YCRPNKLZSA-N	482.562	4.113	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	59959539	IBGOKLPWTFNOIV-IOCYEQIYSA-N	459.462	4.270	30	40	JIEB	
O=C(N[C@@](C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F	60219027	YFIJKUWKYYOVMD-QQXXKYKWSA-N	493.320	4.427	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	72191843	AUXPCMTXKRSKII-LJQANCHMSA-N	484.651	4.395	30	40	JIEB	
C=CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1Br	95351163	WSJVIZMKGJYERD-QHCPKHFHSA-N	486.410	4.303	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1	101101180	IBMYPJIIQBKZNA-GHNGSUTGSA-N	472.364	4.219	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1	102884138	ACJXTLNDHWTGFP-NHFXJNLRSA-N	480.542	4.412	30	40	JIEB	
C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC	408575069	VXSYIAODNXWUIG-OAQYLSRUSA-N	456.524	4.268	30	40	JIEB	
C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC	408796210	NLDKXRWPVPYBLA-OAQYLSRUSA-N	463.917	4.492	30	40	JIEB	
COCc1cc(C)nc(N/N=C\c2cccc(OC)c2OCc2ccc([N+](=O)[O-])cc2)c1C#N	409089124	LWDHXYFGWKTEBQ-ZMFRSBBQSA-N	461.478	4.350	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cccc1CC	409341039	DFJCTPPNDNPTMU-UHFFFAOYSA-N	463.607	4.304	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(O)=NC1=S	1202496	DOFFYCGQSHVQIL-UKTHLTGXSA-N	462.281	4.270	30	40	JIEB	
COc1cc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc(Cl)c1OCCC(C)C	3354899	QBWJFXGCLQHJFV-UHFFFAOYSA-N	469.925	4.364	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8996895	GSUAPQICMOEPKC-IBGZPJMESA-N	497.301	4.315	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9271186	MPKGJQPFYUGKMB-HOGKFDNTSA-N	454.954	4.278	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2OC)SC1=S	9553627	TUEPWTPQKCDOGF-ZHZULCJRSA-N	472.544	4.448	30	40	JIEB	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1O	9559959	YDNNZNOXPPBIMH-HOCLYGCPSA-N	471.937	4.466	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9577818	DNQYHKUVZKQISR-INIZCTEOSA-N	494.617	4.295	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C	19928781	LZUBTCJJOQXXIP-VWLOTQADSA-N	477.605	4.156	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1	19938444	YMXHMUCKUKHMIO-CJAUYULYSA-N	478.589	4.329	30	40	JIEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1	25101047	PZXXWFDYBMNKGE-DEOSSOPVSA-N	463.545	4.127	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32507361	KUMATQCAPSAUQF-LHUFXSHWSA-N	489.833	4.491	30	40	JIEB	
Cc1csc(Sc2ccc(/N=C(\O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2Cl)n1	84271363	VDWSEGKODBLCBK-UHFFFAOYSA-N	466.997	4.342	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1O	102630760	NATBMYUORGBLDX-CFDPHTCUSA-N	477.336	4.485	30	40	JIEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1	102881929	NQYWURCOAAEYCJ-COUQNMRISA-N	474.605	4.232	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Br)c1	102895672	UIWRKGGKHAZOLV-YDJIHCHBSA-N	474.351	4.304	30	40	JIEB	
CC(=O)N1CCc2c(sc(NC(=O)[C@@H](C)Sc3ccccc3NC(=S)NC3CC3)c2C#N)C1	215675407	RWYVCWXHICSNHA-CYBMUJFWSA-N	499.687	4.092	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1	408719353	LQLPYYRIVAJSSI-SNJQRJECSA-N	462.933	4.459	30	40	JIEB	
O=C(O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	409281231	NGAJPFLNYIPCQJ-UHFFFAOYSA-N	484.424	4.064	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409356477	GTQBGHOIOGEUEP-OAHLLOKOSA-N	462.019	4.150	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	409403641	IROVONORUQPDKY-HTUUBCJYSA-N	450.922	4.459	30	40	JIEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2302941	IQVPITOSAHMAOX-FQEVSTJZSA-N	462.985	4.133	30	40	JIEB	
CCCCN1C(=O)[C@@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	4127390	ILGVDTURVSQZSL-HXUWFJFHSA-N	492.947	4.205	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4766178	LUSQSESZHFVAHD-LDLFBNOTSA-N	467.562	4.184	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(Br)cc1	6499123	JBRQHRGHLMMFNY-IBGZPJMESA-N	450.292	4.018	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]13)CC2	8681868	ZFZHYNHHVLSRHQ-RLYLMJPFSA-N	455.595	4.148	30	40	JIEB	biogenic
CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1	9410820	ODLSAQJUSJKNBU-OXJNMPFZSA-N	454.573	4.396	30	40	JIEB	
CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)c1	12796619	ZPEQODSRMASITK-HNNXBMFYSA-N	459.531	4.110	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2cc(Cl)ccc2c1=O	12983472	BNWPVCXFWOSBSI-FQEVSTJZSA-N	498.004	4.463	30	40	JIEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2C#N)C1	14240891	JKRBENPJAHMHAN-CRYYWNKWSA-N	490.629	4.493	30	40	JIEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	19723323	WSZPUINTHXZVTO-OZWPHOJSSA-N	499.604	4.057	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1	19867887	QPDSVPYWWGSDAN-XYHFKSGJSA-N	464.562	4.024	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	20133392	DTONMURUYXZEQQ-FQEVSTJZSA-N	457.596	4.079	30	40	JIEB	
C[C@@H]1[C@@H](NC(=O)Nc2cccc(F)c2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12	20467348	SWCUGSJOBAQGOK-NFIYDPBHSA-N	472.605	4.147	30	40	JIEB	biogenic,in-vitro
CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1OC	59484735	AQFSHPGSSPEJJG-YDZHTSKRSA-N	491.329	4.247	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1Cl	97969088	RSUHLSMHFFDYOF-NRFANRHFSA-N	469.900	4.353	30	40	JIEB	
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OC	101014584	JWVMHEXNELRSRL-UEIJICEPSA-N	467.609	4.081	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	102169044	ZBAFHWMRMFMXSQ-NXLSWJSLSA-N	495.576	4.311	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102511012	BNIVYDDGDHLWKG-YDJIHCHBSA-N	450.516	4.491	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC	102534250	NAGWMTNKEUWCHZ-SBXHHDGASA-N	472.497	4.289	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1	102716461	CVLUBFRSRKNLHC-AYWGPLOBSA-N	453.535	4.194	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1cccc(Br)c1	408592613	ZTLULUYDRWKIDO-WKBLBQNHSA-N	464.363	4.244	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)ccc1O	408749465	PBJGSDDDHONYCP-CXUHLZMHSA-N	466.300	4.287	30	40	JIEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1	408989890	JHLDJCHLHKQHLZ-ATVHPVEESA-N	464.507	4.437	30	40	JIEB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)ccc1Cl	409153282	HMFLLLLVWSQALV-GIJQJNRQSA-N	469.906	4.063	30	40	JIEB	
C=CCn1c(C)cc(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1C	2622762	ZSLLNICAHLJPJY-UHFFFAOYSA-N	461.949	4.352	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9185001	AMHFRWHIWYLKCF-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354134	QBOSTIDQGYKOSS-MWTRTKDXSA-N	451.519	4.024	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1	9597068	YHMFCNGGBRGKPI-CIAFOILYSA-N	495.376	4.051	30	40	JIEB	
COc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC	12447566	HYTVOGWAHDOHAJ-VEAWFHDZSA-N	493.563	4.258	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1	16741552	OFZZMLXHDWZLLP-RUZDIDTESA-N	494.588	4.167	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1	20219429	WXBQNYLOBFXMRG-HSZRJFAPSA-N	478.545	4.370	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	20395116	OCOLOEYFMSNURV-VWLOTQADSA-N	496.604	4.411	30	40	JIEB	
COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C1=O	100274691	PLNFMRLKNQLPPH-UCQKPKSFSA-N	462.546	4.084	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1ccc(Br)cc1	408587472	GENBKZLYQOGVOJ-ZCMLJCOHSA-N	464.363	4.244	30	40	JIEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(O)c1	408587883	HQEIUCCOVAYXQS-FDTQLSBNSA-N	452.510	4.406	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Cl	409237038	VCNMEQYKTORINC-XDHOZWIPSA-N	472.328	4.099	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	6090198	KDIZWUOPGXPPRJ-DEOSSOPVSA-N	474.513	4.276	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	9310957	QUXIAFVOHBZFBE-XNTDXEJSSA-N	461.699	4.334	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C	13570528	BAUBRLUZSULGLV-GOSISDBHSA-N	482.489	4.169	30	40	JIEB	
COCCN1C(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)S/C1=N\c1ccc(C)cc1C	15979156	FHRSPKVPKNMRIV-UOODYVSWSA-N	459.999	4.241	30	40	JIEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)c1	19927873	BZZGCOOUUNEVBP-HYARGMPZSA-N	471.564	4.339	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20264612	JHLAYYDKXDRVJI-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c(OC)c1	20575616	GNPVTRXKPCXDMJ-MOSHPQCFSA-N	456.545	4.252	30	40	JIEB	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20608659	OFPBVLYQKYTPTO-POCHDABASA-N	468.594	4.097	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(Br)cc1	102538781	DHSLXWMKHGBOSV-GHNGSUTGSA-N	492.439	4.286	30	40	JIEB	
CN(C)[C@@H](CN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1	102702949	VSLFXYOABMMVER-ZYNFKTDBSA-N	454.573	4.240	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102729353	BTIAXYYFFPFOBM-MRJHHRETSA-N	452.438	4.156	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102876646	OHYZMSZVLIPHLC-JBCNATCCSA-N	451.910	4.057	30	40	JIEB	
CCOc1ccc(N2C(=O)/C(=N/Nc3ccccc3OC)C(=O)N(c3ccccc3)C2=S)cc1	104142295	VVNJBMKXFVNFKJ-HPNDGRJYSA-N	474.542	4.227	30	40	JIEB	
CCOc1cc(/C=N/n2c(S)nnc(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1	408808277	FIDWHLOBJHGKSA-AUEPDCJTSA-N	465.362	4.402	30	40	JIEB	
N#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I	408814571	GAZMPMOOKOISJO-WJDWOHSUSA-N	462.268	4.434	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(C)cc1	408901320	DDLBJMBTNNLBHV-KGENOOAVSA-N	462.571	4.124	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC	408984454	RHKQPTUWMUIYCC-SXGWCWSVSA-N	473.312	4.379	30	40	JIEB	
CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409282440	ONGDXZIXMJVIEN-UHFFFAOYSA-N	476.577	4.334	30	40	JIEB	
Cc1ccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Cl)cc2[N+](=O)[O-])cc1	409353876	TZKCTOOCFASQED-UHFFFAOYSA-N	464.865	4.433	30	40	JIEB	
COc1ccc2c(CCN/C(=N/C(=O)c3ccccc3F)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758427	GGCOVSMSFLPVET-UHFFFAOYSA-N	460.513	4.163	30	40	JIEB	
Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(F)cc4)c(=O)[nH]c3=O)N2)cc1	8829900	UVWNKIZDVOMCKS-UHFFFAOYSA-N	486.347	4.166	30	40	JIEB	
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	8854693	SNRQEWDWZHYCPQ-RNECYNAXSA-N	493.588	4.467	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	9360433	OFCJXBLEQPDCDB-XMMPIXPASA-N	482.577	4.021	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1	9762433	CFTYILRFCDYAMM-RTXGADQUSA-N	487.350	4.394	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2)nc1C	17124014	SYDJZECKSUCKFV-LJQANCHMSA-N	478.526	4.338	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1	20393431	FIWFUTNOMGKOPP-IQGLISFBSA-N	478.589	4.329	30	40	JIEB	
C=CCc1ccc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1	27530881	RWSRVDZRGRMMDR-OAQYLSRUSA-N	450.501	4.004	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	33691543	KVOBPTPXMJJCEO-WQWSHVPRSA-N	489.568	4.442	30	40	JIEB	
CCOC(=O)N1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)CC1	41586033	UNUDOEJERJJXCR-OEAKJJBVSA-N	475.545	4.083	30	40	JIEB	
Cn1c(Sc2ccc(/C=N/NC(=S)c3ccccc3)cc2[N+](=O)[O-])nc2ccccc2c1=O	59488560	DJEGWBKCQCBYEZ-ZVHZXABRSA-N	475.555	4.292	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	101100205	JKPUOGULYQAUAB-YDJIHCHBSA-N	484.325	4.297	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC	102545931	UQXHPJOSOPOSEP-AYWGPLOBSA-N	460.486	4.124	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1Cl	102874052	GQHKTYIKPUPYIV-JBCNATCCSA-N	451.910	4.057	30	40	JIEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC	408531057	LUKBJNMNZKIQBA-UNOMPAQXSA-N	454.460	4.087	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1OCC#N	408852065	HPRXPAGISBNLIB-LICLKQGHSA-N	498.333	4.033	30	40	JIEB	
COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc(I)c1OC	408977982	GOBRFEADCXTKTE-UHFFFAOYSA-N	457.271	4.491	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409036945	MMRLBMBEOHGBNM-UMDHDWCXSA-N	499.177	4.114	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409068829	IXRQXCXUQDTZOI-HGLKBHAMSA-N	470.341	4.010	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OC	409083809	VRRYUCZECCKKBX-WJDWOHSUSA-N	482.318	4.090	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	409132424	XWUDVYZUEBLCPV-UHFFFAOYSA-N	491.613	4.362	30	40	JIEB	
CCN1C(=O)/C(=C\c2ccc(C)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409151291	FYAWYAKJMWGQBD-JUMVDPBBSA-N	465.575	4.100	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	409173139	KTHWJLFYDFNYDN-CXUHLZMHSA-N	461.699	4.220	30	40	JIEB	
CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)cc2)C2=C1CC(C)(C)CC2=O	409223472	HXFOLXVIHODELW-UHFFFAOYSA-N	450.579	4.256	30	40	JIEB	
N#Cc1ccc(C(=O)OCC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1	3433546	FAYMKSHQVRKUPH-QFIPXVFZSA-N	454.935	4.478	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	8740692	AKRFCJDEDQZKKW-SFHVURJKSA-N	482.489	4.169	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	9272401	XWWAJNKYYBUGGW-UTKZUKDTSA-N	457.910	4.115	30	40	JIEB	
C=CCn1c(=O)c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(C(F)(F)F)ccc21	9409611	UQTPGYPLVJRJQR-UHFFFAOYSA-N	486.494	4.009	30	40	JIEB	
N#Cc1ccc(COC(=O)COc2c(I)cc(Cl)c3cccnc23)cc1	9561936	IOCCEKOTQUORRO-UHFFFAOYSA-N	478.673	4.487	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)CC1	10292659	DRSDUSVQKCZSTC-HSZRJFAPSA-N	483.590	4.065	30	40	JIEB	
CC[C@@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	12418440	OEVAXQLYFUYSEB-VQTJNVASSA-N	499.658	4.311	30	40	JIEB	biogenic
N#C[C@@]1(C(N)=O)[C@@H](c2ccncc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	12428980	HGRMLWFJJBKCES-VUMQFKOGSA-N	472.907	4.120	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C(C)C)C(C)C)cc1OC	15023265	BYHHZJANVZDISH-XMMPIXPASA-N	466.578	4.401	30	40	JIEB	
CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1	15881890	BAZFWGUZHHWKQS-UHFFFAOYSA-N	493.545	4.114	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)cc1OC	15920280	ARCFBRIGJUTMPU-JOCHJYFZSA-N	451.450	4.257	30	40	JIEB	
COc1cc(C(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1O	23165267	FXAUDLJHBKRAPR-IZZDOVSWSA-N	454.500	4.382	30	40	JIEB	
C[C@@H]1CCCN(C(=O)C2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)C1	32927225	WKJRIOSJXHPRNS-GOSISDBHSA-N	456.656	4.188	30	40	JIEB	
COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])cc1	100032579	YVMWFFMHCJRRHM-WSDLNYQXSA-N	481.377	4.085	30	40	JIEB	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102076683	OQMIVSKGJCAITR-NKHPTUSLSA-N	492.616	4.418	30	40	JIEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)C1=O	408533021	PHCOYZDYFFFABM-ODLFYWEKSA-N	486.933	4.366	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OCC)c2)SC1=S	408573306	JTKIWUJKTZBFSR-STZFKDTASA-N	484.599	4.499	30	40	JIEB	
C=CCOc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	408888908	CRNLUNYPUIECHF-VXLYETTFSA-N	451.233	4.285	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1nc(Cl)ncc1F	409005003	BWBJARQKLPLKLA-GZIVZEMBSA-N	462.781	4.332	30	40	JIEB	
COc1ccc(/N=C2/S[C@@H](Cc3cc(OC)c(OC)cc3Br)C(=O)N2C)cc1	409142840	CPCXLKCEOBYEHV-LQTLECTNSA-N	465.369	4.279	30	40	JIEB	
C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)c1	409191450	HTYFZYYOYBBGOJ-QNGOZBTKSA-N	464.518	4.101	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc2c(c1)OCO2	409203365	VTDAKEFDMIILAX-UHFFFAOYSA-N	451.519	4.186	30	40	JIEB	
CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nc2ccc(Br)cc2c1=O	3447699	ZJNBUOZFXNJHFA-GFCCVEGCSA-N	457.353	4.170	30	40	JIEB	
COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccc(OC)c(OC)c4)nc32)cc1	9411091	KCOWQCVZZKKHCV-XODNFHPESA-N	486.532	4.262	30	40	JIEB	
C[C@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NCc1ccccc1Cl	12779126	KEGWSETULRBWFJ-AWEZNQCLSA-N	465.966	4.238	30	40	JIEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	14133465	JJWNPFXNLIMZHE-UHFFFAOYSA-N	452.536	4.089	30	40	JIEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1C	20310006	AVEYTFRZZXVOAX-XMMPIXPASA-N	466.578	4.326	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)nnc1-c1ccco1	28503467	XONSHJHCRUSXMP-SFHVURJKSA-N	454.552	4.197	30	40	JIEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1	36046209	LDQOJQYREVXTNR-OYKKKHCWSA-N	479.449	4.365	30	40	JIEB	
CCOc1c(I)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC	59484739	VOYOUHRICKGTNW-YDZHTSKRSA-N	491.329	4.247	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1	102541099	UGVHWSKEPHPCOR-NPJIAGGLSA-N	492.616	4.055	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102705465	PGIBIBUMXSXYOE-LFVOPCPISA-N	469.837	4.180	30	40	JIEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102892243	QETOEYWJALGRFZ-ONDFOOFZSA-N	478.589	4.172	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1	104236266	RRNJWJPAZSYOAP-SBXHHDGASA-N	458.514	4.037	30	40	JIEB	
CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl	409176668	UPZHLXPNQKILRQ-BAWWGMJKSA-N	485.923	4.266	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1	409324194	ROCVWKBECJOEGN-LBPRGKRZSA-N	487.310	4.388	30	40	JIEB	
O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1	409409165	NNUDADLPZAKTDR-WZBLMQSHSA-N	499.748	4.463	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1Br	1460871	PAFKIEFUDMSJCT-JLBUNGTFSA-N	476.367	4.014	30	40	JIEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1	2382370	BEEYJLQBOGUXKL-WKULSOCRSA-N	478.512	4.396	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(CC)cc2c1=O	2633802	CXDCQBCRUPGFJE-ZDUSSCGKSA-N	456.593	4.284	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C(F)(F)F)cc1	4762701	QHGWFFABMVHAFZ-OEPMTFCVSA-N	465.468	4.270	30	40	JIEB	
C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	8633140	DLZQVWVGDHEYJI-OAHLLOKOSA-N	456.637	4.204	30	40	JIEB	
CCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1OCC	8836097	KJRRYWNTANSNDN-OAQYLSRUSA-N	487.604	4.384	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccco3)[C@H]2c2ccccc2)nc1C	16741881	DQYIPTVXYAOYIY-DOJUMQAQSA-N	450.472	4.014	30	40	JIEB	
COc1ccc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1	18198563	XLKABQAYGXKAJZ-QKKBWIMNSA-N	477.517	4.108	30	40	JIEB	
COc1ccc(Br)cc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1ccc(F)cc1	33891281	OKKNYVWPIKEERW-SKBBABIMSA-N	450.333	4.451	30	40	JIEB	
CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(OC)cc1	36612873	HCBPRPGNCQPUAF-LJQANCHMSA-N	488.516	4.171	30	40	JIEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	97968794	CXIDHNLYQVKZQZ-LJQANCHMSA-N	457.939	4.275	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccccc1	104214842	PLMSAANMGJPFCL-JBCNATCCSA-N	475.372	4.137	30	40	JIEB	
N#CCn1c(CSc2nnc(COc3ccccc3Cl)n2C2CC2)nc2ccccc2c1=O	3456355	DUTVRLYHDKIOMB-UHFFFAOYSA-N	478.965	4.371	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC	8845142	WVQZBMSSWAXBBC-SANMLTNESA-N	468.513	4.496	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)Cc2nc3ccccc3s2)nnc1[C@@H]1COc2ccccc2O1	8848571	SURWVHRPVDQBNT-IBGZPJMESA-N	493.614	4.337	30	40	JIEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1	9042210	ULHFHWBAUBHTJR-NHFXJNLRSA-N	469.335	4.179	30	40	JIEB	
Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(F)cc1	9129370	KLOCQVYXSABASB-UHFFFAOYSA-N	461.493	4.379	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9236452	HOEXWACPUDOSNI-HOGKFDNTSA-N	472.607	4.309	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1	9239985	WLHIZXOKDYJUGQ-NPJIAGGLSA-N	476.573	4.190	30	40	JIEB	
N#CCn1c(CNc2cccc(C(=O)NC3CC3)c2)nc2scc(-c3ccccc3)c2c1=O	9461387	GINRUJDYAZPCFW-UHFFFAOYSA-N	455.543	4.153	30	40	JIEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Br)cn3)nc21	9805944	ZVGFNMGEXAIIHN-UHFFFAOYSA-N	455.341	4.054	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2Br)cc1OC	18200717	SUWXIGLHCYNQDY-ZSEKCTLFSA-N	496.365	4.056	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2)cc1	20192291	QAUASNNXAMOBCF-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33737964	FLRZPGRZCILTGX-IBGZPJMESA-N	493.633	4.240	30	40	JIEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1	36618853	BVDPLAZLSCSCCS-DBFUSPAUSA-N	469.998	4.412	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCC(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)CC2)cc1	48278139	VBHDUOVXJHKSTN-MFMCTBQISA-N	492.623	4.383	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OCC(C)C	102175508	SUZPVNMPPWKSSN-NXLSWJSLSA-N	450.579	4.403	30	40	JIEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(OCc3ccc(Cl)cc3Cl)c2)C1=O	113830946	IMDJCTKCRRQBIT-SXGWCWSVSA-N	461.301	4.229	30	40	JIEB	
CCOC(=O)C[C@@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918704	BSEFGIOFPADDGU-IRQDEKFDSA-N	460.611	4.333	30	40	JIEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1	408889262	BHEWTYYQKOKIBL-BUVRLJJBSA-N	469.519	4.193	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N	409307224	RZCCEOOWJREDSZ-UHFFFAOYSA-N	485.338	4.084	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC	409311359	GANDBGVJPBCXJJ-UHFFFAOYSA-N	459.300	4.301	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)cc1	409316340	YPFCMDSVUUZSOG-CABCVRRESA-N	486.366	4.495	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4789245	PXZHVBDNQFBZRQ-UWSIMGETSA-N	499.604	4.058	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2cc(Cl)ccc2c1=O	8706992	HJSPWZKQCLLTST-UHFFFAOYSA-N	465.970	4.347	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1	9008138	NAJBBQDLHNZIOG-MRJHHRETSA-N	487.394	4.221	30	40	JIEB	
COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	9257308	ZNNFMDSCROMXRU-AWEZNQCLSA-N	468.608	4.051	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1	9292603	NVPZWFWRNFXONL-QMHKHESXSA-N	461.493	4.014	30	40	JIEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c([N+](=O)[O-])c1	9402891	ZBGJXLLFWFXWRG-JXDROGBKSA-N	491.529	4.159	30	40	JIEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1	11067350	OQKVWSYUIWSTED-UHFFFAOYSA-N	462.641	4.139	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N/NC(=S)NC3CCCCC3)cc2)cc1	12531683	UZGOKRCCPAUPJI-LFVJCYFKSA-N	460.625	4.017	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	12570378	YZEAANHVKLGIHV-UDWIEESQSA-N	469.907	4.023	30	40	JIEB	
COc1cc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc(OC)c1OC	20102581	SSGVCCSCIBRJAP-BBATYDOGSA-N	453.520	4.161	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nnc1[C@@H]1COc2ccccc2O1	23592253	ACVOWDSMHKXPNH-VFNWGFHPSA-N	482.562	4.113	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(O)cc1	102541298	XMNDUVZDZIQHTG-CJJGVWJISA-N	486.568	4.263	30	40	JIEB	
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	408563502	AQAVSDFHIFWDJS-QALYSUAOSA-N	480.524	4.192	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1C	408857397	UWDUYWRLEMORPC-PZDISWOBSA-N	462.325	4.468	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC	409172019	AWBJVNVHXDMGQC-ODLFYWEKSA-N	456.907	4.036	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O	409293802	JLRZAJNJGDNLFP-UHFFFAOYSA-N	451.118	4.072	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	409338324	HTPOLIZRPHKLDE-HNNXBMFYSA-N	455.971	4.339	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(NC(C)=O)cc3)C[C@H]1C)C2=O	524731189	MYOAXMIUCJZDQV-YYUOZPCZSA-N	470.909	4.234	30	40	JIEB	biogenic
N#Cc1cccc(COc2cccc([C@@H]3NC(=N)Nc4nc5cc6c(cc5n43)OCCCO6)c2)c1	603938032	MUQZDXKLDHSXAX-XMMPIXPASA-N	466.501	4.145	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nccs2)c1	3608181	DKTHPCQKFZLHNI-UHFFFAOYSA-N	463.968	4.439	30	40	JIEB	
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)Nc3ccccc3C#N)[C@@H]2c2cccs2)cc1	9602113	GKNIBNZBMPFVLZ-YADARESESA-N	459.527	4.204	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1	13505812	LORJQICPPRRGEL-QHCPKHFHSA-N	472.973	4.170	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccnc3)c2c1	15920429	DFLLTJQIIKYAEH-DEOSSOPVSA-N	453.498	4.393	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)o1	20219845	OHLVQHGLLKKREM-NRFANRHFSA-N	452.507	4.263	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1	96021752	XDPZRTZZFOLITE-RRPPUSTOSA-N	463.571	4.371	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(C#N)c1C	102223789	ONTQXEXMBMROFD-CFYSCFQDSA-N	473.986	4.284	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	102523929	SJWNMVXPTGZCIQ-YDJIHCHBSA-N	484.325	4.297	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)/C=C/c4ccc(Cl)cc4)n(CC(C)C)c3nc12	102742203	FRKQDQQXMIETSR-LIVMYXSUSA-N	471.948	4.279	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1	102771357	WQFRMIKYADQRLS-MWCANZRFSA-N	455.510	4.380	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102858682	GSRSQWJRKPMZNT-SBXHHDGASA-N	474.513	4.205	30	40	JIEB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222777346	SDYXUUSYWFGMLZ-UHFFFAOYSA-N	475.570	4.046	30	40	JIEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1	225753573	DSBSHZYFKRJWKF-UHFFFAOYSA-N	476.630	4.042	30	40	JIEB	
C#CCOC(=O)c1ccc(OCc2cccc(Br)c2)c(I)c1	226326124	VOUAOJAEPZMVJI-UHFFFAOYSA-N	471.088	4.423	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1CC=C	408761982	IMVXYFOZXPBJLF-XMHGGMMESA-N	479.330	4.164	30	40	JIEB	
N#Cc1ccccc1COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408771518	GYNDKELVMNMKAJ-FYJGNVAPSA-N	457.873	4.457	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409255143	YEZHARHGCCRJTJ-WOJGMQOQSA-N	457.324	4.424	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409347634	QIRQVZQMHNVCHD-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(CCC(=O)O)cc3)C[C@H]1C)C2=O	524731304	RZNZWPSKKHVMOB-SHZVTRLKSA-N	485.920	4.293	30	40	JIEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1O	1531238720	QRJSTHJOKOPTKR-LSHDLFTRSA-N	495.171	4.470	30	40	JIEB	
N#Cc1c(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2	1441822	CELBBFHWKMUGCM-JOCHJYFZSA-N	495.601	4.392	30	40	JIEB	
COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc(OC)c1OC	2103168	BAVBCLFKILOYNV-WNFQYIGGSA-N	476.437	4.277	30	40	JIEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)o1	8903870	IRYACOSIZAYCKH-JBCNATCCSA-N	452.507	4.106	30	40	JIEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccc(F)cc5)c4ncn3n2)cc1OC	9060959	KSSDBGBPKWQRIV-KVSWJAHQSA-N	474.496	4.392	30	40	JIEB	
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C#N)oc2ccccc12	9171442	GQISQNXIQDSPNH-UHFFFAOYSA-N	453.911	4.396	30	40	JIEB	
CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)Cc3ccc(C#N)cc3)ccc21	9207832	AAYMHAARKVRDFF-UHFFFAOYSA-N	460.559	4.086	30	40	JIEB	
C=C(C)C/N=C1\S[C@H](CC(=O)Nc2cccc3ccccc23)C(=O)N1/N=C/c1cccc(O)c1O	9490918	ZCASTGLZAKSOAO-REPYCVTMSA-N	488.569	4.490	30	40	JIEB	
N#Cc1ccc(-n2c(SCC(=O)NCCCOCc3ccccc3)nc3ccccc3c2=O)cc1	12983579	FCIHBUXCJRLDTK-UHFFFAOYSA-N	484.581	4.073	30	40	JIEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1	13562929	NMKSEBSHQUTGGG-XMMPIXPASA-N	458.518	4.295	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c1	18097469	LVPUZIXAKDOORG-WNMDNWPKSA-N	490.585	4.302	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Br)cc2)cc1OC	18199067	SIWFULFYQXPRKR-SZNDQCEHSA-N	496.365	4.056	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Br)c2)cc1OC	18199071	RHGLPOAMHDWBAB-QKKBWIMNSA-N	496.365	4.056	30	40	JIEB	
COC(=O)[C@@H](/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CC(CC(C3)C1)C2	19989827	JXNIORYWPWFIGP-UJWRZKHTSA-N	451.317	4.240	30	40	JIEB	
CC(=O)Nc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1	20558831	JSYFIJNRMYPADH-BUVRLJJBSA-N	461.543	4.440	30	40	JIEB	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	20594845	SYWFTAAQABFFJS-ZAOYMGCJSA-N	455.551	4.042	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)C(C)(C)c2ccccc21	32670161	LAZDQSPYYLXZFM-JLPGSUDCSA-N	464.537	4.102	30	40	JIEB	
CCCC(=O)O[C@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	70692383	ZSPGCTALETZWPV-SXHJYDLJSA-N	472.553	4.377	30	40	JIEB	biogenic
CC(C)(O)C#Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100074441	AKCBEHQKWYGBDE-UHFFFAOYSA-N	450.575	4.041	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101503830	QBQKSKQWAFLHSX-MOBKVPTQSA-N	457.442	4.180	30	40	JIEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1	102564388	LTDNGLSODXXGNX-NPJIAGGLSA-N	470.525	4.146	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C	102710926	JXPVDKHXFMMOJS-SELCWUDQSA-N	482.489	4.012	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc([N+](=O)[O-])cc1	102737044	HLEXBWGTJVPSGZ-WZLGSTDNSA-N	493.560	4.072	30	40	JIEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1	102787788	SODRALZWDMOYRB-SOYKGTTHSA-N	463.559	4.331	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102859580	BSXGRLXEFUQMJN-SBXHHDGASA-N	458.514	4.419	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1	102886473	ROVZIWYOBXMVFD-NHFXJNLRSA-N	451.862	4.342	30	40	JIEB	
COc1ccc(N2C(=O)/C(=N\Nc3ccccc3C)C(=O)N(c3ccc(C)cc3)C2=S)cc1	104142366	KFPPZCQLBYDTTA-QYQHSDTDSA-N	458.543	4.445	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118918625	BGGUBFNGVWSMLV-LEMKNBMOSA-N	451.611	4.394	30	40	JIEB	
Cc1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1I	408743220	VLLGIICEOWJLIN-SLSPDHCBSA-N	497.745	4.019	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OC)c2)SC1=S	409351527	UTWBVYGYOXWXNQ-LCYFTJDESA-N	461.346	4.086	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC#N)c([N+](=O)[O-])c1	1531188324	HZNHXPUWBAZKNU-MSXFZWOLSA-N	484.310	4.149	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	5921172	JETDTPFWOYIMBP-HSZRJFAPSA-N	463.486	4.474	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2	8300274	AVTSGGQBNFDPMC-QFBILLFUSA-N	499.514	4.214	30	40	JIEB	biogenic,in-vitro
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)o1	9042319	USCWCVRQWAJFPV-JBCNATCCSA-N	460.958	4.404	30	40	JIEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2	9090949	GLUHIOHIFKAAOA-FSJBWODESA-N	455.521	4.287	30	40	JIEB	
C/N=C1/S/C(=C/c2ccccc2OCc2ccc(I)cc2)C(=O)N1C	9261259	QRMXCBCKPRWYAP-WZOFUNJYSA-N	464.328	4.402	30	40	JIEB	
COc1ccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)cc1	9427021	BSHOLXGYLZWLMX-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	biogenic
CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1	9483380	FWKIOYPTXJPQKK-HHHXNRCGSA-N	460.622	4.371	30	40	JIEB	
O=C(/N=C1\c2ccccc2CN1c1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1	12581197	IIXZEDYRLJXYFJ-SOYKGTTHSA-N	463.534	4.217	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20327299	RQAVDMOYMXSNOP-NIYFSFCBSA-N	490.600	4.495	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1	22256266	JGNQQDNWDFPTMU-NRFANRHFSA-N	476.577	4.493	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3noc(-c4ccc(Cl)cc4)n3)nnc12	29253663	YNAWXSKTUMSXJU-UHFFFAOYSA-N	450.911	4.226	30	40	JIEB	
C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@](=O)CC(=O)Nc1ccccc1CC	35683067	LXVIXMNGYVKEBW-PMERELPUSA-N	487.423	4.126	30	40	JIEB	
C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1	64985764	DNUARHDDINRGJA-HSZRJFAPSA-N	484.961	4.500	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	100229811	YOLRTDIEYOGEPB-MVXXJBGASA-N	482.290	4.004	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101313401	FXVQPKXAMZOBOO-AYWGPLOBSA-N	461.493	4.099	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102368993	SGBGKKVQVKTXNR-WOOAAIBNSA-N	480.502	4.168	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1	102881392	BREUSJVLRPXROP-SBXHHDGASA-N	458.514	4.419	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)/C=C/c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	102985916	QCORVSOHHMRPAJ-WYNMXSALSA-N	467.477	4.207	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC#N	408788985	GWJZJWBVEFEOIY-IBGZPJMESA-N	465.303	4.093	30	40	JIEB	
C=CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409036131	KVIPFAJJPBOUCW-QFVBLGFASA-N	495.000	4.017	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC#N	409301777	DMVWAKCQQCEBEF-UHFFFAOYSA-N	475.730	4.168	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)C)cc1	409354621	AGKYCXHQRYNBPT-UHFFFAOYSA-N	467.570	4.387	30	40	JIEB	
C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OCC	8438904	YJRWUVAOIVDIQJ-AULJNTNUSA-N	450.516	4.118	30	40	JIEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2Cl)OCO3)C1	8920324	XAQBDLFJHZWJEJ-FNORWQNLSA-N	493.363	4.303	30	40	JIEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1	12421101	HKHFVOOCBDQOAY-UHFFFAOYSA-N	452.536	4.009	30	40	JIEB	
C=CCN(C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	12986339	LWUVWDBLPAURRJ-HNNXBMFYSA-N	498.586	4.262	30	40	JIEB	
COc1ccc(N2C(=O)/C(=N/Nc3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1	16981992	XXAQEKALAMKVCS-HPNDGRJYSA-N	474.542	4.145	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)cc1	20219859	HJPLFIAXIYDKIY-QHCPKHFHSA-N	478.545	4.370	30	40	JIEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	20444901	RLGIUQRNVNCZEX-ZLRXHDJFSA-N	497.686	4.157	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O	20461064	LSLWMDPPBZSLMI-RUZDIDTESA-N	496.604	4.356	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	34888667	RSRJUAXAGIPFFL-UPKQVVFYSA-N	455.551	4.040	30	40	JIEB	
C[C@H]1CN(c2ccc(C(F)(F)F)cc2N/C(O)=N/S(=O)(=O)c2ccccc2F)C[C@@H](C)O1	36489947	JQCIBECHAXDELD-BETUJISGSA-N	475.464	4.173	30	40	JIEB	
C=CCc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc(OC)c1OCc1ccccc1F	41107926	CVKOYRAERLNUMC-CGQRCSLRSA-N	450.495	4.391	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OC)c1OCC#N	59136392	QVDKPEPYIDMWHX-FOWTUZBSSA-N	451.479	4.137	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	97955205	JUYRORHXIKTYJM-BCHFMIIMSA-N	499.567	4.440	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1	102650359	GQXIFEUKAWMIGY-HOGKFDNTSA-N	464.905	4.374	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102879576	VMNUKWGQEFEPIT-ZHHPLPSFSA-N	490.516	4.092	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1	102885294	FWNQNZUHFFEUPQ-NPJIAGGLSA-N	473.525	4.429	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	170412017	ARVBKJWATBVNNO-QFIPXVFZSA-N	484.505	4.005	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccc(F)cc2)cc1	226067185	ARVRFDGIETXTBH-UHFFFAOYSA-N	451.523	4.030	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1ccccc1	409067444	QVLJROCSUXTOCK-HZHRSRAPSA-N	484.508	4.375	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409348390	PAROLSWKCWJDCV-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	409362667	SFORKJSHWXTHIZ-UHFFFAOYSA-N	467.570	4.189	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)c(OC)c1	1531297551	GDFIIZFYXQFIDI-ZMOGYAJESA-N	474.355	4.410	30	40	JIEB	
Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O	4925138	JDYIMACLGXQQLJ-RSFOSLOZSA-N	459.369	4.016	30	40	JIEB	
C=CCN(C(=O)[C@@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1)c1nc2c(s1)CCCC2	12568703	OOGLDEFKJFFLHU-CQSZACIVSA-N	475.998	4.265	30	40	JIEB	
Clc1ccc(/C=C2\CCC(/C=N/N3CCN(c4ccccn4)CC3)=C2N2CCOCC2)cc1	12576810	AZVALAWTQMIOHH-MFQKMQHYSA-N	464.013	4.307	30	40	JIEB	
Cc1cc(C)nc(N/C(=N/C(=O)CCc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1	18077224	YGAWFYMWUKANRA-UHFFFAOYSA-N	458.541	4.473	30	40	JIEB	
COc1ccc(Br)cc1-c1nc(CN2CCN(c3cc(C#N)ccn3)CC2)cs1	25047084	OLAPFOCIYNPFQK-UHFFFAOYSA-N	470.396	4.170	30	40	JIEB	
N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(N3CCCCC3)cc2)cn(C2CC2)c1=O	32957757	PONJCDVYAFTWMC-UHFFFAOYSA-N	496.567	4.294	30	40	JIEB	
COc1ccc(/C(C)=N/OCc2nc3c4c(C)c(C)n(Cc5ccncc5)c4ncn3n2)cc1	95101287	BIXVNCWIGRJPQP-OCSSWDANSA-N	455.522	4.089	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCC)cc2)cc1	102925004	CUNNLRAUHCZRDZ-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1O	408600055	SGXKOBGBJNULHS-UHFFFAOYSA-N	463.332	4.469	30	40	JIEB	
COc1cc(/C=N\c2ccccc2Br)cc(I)c1OCC(=O)O	408905065	SPDFQVFMHQHSBM-UWVJOHFNSA-N	490.091	4.276	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1OCC(=O)O	408908268	QXWSMSMCAYDLPA-HLNFITAXSA-N	491.363	4.463	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1	409113166	GYFOSZGFMAUUHP-UHFFFAOYSA-N	498.004	4.474	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Br)c1	409278990	HIOPGLCNINDCLD-UHFFFAOYSA-N	493.155	4.291	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC	409313288	PELYDBTXCVYMLX-GFCCVEGCSA-N	459.300	4.472	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(Cl)c1	1531339335	IOEHXHDYYHNTOB-IVWKQIGUSA-N	492.757	4.499	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(c2c(F)cc(C#N)cc2F)S(=O)(=O)c2ccc(C)cc2)cc1	1719548	FJFDKKGBLUZBNL-UHFFFAOYSA-N	462.499	4.038	30	40	JIEB	
CC(=O)C1=C(O)[C@@]2(C)c3c(O)c(C)c(O)c(C(C)=O)c3O[C@]2(Sc2ccccc2)CC1=O	1768134	LSOAAVNSTUDKDD-RPWUZVMVSA-N	454.500	4.121	30	40	JIEB	
CCOP(=O)(OCC)[C@@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21	2271592	MJHGCBSPSLDUBM-FQEVSTJZSA-N	469.883	4.403	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O	2727205	JDAIQDXRMSUUME-VOIUYBSRSA-N	491.565	4.406	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2C#N)C1	3165901	KAGALIVKTBWKIC-KBPBESRZSA-N	482.631	4.396	30	40	JIEB	
COc1cc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)ccc1O	15133628	XJOXGHJVPFSZGY-CVKSISIWSA-N	486.492	4.296	30	40	JIEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	35898313	WSZPUINTHXZVTO-OUPRXKBMSA-N	499.604	4.057	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1	64985731	PYRVRFISBAYFSL-QFIPXVFZSA-N	467.934	4.001	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310477	YBCNEJUOOKCDIR-ZILRHYJXSA-N	493.050	4.363	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	137577686	OUBAYOIXMDBBCD-KIOZCILKSA-N	490.394	4.404	30	40	JIEB	
CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2	408531632	HEHXYBDTCGXORJ-OAHLLOKOSA-N	473.938	4.059	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1ccccc1Br	408590032	NXYJLEAFHHJESE-AJPRLUCXSA-N	452.352	4.388	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C(=O)NC1=S	408901961	CYMFOMQORFZBJA-OVCLIPMQSA-N	492.340	4.293	30	40	JIEB	
CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC	409051153	AWLOSEGDNXWHRI-ZDQJFFFYSA-N	471.491	4.324	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C1=O	409132980	PTCGLBCIYVWWRJ-VXLYETTFSA-N	482.334	4.377	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	409343290	DVFQMRMYJMADGW-UHFFFAOYSA-N	489.523	4.452	30	40	JIEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1	1036093	HXZWOGTYBZZHAB-UHFFFAOYSA-N	485.504	4.455	30	40	JIEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	2226075	BBKNZQKPHNGFTG-UHFFFAOYSA-N	458.927	4.156	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2scc(C3CC3)c2c1=O	3443512	LRXONUKQOQSYLK-ZDUSSCGKSA-N	469.588	4.412	30	40	JIEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)c(C#N)c2c1COC(C)(C)C2	9059475	AGECRHDZYCFYQK-UHFFFAOYSA-N	482.028	4.342	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1c(-c2ccccc2)nc2sccn12	9090277	BMCSHKYPRFPHBT-HZHRSRAPSA-N	496.574	4.202	30	40	JIEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1	11851711	VGALIEDLPRKHCW-JQVVWYNYSA-N	457.578	4.087	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1	13357436	RFVDJXMGQBTWSW-WLRTZDKTSA-N	482.510	4.131	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC	16688165	CJEHPTQJXKXCGG-VCHYOVAHSA-N	473.298	4.092	30	40	JIEB	
COc1ccc(C(=O)/C=C\c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1	17213592	AFCHMPVIQWGBKF-SXGWCWSVSA-N	456.542	4.319	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1	20228651	LFDFICLQILBUPR-QFIPXVFZSA-N	454.954	4.435	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	102436346	FVUJBTDUYLXVFG-AYWGPLOBSA-N	450.579	4.366	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)s1	102878676	IRZVPDZWHCJUOI-GROYHEBESA-N	468.406	4.440	30	40	JIEB	
CC(/C=C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104183186	BVQMLBNJBLHBPC-VDMFCPDBSA-N	472.374	4.151	30	40	JIEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(I)c1	107597707	RCPKIWSEQPKZCA-UFFVCSGVSA-N	473.767	4.342	30	40	JIEB	
C#CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OCC	408613726	ZSQVCVBZKLMLLA-UHFFFAOYSA-N	452.248	4.222	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702728	PNBDYFUSOPGEPH-USXRGHEGSA-N	463.530	4.266	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C(=O)NC1=S	408902211	LZBZIIKFJIQMLN-LDADJPATSA-N	471.376	4.149	30	40	JIEB	
Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(N)=O	409279920	AFCHSBYEJVJDEV-UHFFFAOYSA-N	494.393	4.087	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	2146459	KNJYPPIDUOFCFU-SFHVURJKSA-N	470.624	4.087	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1	2194413	KSIICDINWMUTQX-VWLOTQADSA-N	483.597	4.303	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(F)c1	4762994	UUZAIKJWCKNSEZ-JEWAVWJGSA-N	455.526	4.315	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	6444663	IAXFKUNNBXKVTR-GOSISDBHSA-N	471.922	4.300	30	40	JIEB	
CCN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	8396612	NNUYQRBKUIVHPF-INIZCTEOSA-N	466.346	4.354	30	40	JIEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1	9254006	JGBNHDCXVFUEIV-UHFFFAOYSA-N	479.496	4.187	30	40	JIEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	9464854	ACDZPLSTTJCPNZ-SANMLTNESA-N	484.552	4.345	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)cc1OC	9465453	XTAWLWQZUKLJSJ-UHFFFAOYSA-N	472.526	4.005	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1	12470036	IAICLGQBMSDLQQ-LZGLPUDESA-N	480.605	4.242	30	40	JIEB	
CNc1ccccc1C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1	18063810	NMNBRVMMHFTFFU-UHFFFAOYSA-N	459.529	4.196	30	40	JIEB	
COc1cc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O	18194618	OFVDLSVSAAIVHE-WUKOTQDVSA-N	477.433	4.208	30	40	JIEB	
CCOc1ccc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198181	IBEYOYWLDLEKBG-GYCJOSAFSA-N	476.533	4.118	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505064	GANSGQSINKLZQJ-LKPYKVMKSA-N	488.940	4.203	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634701	AIVNJZQTNCBTFI-XWFMMPOZSA-N	489.833	4.491	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)NC[C@H]1CCCO1	59474846	RYRFUMGQIHTMCT-ZTBJCTOSSA-N	456.549	4.342	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	102864903	KPGDFLDZYDPVOB-SBXHHDGASA-N	495.576	4.454	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	102865298	GAWAAZITCKRBNI-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102886123	VQFLEKPGWHENQX-SBXHHDGASA-N	459.473	4.261	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1	102890117	LUASEXVTHDIRTP-NXLSWJSLSA-N	458.514	4.119	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1	104248566	OMGTVQCGPGZRSW-IUKMQXEJSA-N	472.541	4.427	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918624	TYKFEXUMKYRDSZ-ARRRLRODSA-N	451.611	4.394	30	40	JIEB	
O=C(COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(F)cc1	409351035	WXGJKBYIQDHVMF-UHFFFAOYSA-N	482.471	4.294	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@@H](C)CC	409405526	OGBVXLFWRAYKMO-RDVHEEPHSA-N	461.356	4.166	30	40	JIEB	
CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409408840	ZNZRAOZPDFIOHA-UHFFFAOYSA-N	486.484	4.184	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C1=O	981583	YWYQDJNZNZVRNS-HGLKBHAMSA-N	471.316	4.147	30	40	JIEB	
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	2297274	PYCPEBSSDYZMFY-LJQANCHMSA-N	481.478	4.312	30	40	JIEB	
N#Cc1ccccc1Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21	2687315	LTGBYWQUTMVIRE-UHFFFAOYSA-N	472.570	4.344	30	40	JIEB	
COc1ccc2c(CCN/C(=N\C(=O)Nc3ccccc3OC)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758579	SXKVAVLPCWZFAH-UHFFFAOYSA-N	487.564	4.424	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	8900686	AVNXAABACLXLBM-ZHHPLPSFSA-N	450.579	4.366	30	40	JIEB	
COc1cccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)c1	8995850	INDWWKRLFLDINL-FMCGGJTJSA-N	461.470	4.346	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9236460	HOEXWACPUDOSNI-MOBKVPTQSA-N	472.607	4.309	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc(Br)s2)n(C[C@H]2CCCO2)c1C	9257191	KRDZJDYESGTILH-OAHLLOKOSA-N	465.417	4.050	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	9374623	KQCVUMIUVRSSJS-CWTRNNRKSA-N	463.471	4.158	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	9412669	BCCQEEFMGDMHMV-NPJIAGGLSA-N	496.604	4.199	30	40	JIEB	
CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2-c2ccc(Cl)cc2)S1	9712845	OLQSTUKDFNLMPE-UHFFFAOYSA-N	455.883	4.055	30	40	JIEB	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1	12652046	ZMWJNVPKPVXTPU-MUUNZHRXSA-N	488.632	4.086	30	40	JIEB	
COC(=O)C(C(=O)CSc1nnc(Nc2cccc(C)c2C)s1)=C1Nc2ccccc2N1	13115440	HGRJZAOZPFJCHL-UHFFFAOYSA-N	467.576	4.482	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F	35088616	FPJBIUGQGHAWEW-INIZCTEOSA-N	467.570	4.387	30	40	JIEB	
C#Cc1cccc(N(Cc2cccs2)C(=O)c2cnn(-c3ccccc3S(C)(=O)=O)c2)c1	72273367	WYCNJQYOIWUNBT-UHFFFAOYSA-N	461.568	4.166	30	40	JIEB	
CCN/C(=N\c1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	103458501	ULWBIJVWGDLJFS-MRXNPFEDSA-N	450.333	4.251	30	40	JIEB	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N/O	104278251	WPRRKHZUQPPHGI-ODSPIHKRSA-N	461.088	4.259	30	40	JIEB	
CCN(CC)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1	408905352	XQOZWEYYWMADAQ-WSDLNYQXSA-N	482.318	4.360	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(N(C)C)cc1	408963368	NPKOIHIRFOVOKB-RZZJTRJGSA-N	479.343	4.297	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(N)=O)c2ccccc12	1531311704	BSRYCFCNCOFPPY-YOGAUDJFSA-N	494.393	4.303	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(I)c3)c2C#N)C1	3375882	OBNSMNIYYJZCDN-NSHDSACASA-N	480.327	4.145	30	40	JIEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccc(Cl)cc1	9144503	GOYHSUULAMNPDU-JKHIYUEESA-N	479.787	4.443	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2-c2ccncc2)cc1	9207293	WUXHKXCNRBDQMB-UHFFFAOYSA-N	488.598	4.491	30	40	JIEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C	9411400	KOYHEHSZJYEURH-QHCPKHFHSA-N	452.551	4.012	30	40	JIEB	
COc1cc(C)c(CC[C@@](C)(O)C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C	20113865	NVEGRGPHFDIFQK-SKCUWOTOSA-N	465.590	4.274	30	40	JIEB	biogenic
CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20461485	RSSDXCRPFRKGAB-DEOSSOPVSA-N	450.579	4.424	30	40	JIEB	
CSc1nc(O)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1C#N	24745754	HZCWQNYJGJXRLC-UHFFFAOYSA-N	459.506	4.303	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317078	VXMDDTOKZYCREY-CBZXYCRVSA-N	477.051	4.309	30	40	JIEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102699414	XMWJZOVEJJQQPN-MOBKVPTQSA-N	462.889	4.128	30	40	JIEB	
CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408564412	CQUYHNLFZKFOQW-JKJMAWGESA-N	498.539	4.058	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1OC	408852471	GBKBVAWUXSEILA-GRSHGNNSSA-N	460.939	4.491	30	40	JIEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1	408985205	AFCBWHAREMIDCN-HAHDFKILSA-N	451.482	4.366	30	40	JIEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	409045243	IEDXDKDYQQSDMF-GZTJUZNOSA-N	459.285	4.071	30	40	JIEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc(Br)c1O	409336990	SDHVITAXEMRIQD-ZFCGCGTISA-N	454.371	4.385	30	40	JIEB	
CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@H]1c1ccccc1OCC	409337189	RIQKIKYUDUSTND-QFIPXVFZSA-N	479.606	4.010	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1c(C)cccc1CC	409353830	SGHCBULZJMJACU-UHFFFAOYSA-N	463.607	4.304	30	40	JIEB	
Cc1cccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])c1	409409817	XKJQGOBHDNIXGX-IDPBPBMLSA-N	465.893	4.277	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	1457724	KFKFVMWHVPFRJL-HXUWFJFHSA-N	475.383	4.144	30	40	JIEB	
C=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCC3	2269477	OWFODKCBHKYIFL-UHFFFAOYSA-N	465.600	4.301	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1OC	8811878	NUBBODOTKGDHCR-LSHDLFTRSA-N	455.736	4.177	30	40	JIEB	
CCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1OCC	8836095	KJRRYWNTANSNDN-NRFANRHFSA-N	487.604	4.384	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	9186481	PACKYRFGNHNJTB-NPJIAGGLSA-N	492.616	4.137	30	40	JIEB	
C[C@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)C1	9309992	PRYKJFYGVOHIRB-WUXPNXBRSA-N	489.391	4.434	30	40	JIEB	
C=CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21	9463593	ZEGMEQDLYOPMRO-JJIBRWJFSA-N	486.597	4.212	30	40	JIEB	
COc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1	9469649	ZQEFUGVLEHMBIS-UHFFFAOYSA-N	476.537	4.425	30	40	JIEB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	12810113	NBHKCMCGTGNKEP-UHFFFAOYSA-N	470.577	4.491	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)CSCC(=O)Nc2ccccc2F)n(C2CCCC2)c1C	12932504	RREGOBSWZJPPFA-UHFFFAOYSA-N	486.569	4.084	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	16735792	CCWRYUKGEZCMOS-RUZDIDTESA-N	478.589	4.489	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)c1	20263907	UHTCMABPHIAULW-HSZRJFAPSA-N	452.526	4.311	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)c1	32503905	MQPAALVLRXZHPE-WEILNZSZSA-N	469.415	4.146	30	40	JIEB	
C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1	32691546	SQFQLKSPXJKAAX-UHFFFAOYSA-N	472.541	4.337	30	40	JIEB	
CCCCCCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	70687914	RFKCINWRKOTKCZ-QYBDOPJKSA-N	452.599	4.459	30	40	JIEB	biogenic
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cn(Cc2ccccc2)nc1-c1ccccc1	84544614	RTOCXOBAYFEVDV-UHFFFAOYSA-N	499.596	4.321	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c(C)c1	101650182	SDJXGHAFMACDSC-MBOBHEEDSA-N	493.370	4.498	30	40	JIEB	
O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ccccc21	103109092	NVRCNBYIOHZECJ-UHFFFAOYSA-N	451.114	4.012	30	40	JIEB	
CCOC(=O)c1c(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3)C2=O)sc2c1CC[C@@H](C)C2	113481208	NESSHPMMYDLZDN-KDOFPFPSSA-N	496.614	4.364	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccccc1I	408591239	SFPSQUTUIHTRPP-HYBGDYFVSA-N	499.352	4.230	30	40	JIEB	
Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1CC(N)=O	409291081	WHGHHELDDGGDNX-UHFFFAOYSA-N	475.508	4.440	30	40	JIEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1	625722	USYSRXAZOIDPEE-MJGOQNOKSA-N	460.299	4.346	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)cc1	1241026	XRLVHVNCPDYSSH-FGGSVNHKSA-N	459.955	4.415	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)c1	3281564	CEZMMPIXZHQMSH-DTKBVBGUSA-N	454.392	4.488	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccccc2)c1	3317045	ROGRTPZHMQSREX-UHFFFAOYSA-N	465.527	4.116	30	40	JIEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	3475909	MOSDTWLUZVKBLP-LQKURTRISA-N	463.497	4.211	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	6195944	AJDSEFJNNJLIRE-QYBDOPJKSA-N	493.556	4.343	30	40	JIEB	
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1	9144475	XPRRNTUPYXAHAF-QFIPXVFZSA-N	498.631	4.411	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9969636	LOFPWLDXJRMOAL-RUZDIDTESA-N	486.524	4.420	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccc(Cl)cc4)n(CC(C)C)c3nc12	11690836	FRKQDQQXMIETSR-DBBKAJAMSA-N	471.948	4.279	30	40	JIEB	
C=CCN(C(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1)c1nc2c(s1)CCCC2	12568702	OOGLDEFKJFFLHU-AWEZNQCLSA-N	475.998	4.265	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nnc1[C@@H]1COc2ccccc2O1	12911980	ZHHDOSGRWWGFBH-NZQKXSOJSA-N	498.605	4.482	30	40	JIEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C#N)c1C1CC1	13577305	OXZCOFUFUPNXNL-HNNXBMFYSA-N	458.330	4.016	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3Cl)cc2)cc1[N+](=O)[O-]	20073976	OQVIZGXQGJMHHO-YDZHTSKRSA-N	459.911	4.448	30	40	JIEB	
Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@@H]1c1ccco1	102862225	DVZRMSGKLFQKGV-FKBYEOEOSA-N	459.527	4.451	30	40	JIEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cc2ccccc2o1	102927917	FLBARYRNDXZIOS-MOBKVPTQSA-N	455.426	4.358	30	40	JIEB	
COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OS(=O)(=O)c1ccc(C)cc1	169457844	SQUOJUUDSCMJMB-LPYMAVHISA-N	486.462	4.034	30	40	JIEB	
O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1	408988608	FACCGJPWRYQNDC-ATVHPVEESA-N	491.514	4.206	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)O	1531234245	QTCVIYZPURVTLV-AOEPBBORSA-N	472.339	4.407	30	40	JIEB	
COc1ccc2c(c1OC)[C@H](O)N1CCc3cc4c(cc3C1=C2C(=O)c1ccccc1)OCO4	1578256	IIBBNYYCXQJZHF-MHZLTWQESA-N	457.482	4.046	30	40	JIEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc21	2253522	JSGHRZWJZKXFHU-FJEPWZHXSA-N	468.492	4.127	30	40	JIEB	
COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br	8399636	GVXOQTRNZPTULG-PAFNDRTPSA-N	477.336	4.398	30	40	JIEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2)C1	8427246	GVNXAEHPPKWOEV-SYXCRGJESA-N	468.514	4.034	30	40	JIEB	
C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(OC)c1OCC(=O)OC	8722200	WBHKQCMJOZWIBK-RUEDEKBQSA-N	496.585	4.226	30	40	JIEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC#N	9119991	XIRUMTQINQHWBR-XVNBXDOJSA-N	468.815	4.465	30	40	JIEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc(F)cc4)o3)cc2)CC1	12421230	BWVWVCQMJWKODH-UHFFFAOYSA-N	454.527	4.385	30	40	JIEB	
Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/C=C/c3ccccc3)c(=O)n2-c2ccccc2)c1	13806315	NTHLKOGRSUVINF-BQTNBWJCSA-N	477.589	4.323	30	40	JIEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32634392	SYAASBAMAMGYFE-LPIXQNDASA-N	494.594	4.159	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br	33726629	QNPGXSHYCUCJFQ-SSDVNMTOSA-N	481.372	4.153	30	40	JIEB	
CCCCn1/c(=N\C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102478557	KTVRFEPSYLHWBW-HFTWOUSFSA-N	490.361	4.133	30	40	JIEB	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102896299	UGFIIQNSWGPVGX-MRJHHRETSA-N	452.463	4.390	30	40	JIEB	
CCOc1ccccc1/N=C1\S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1CCN1CCOCC1	105814201	JBSLJDKPSGDMOK-GJHWIIEUSA-N	480.634	4.088	30	40	JIEB	
CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)c1C#N	408748762	CCRLIILETNYIKW-MFRYECHYSA-N	487.610	4.054	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC#N	408847107	LKLBDVINOKEQQN-LICLKQGHSA-N	498.333	4.033	30	40	JIEB	
COc1ccc(C(=O)Oc2c(Cl)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	657502	MNNFRICWXPSXHA-AFUMVMLFSA-N	488.949	4.197	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Br)OCO2	8846715	OLAPMLVTMVPNMP-UXABEGIHSA-N	485.334	4.409	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	9067337	WTJJCGQODZKVST-SBXHHDGASA-N	450.579	4.322	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1OC	9313431	SKPBHOCVOXAVMJ-HSZRJFAPSA-N	460.486	4.280	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20228790	BBADMMTVKATMTQ-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634940	CNRYQCAGPNDUEL-DNRSRTTPSA-N	468.950	4.396	30	40	JIEB	
N#C[C@H](C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc(-c2ccccn2)cs1	48361535	ODSZSNKKSYJZLD-WLEBTQASSA-N	478.599	4.094	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)c1	85945408	WZFAPWTYBZOIFX-HSZRJFAPSA-N	457.486	4.307	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102859002	NIRFZILRJHQHKX-NXLSWJSLSA-N	493.535	4.332	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1	102881398	BREUSJVLRPXROP-NXLSWJSLSA-N	458.514	4.419	30	40	JIEB	
CCCCCOc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	113564003	XBTWHVPJTRAMNS-HXUWFJFHSA-N	475.574	4.278	30	40	JIEB	
COC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br	409094062	CNPHVTURLWTAGX-GZIVZEMBSA-N	476.205	4.374	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409288732	BRWLQZHIYJEBLK-CQSZACIVSA-N	494.345	4.443	30	40	JIEB	
N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O	409379185	VLILBIPIZBYYNY-HMAPJEAMSA-N	461.543	4.186	30	40	JIEB	
O=C(/N=C/NNc1cccc(Cl)n1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	8781893	MWWBKVLSVDTCBO-UHFFFAOYSA-N	470.757	4.402	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1	9311948	CAYRJXZAOLWHDN-NXLSWJSLSA-N	478.589	4.129	30	40	JIEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2cc(=O)[nH]c(C)n2)ccc1Cl	9544689	IEXYSJZQMFTZSU-UHFFFAOYSA-N	493.372	4.019	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1	9850759	SIVKOKIBNXGQFR-BWORXHKJSA-N	479.343	4.271	30	40	JIEB	
C#C[C@@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br	12418543	ILZUXVOHZQPLNV-KRWDZBQOSA-N	455.234	4.302	30	40	JIEB	
C=C(C)CN(CC)CC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl	12734774	SDKMMCVAQHFHBY-UHFFFAOYSA-N	450.004	4.392	30	40	JIEB	
Cc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1	16047939	SZHGHWIZUFSFOC-UHFFFAOYSA-N	479.627	4.289	30	40	JIEB	
N#Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl	21866036	TXSQVUKLWGPZOV-UHFFFAOYSA-N	466.847	4.024	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	101287151	VKURHTPKMPRWQT-NPJIAGGLSA-N	486.524	4.286	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1	102571555	QCTPWGBCUSQMQS-CUJAVGSNSA-N	467.934	4.450	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1	102710213	QJGKFBHQYUROPH-IUKMQXEJSA-N	473.525	4.348	30	40	JIEB	
CC[C@@H]1CS/C(=N/c2ccc(C)cc2C)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O	102874422	KADDIJDHWBARQI-SYAQXKOXSA-N	456.612	4.290	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226078092	AYLHYAISKURTND-UHFFFAOYSA-N	467.978	4.278	30	40	JIEB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(C)cc2)NC1=O	408964893	IHRHQUOEJHHBPU-LICLKQGHSA-N	461.337	4.201	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1	409328266	QYCVIDMPJFYXGL-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409351885	XIBQLECOPBXKQY-SYYKKAFVSA-N	469.655	4.378	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC#N	1531340487	CMOIXVCEVIHWQG-AFUMVMLFSA-N	469.339	4.295	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1	2189697	HKYZAJRMOSAUPS-RNHBDSLOSA-N	495.000	4.017	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1	9008137	NAJBBQDLHNZIOG-JBCNATCCSA-N	487.394	4.221	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	9577462	DNWAHDYBHAFBHN-ZUWLAJTLSA-N	475.291	4.262	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	13843723	HTXDFVYSCIWEHX-IVTNFPRSSA-N	461.996	4.253	30	40	JIEB	
N#Cc1c(N)nc2sc(C(=O)N3CCN(Cc4ccccc4)CC3)c(N)c2c1-c1ccsc1	18198359	DDNZOVBIIFIRQX-UHFFFAOYSA-N	474.615	4.019	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20219211	XTPRUBNRGQWYMK-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl	20609434	GMPYZYJHQCCNGQ-UDTVLSCZSA-N	452.334	4.170	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)c1ccccc1	32639290	HALYMXAFKNAJBP-WYTBLWCZSA-N	485.812	4.018	30	40	JIEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1	35202817	BVDPLAZLSCSCCS-NSAJIHKYSA-N	469.998	4.412	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	101028704	TVHFCERYUOADKA-AQNXPRMDSA-N	450.878	4.029	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)ccc1OCC(C)C	102175665	KHWGGPCZSXAOEM-SBXHHDGASA-N	457.530	4.442	30	40	JIEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102892248	QETOEYWJALGRFZ-FYPOKDMHSA-N	478.589	4.172	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	102895247	ZQOIYMFUBKRUDB-ONDFOOFZSA-N	487.556	4.117	30	40	JIEB	
C=CCN(C)C(=O)CCc1c(C)nc2cc([C@@H]3CCCN(Cc4cccc(C)c4)C3)nn2c1O	257282578	OUJCEKBOAIYPJK-JOCHJYFZSA-N	461.610	4.008	30	40	JIEB	
O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc([N+](=O)[O-])c1	408753949	RWXBSVDYROCDGZ-NTEUORMPSA-N	451.245	4.091	30	40	JIEB	
CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1	408920945	LZSKNILAPKYJEL-OAHLLOKOSA-N	473.345	4.293	30	40	JIEB	
COc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1OCC#N	408992455	STORXMCELURGFY-UHFFFAOYSA-N	469.522	4.346	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OCC)c1OC	409136167	TXZNZOCKLXGHCK-CPNJWEJPSA-N	450.560	4.271	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC	409146263	KKGXPPDCSOUGTR-ATVHPVEESA-N	473.348	4.423	30	40	JIEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O	1531382877	QWCBAIWGZYKJOR-ZMOGYAJESA-N	497.292	4.265	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1	781326	FUZSIHSOELGVFU-WXTAPIANSA-N	493.556	4.343	30	40	JIEB	
COc1ccc(/C=C/C(=O)/N=C(\NCCc2c[nH]c3cc(OC)ccc23)Nc2nc(C)cc(C)n2)cc1	8758480	IVYHZJJFOUJNJH-KPKJPENVSA-N	498.587	4.432	30	40	JIEB	
Cc1c(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(O)n2c(nc3ccccc32)c1C#N	8993464	ANVBGWWMQRAEHK-UHFFFAOYSA-N	473.964	4.308	30	40	JIEB	
COc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1C#N)S(=O)(=O)c1cccs1	9245816	JPVJOAVFSKQHJB-UHFFFAOYSA-N	461.952	4.116	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	9357368	ZFMZFDSFGPCGTQ-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nnc1-c1ccc(Cl)cc1	9747672	ASGDNRXITVPHJQ-UHFFFAOYSA-N	467.982	4.408	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SC[C@H](O)COc3ccc(C(C)(C)C)cc3)nnc12	12554394	SCQNVYMNHSWQLL-GOSISDBHSA-N	464.591	4.060	30	40	JIEB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)cc1	15227153	VGAKFXZBSVPEGY-SSDVNMTOSA-N	487.585	4.484	30	40	JIEB	
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1	40157680	WXQNBQLVFIUZHG-NYVOZVTQSA-N	471.351	4.229	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)nc2ccc(Cl)cc2c1=O	48265310	CWTWTSUKQMYBPF-UHFFFAOYSA-N	497.020	4.205	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)nc1C	102729764	KXRBMVLMFHOXIM-LFVOPCPISA-N	478.526	4.181	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F	107700417	WCYUIZHQUGTJRF-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1C	226056087	CBSFOPPJGYRMCP-UHFFFAOYSA-N	463.559	4.496	30	40	JIEB	
COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1	408856150	BFCRUXFPXKFIIW-DNTJNYDQSA-N	482.183	4.227	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	688532	NCKKYHWAKQSZLH-MGPUTAFESA-N	468.893	4.496	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1	870790	FTAYZDJJLMSEDA-AVRWGWEMSA-N	463.530	4.334	30	40	JIEB	
Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccco1	8741684	DVZRMSGKLFQKGV-YPAWHYETSA-N	459.527	4.451	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9046858	RUFGVAQHUWMBCQ-SBXHHDGASA-N	496.991	4.049	30	40	JIEB	
N#CC1(NC(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1	9198021	SFDDSRPOQPRNNG-OAQYLSRUSA-N	467.953	4.087	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	9272400	XWWAJNKYYBUGGW-DYESRHJHSA-N	457.910	4.115	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	9458754	HGRWEXCQPSUIHM-DEOSSOPVSA-N	485.492	4.023	30	40	JIEB	
COc1ccccc1C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1	18063806	KLWFCBLGBQQVPD-UHFFFAOYSA-N	460.513	4.163	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(SC)cc1	36037718	UTYNTKQEIVSPJB-HBGVWJBISA-N	483.611	4.404	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	101287378	IVSODWUNBGAPAB-SBXHHDGASA-N	496.991	4.049	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	102506081	MTVWKXCOMYBYOL-NPJIAGGLSA-N	472.589	4.287	30	40	JIEB	
COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N	408692686	SDOGZWDFGZCJBN-VXLYETTFSA-N	479.920	4.204	30	40	JIEB	
CCN(CC)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408741491	MGURWABONDPJOP-ZMPUUUETSA-N	473.396	4.062	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1OC	408816016	IMZZOJGDGVJPRF-UHFFFAOYSA-N	462.320	4.372	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1	409296514	HZNHXPUWBAZKNU-UHFFFAOYSA-N	484.310	4.149	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1	409315306	IUKZRABFCUWGJS-CQSZACIVSA-N	472.339	4.107	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@@H](C)CC	409402433	FFCDUVUCDLPJKH-GTZSGAPKSA-N	461.356	4.166	30	40	JIEB	
COc1ccc(CCn2c(N)c(-c3nc4ccccc4s3)c3nc(C#N)c(C#N)nc32)cc1OC	1744401	IILZCNBOGOOASW-UHFFFAOYSA-N	481.541	4.293	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9041790	KXMJVMCZRPMKFF-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1	9178557	AVRLNLHGPZSHPU-SBXHHDGASA-N	465.594	4.188	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1	9223180	LLZJXFURUATJCE-UPCLLVRISA-N	456.498	4.192	30	40	JIEB	
C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCCCC(N)=O)c1C	12599050	VEEVCSBCSOACSE-UHFFFAOYSA-N	466.607	4.022	30	40	JIEB	
C=CCN(C(=O)C[C@@H]1OC(=O)c2ccccc21)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	13101734	WDAUWWAABRPECH-FQEVSTJZSA-N	468.556	4.034	30	40	JIEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1	18246023	TWOCKINRHLWUPA-VHAJSEAWSA-N	465.531	4.457	30	40	JIEB	
CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCOC)cc1	28309500	WFRGTGVVDMOFSQ-NJGFXUCASA-N	455.580	4.309	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639339	MCLXTVIVOGWBGK-OZBMMWBBSA-N	479.849	4.140	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1	102170022	UJXPZCWMMHEFNT-NXLSWJSLSA-N	458.514	4.444	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)c1	102712346	MZBCHGXGTFFQJU-YDJIHCHBSA-N	465.303	4.479	30	40	JIEB	
C#CCOc1c(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531282426	XWSHQRBNHYOVRH-ZVHZXABRSA-N	483.322	4.304	30	40	JIEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1)N1C(=O)c2ccccc2C1=O	825140	PPMPHVRMOJQRCB-JEWPKMHUSA-N	471.469	4.116	30	40	JIEB	
COc1ccc(/C(=N/C(=S)Nc2ccc(C)cc2)NCS(=O)(=O)c2ccc(C)cc2)cc1	4012679	HAEZANSXJVHCIR-UHFFFAOYSA-N	467.616	4.477	30	40	JIEB	
C=CCNC(=S)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1	6054170	CODXTIGXYJNJEI-CSPXPSOWSA-N	451.423	4.393	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8857697	KALUPAAQQDQEKP-VWLOTQADSA-N	478.589	4.084	30	40	JIEB	
C/N=C1/S[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1	8867190	KYKQBBYYYKKFAJ-TZBHCYISSA-N	483.880	4.016	30	40	JIEB	
N#Cc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccccc2)cc1	9264945	LZYVKQHXFIDBNI-UHFFFAOYSA-N	471.517	4.183	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9422249	OARLDOCOHXWXBQ-OMSYMFARSA-N	472.632	4.100	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3c4ccccc4ccc3n2C)cc1	11852855	HZWOIZDLEDKUHO-OCEACIFDSA-N	477.611	4.497	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	15837278	IKMFCSGQBRMTLD-GYCJOSAFSA-N	456.498	4.192	30	40	JIEB	
COc1ccc(CCN2CC(=O)C(c3nc(C45CC6CC(CC(C6)C4)C5)cs3)=C2N)cc1OC	15906237	YHIHWNXUAKCQHD-UHFFFAOYSA-N	479.646	4.383	30	40	JIEB	
COc1ccccc1N1C(=O)/C(=N/Nc2ccc(Cl)cc2)C(=O)N(c2ccccc2)C1=S	16982033	YOZKPLMHNHXEQZ-LHLOQNFPSA-N	464.934	4.481	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1F	26459205	XMPNQMCZYZYCNW-JOCHJYFZSA-N	450.466	4.272	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)cc1	32503913	STAQWONVCPXLFX-WEILNZSZSA-N	469.415	4.146	30	40	JIEB	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccs5)CC4)o3)o2)cc1	33011676	QTMBRNIVOUSSBY-UHFFFAOYSA-N	490.541	4.418	30	40	JIEB	
COc1ccccc1Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O	57425669	PNQOXNQBJRWCBP-UHFFFAOYSA-N	462.556	4.117	30	40	JIEB	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102076671	OQMIVSKGJCAITR-KXCNXCNDSA-N	492.616	4.418	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102567603	RKBSOCISCZGNKL-HJFSGKHBSA-N	461.543	4.359	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	102804902	RFLDJSVZNPQNTL-AYWGPLOBSA-N	482.533	4.396	30	40	JIEB	
N#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1	106738337	FBTMPCPXRWAXTF-BOPFTXTBSA-N	476.295	4.430	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(OCC)c3)S2)cc1	408953009	NVFVOYUPFXGGOQ-WOJGMQOQSA-N	476.938	4.492	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1	409147928	WRMDCEGPHIRRCK-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	409408161	IZCQKUZMUTUASH-WZBLMQSHSA-N	455.297	4.354	30	40	JIEB	
O=C(O)COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531385660	XFURUXBUFGPEGB-DHRITJCHSA-N	478.302	4.172	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccn2)cc1	1413531	BREZRLPTHXRJLE-XMMPIXPASA-N	453.498	4.393	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)c1	2256752	QWHGONCIAQVIRY-FJEPWZHXSA-N	468.492	4.127	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132	8790298	XTMOUXNONBYIGC-ZYTJBEDBSA-N	460.014	4.149	30	40	JIEB	biogenic
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1	9359050	XYXDBKSWQLUMSV-VWLOTQADSA-N	496.604	4.500	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)c1	15920313	SJEVHERJIUUFOQ-RUZDIDTESA-N	483.524	4.401	30	40	JIEB	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	19315124	RZGHIGQLCLPRAO-QFIPXVFZSA-N	468.506	4.413	30	40	JIEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	19723346	OKMKYMQOSYTWSJ-MTDBSEBISA-N	469.578	4.429	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	19898759	MMXBMEUVORUVEV-OAQYLSRUSA-N	475.372	4.294	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	20191147	SFOJXBREMMZCGM-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	20358266	NGDZYJNRXZUPJU-VWLOTQADSA-N	496.604	4.411	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	26459169	YGQDEIJBZYEVEX-HXUWFJFHSA-N	452.394	4.114	30	40	JIEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1	26946476	WLWLIMLBIDWEMC-UHFFFAOYSA-N	460.939	4.253	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	36638684	IBKCPHQQQBCICL-OVOSFEKISA-N	454.923	4.006	30	40	JIEB	
O=[N+]([O-])c1cccc(-n2cccc2/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1	408728132	WAXKRYFEANECEX-OVVQPSECSA-N	491.515	4.348	30	40	JIEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408729850	JXUXDXRHUDZUFM-WYWXSHKMSA-N	486.424	4.197	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC#N	408788988	GWJZJWBVEFEOIY-LJQANCHMSA-N	465.303	4.093	30	40	JIEB	
Oc1c(I)cc(Br)cc1/C=N\c1ccc(N2CCOCC2)cc1	408932633	YLSHDNWGIMZBFP-JAIQZWGSSA-N	487.135	4.347	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)OC)ccc2ccccc12	409288101	CSLCFHOBYAAYTM-UHFFFAOYSA-N	494.345	4.309	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)OC	1531311654	AGPATOIUAUJHIO-CAUYNWHBSA-N	486.366	4.324	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccc(C(C)(C)C)cc1	3279153	KZCALVYAVDXKBJ-UHFFFAOYSA-N	455.609	4.320	30	40	JIEB	
C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1	9194615	JGWKKJWHWLSFLX-UHFFFAOYSA-N	482.558	4.346	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1OC	9613279	ACGVLSHNZCINQR-ZVHZXABRSA-N	484.534	4.476	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1nccs1	12378244	HHQSQGZPARWMIX-ZCBJIMFGSA-N	451.371	4.052	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	13570440	DKYCJTOTHOWYIB-NRFANRHFSA-N	452.438	4.312	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102506927	STUCLNZQANABFV-VAGBDARLSA-N	463.530	4.033	30	40	JIEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2/C(=N/Cc3ccccc3)SCC2(C)C)c1	103026520	SGSIVARYUCHRNS-ATJXCDBQSA-N	466.028	4.114	30	40	JIEB	
CCCCCCCCCCCCCCCc1ccc(N)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	104034557	DBYACHHKVMPGEC-LDTQXXFPSA-N	481.674	4.081	30	40	JIEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1	105757631	IZOIYXDTBRYLAF-JQBIEYAESA-N	476.942	4.245	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccccc2)c1	409294138	NSFVIKRECRWMMQ-UHFFFAOYSA-N	491.345	4.367	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(F)c1	409340963	BOJPIKFWBMPYQX-UHFFFAOYSA-N	468.828	4.264	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(N)=O	1531225117	RSVKGFBYFJJSAK-LUKCILAXSA-N	491.773	4.072	30	40	JIEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(OC)cc2)cc1)N1C(=O)c2ccccc2C1=O	825192	XAOKWCQTNONPRP-QQNPRBCQSA-N	456.498	4.216	30	40	JIEB	
C=C(C)Cc1c(O[C@H](C)C(=O)NCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764652	RBLJTYPKFGMNKV-QGZVFWFLSA-N	469.541	4.240	30	40	JIEB	biogenic
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2	18195678	HRUZDRZUSIGSOG-SFHVURJKSA-N	452.308	4.198	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC	20230077	AUMQNDPHOUUSNX-DEOSSOPVSA-N	466.578	4.322	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	33792435	NMLPLHKMNWPHFM-AZMJPYLMSA-N	493.556	4.056	30	40	JIEB	
CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55412884	NBHYYZAJEUZGFA-IFMALSPDSA-N	457.578	4.148	30	40	JIEB	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	100991145	LUFFATYZEHCUEV-INIZCTEOSA-N	456.524	4.085	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1Cl	104680243	ZYZSTEDSBRFKSY-IIQMZOOMSA-N	450.922	4.459	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])c(OC)cc2OC)S/C1=N\c1ccccc1	408930811	CJDKFDAMWUSVJK-JDJFWADASA-N	457.508	4.253	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1	408988577	DUXDPXLGXUDVKD-AQTBWJFISA-N	476.543	4.307	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409247435	HFZRLQPGRMTMPX-VCHYOVAHSA-N	457.324	4.424	30	40	JIEB	
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccc(C(=O)O)c1	409285890	UZCJXGSSDRSMQM-UHFFFAOYSA-N	479.334	4.455	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(O)ccc3[N+](=O)[O-])cc12	409299068	YKGNRRGUANDNML-UHFFFAOYSA-N	456.414	4.314	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1	409333888	KFABIWRVNRMGIW-LBPRGKRZSA-N	459.300	4.472	30	40	JIEB	
Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)c1	1271247	QTEXHINTYZGYAN-UVHMKAGCSA-N	452.474	4.021	30	40	JIEB	
COC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C	9142342	OEEOAZKTWBHCAA-UHFFFAOYSA-N	470.488	4.010	30	40	JIEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccccc2)cc1OC	9429791	CAPFYHVLWNHSQB-OAQYLSRUSA-N	454.486	4.340	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1	9470892	DBVAGZXXHTXRQP-HSZRJFAPSA-N	451.519	4.196	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1	9993472	LKCOLLWZSDNVNP-PTUXOGIPSA-N	495.597	4.471	30	40	JIEB	
C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	12532853	QZAAXRXIOZUQNU-OAHLLOKOSA-N	489.688	4.311	30	40	JIEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(C)cc3)c2c1=O	13135153	JTBPCWQEUPZYGY-QGZVFWFLSA-N	455.605	4.007	30	40	JIEB	
CCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	14095136	POAYFQHZTCDBFO-UHFFFAOYSA-N	497.646	4.028	30	40	JIEB	
C[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1	15022521	PGVMADCXBDRGPQ-CQSZACIVSA-N	470.845	4.245	30	40	JIEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3cc(Cl)c(OC)cc3OC)c3ccccc32)CC1	15225563	LMDUJHCZPXSVLL-VYIQYICTSA-N	485.968	4.057	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	16735535	RQOGNVAVMGANHH-XMMPIXPASA-N	482.577	4.068	30	40	JIEB	
CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	97954842	DINFTYWZGYTSAY-SFHVURJKSA-N	453.587	4.054	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OCC(C)C	102175576	DKIZLBWBNSUYSQ-NXLSWJSLSA-N	457.530	4.442	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)cc1	226075235	ITSDIXFAOJGNCP-UHFFFAOYSA-N	455.580	4.113	30	40	JIEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	408774995	DYMGNPYFTCRMTI-CPNJWEJPSA-N	452.894	4.308	30	40	JIEB	
CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1O	408880935	KPXKDUVJPBUEEW-DHDCSXOGSA-N	484.290	4.426	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1cccc(F)c1	409402880	GLPOJQALGOSPNZ-SNHGZMDHSA-N	499.336	4.317	30	40	JIEB	
C=CCN(c1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1)S(C)(=O)=O	409411570	JLFVOPMNAWRITJ-UHFFFAOYSA-N	456.992	4.094	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)c2C#N)C1	3368934	PUZFXPPSRJHBCN-YJBOKZPZSA-N	454.548	4.098	30	40	JIEB	
CCN1CCN(c2ccc(C(=O)/C=C/c3cc(O)c(OC)cc3Br)cc2F)CC1	8779413	NOHQMSZBRSEFLJ-FNORWQNLSA-N	463.347	4.340	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1	8837527	JWMVSASNALNLMP-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)O)C1=O	9323699	MFIYGXFQQZDXGZ-CAOOACKPSA-N	473.304	4.021	30	40	JIEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNc2nc(C)nc3sc(C)c(C)c23)c1	9514920	RTYVWTKUFGBLTR-UHFFFAOYSA-N	465.579	4.135	30	40	JIEB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)nc(O)c2C#N)cc1	12928876	BDPTYZPDNBMJPA-UHFFFAOYSA-N	471.882	4.022	30	40	JIEB	
COc1ccc(C(=O)/C=C\c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1OC	17223917	LPURVCWYIMXXEO-UVTDQMKNSA-N	486.568	4.328	30	40	JIEB	
COc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1	17227655	RJRCCMCMKBZXRE-UHFFFAOYSA-N	456.549	4.200	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C/C(O)=N/c3nnc(-c4ccccc4C)s3)CC2)cc1C	21704593	CVNOEYKFKQVTAN-UHFFFAOYSA-N	499.662	4.033	30	40	JIEB	
CC(C)Cc1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1CCC2	95481178	CVGQVPOAFLFXLL-UHFFFAOYSA-N	452.002	4.055	30	40	JIEB	
CCCCCCCCS(=O)(=O)C[C@@H]1CO[C@H](CS(=O)(=O)CCCCCCCC)CO1	100241603	KPUDBQHPYHKHCV-VXKWHMMOSA-N	468.722	4.321	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC	102484371	VBFVWFVDOMNTLA-SBXHHDGASA-N	480.605	4.375	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	102881283	CXBGEFQDKYMSOI-WOOAAIBNSA-N	496.516	4.402	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1	102924988	IHCZPZRRTOTHNT-AYWGPLOBSA-N	463.509	4.323	30	40	JIEB	
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(N(CC)CC)cc1	169693408	GBFVLHNWHKULQW-JDMIUSOHSA-N	482.621	4.488	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	245228878	IBKCPHQQQBCICL-CXECOJBNSA-N	454.923	4.006	30	40	JIEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)o1	408727230	PHJTXHQMHQNBEI-PCLIKHOPSA-N	470.493	4.252	30	40	JIEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC	409245849	ZWQZJAULIAPAGE-RVDMUPIBSA-N	471.316	4.148	30	40	JIEB	
CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br	409301643	BNAGUCFWESWYSP-UHFFFAOYSA-N	479.128	4.037	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409356476	GTQBGHOIOGEUEP-HNNXBMFYSA-N	462.019	4.150	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1	1531224023	GCPGQDGPGSEHEZ-IDFPFIHXSA-N	486.366	4.279	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1	9178073	YIOAPAIHYVVHTP-NRFANRHFSA-N	451.910	4.214	30	40	JIEB	
CCOc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1	9491730	MWQWLFADBTYUAM-UHFFFAOYSA-N	462.579	4.163	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cc2ccccc2o1	9526198	MJWLCJMWTPULOP-UHFFFAOYSA-N	477.565	4.457	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1OC	13286402	WBARDJGHYQHNDU-MFKUBSTISA-N	464.547	4.042	30	40	JIEB	
C=CCNC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1	13585455	DLIKWEZSBRDQQF-UHFFFAOYSA-N	450.560	4.072	30	40	JIEB	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	16807359	NHEGENQRCNGSOV-HXUWFJFHSA-N	465.550	4.398	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)cc1	32503911	STAQWONVCPXLFX-WDQZEOHESA-N	469.415	4.146	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2	32943396	SYMQILMQLLIYSJ-HNNXBMFYSA-N	470.526	4.073	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1O	34713713	SCNRARAAAXPBPU-IMLXPYHXSA-N	463.309	4.095	30	40	JIEB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N)C2=O	72271971	MWJOADBDOWJPAB-CRICUBBOSA-N	464.953	4.246	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O	100322216	CPTYRCXWNVPPGF-LMCHCYRTSA-N	471.332	4.393	30	40	JIEB	
C=CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)S/C1=N/S(=O)(=O)c1ccccc1	101219094	UMWYOILZNPMRSV-GFBXTXNRSA-N	457.602	4.294	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102009696	VLIWKBAIGJRMMJ-CUHUQNRHSA-N	499.604	4.057	30	40	JIEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccc(Cl)cc1	102749523	VBGQWNYTAPQJEH-GROYHEBESA-N	459.886	4.274	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1	102862090	NQXUJRGQLOCAEN-RKKARLDVSA-N	472.453	4.398	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1	102897006	HRQCPWKFKGVHHW-IUKMQXEJSA-N	471.557	4.034	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	102931352	MMYZBBKQCFSWLR-SELCWUDQSA-N	493.497	4.163	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCC(=O)O	408529979	JVKXWEMCLARBFL-NVNXTCNLSA-N	453.303	4.357	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC	408565590	CLGMYYFFWBAYFN-QFIPXVFZSA-N	452.536	4.405	30	40	JIEB	
COc1cc(/C=N/c2ccc(Br)cc2)cc(I)c1OCC(=O)O	408903938	BLVLIXKSJYCKHR-UFWORHAWSA-N	490.091	4.276	30	40	JIEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC	409278854	GEIHEWQXSUYKBY-KRWDZBQOSA-N	493.560	4.284	30	40	JIEB	
CC[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409281460	DLLRDJKGCYRNFX-LBPRGKRZSA-N	459.300	4.435	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)c(Br)c1	409304993	LJPMZBQPHCACGZ-UHFFFAOYSA-N	478.188	4.432	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c(OC)c1	409323354	NMFVHEVWYFGPTA-UHFFFAOYSA-N	460.328	4.107	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1	8385415	UUBYXALKKZYCPH-HXUWFJFHSA-N	463.377	4.425	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	8836986	ICYVWRCAIBSLHJ-SBXHHDGASA-N	466.578	4.244	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(c3ccc5c(c3)OCCO5)CO4)C2=O)cc1OC	8991637	IEWBBHMEZXVLNU-ROTLSHHCSA-N	473.481	4.448	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	9186806	MUWSAHYPLPZUIT-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2cc(Br)ccc2OC)cc1	9380214	DLSAAMKMHXKGLG-SSKYUAFRSA-N	462.369	4.320	30	40	JIEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1	12548907	VFUXWYATSQOHIV-UHFFFAOYSA-N	482.071	4.471	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1	13127402	VEZUZRATIHZVNW-RUZDIDTESA-N	471.557	4.191	30	40	JIEB	
Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3NC3=CC(=O)CC(C)(C)C3)cc2n(C)c1=O	13495616	VBHUHWREBBZVRY-UHFFFAOYSA-N	468.557	4.380	30	40	JIEB	
C=CCNC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc2c1CCCC2	27989848	ZCTOZXCSIIHFMU-UHFFFAOYSA-N	465.531	4.221	30	40	JIEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1	40287439	PNMZLPNCWUJNSB-NRFANRHFSA-N	459.333	4.325	30	40	JIEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57054047	LNSJJFCZDSRYJM-QHCPKHFHSA-N	468.605	4.008	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301352	XXZVRVGYTIDCRB-UIJGKTELSA-N	492.066	4.030	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C2/[C@H]3CC[C@@H](C3)[C@@H]2C(O)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1	104141933	WIWJQQHXKVNLEQ-SQHFIANWSA-N	456.299	4.173	30	40	JIEB	
C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1I	409222700	DBNRXSXKACJZDJ-LDADJPATSA-N	474.298	4.257	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409229070	JHKDSZSVVGVMOR-FOWTUZBSSA-N	456.358	4.485	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O	409302669	DSMMZMBLGOALQP-UHFFFAOYSA-N	465.691	4.432	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1	409331559	NSOLNKRKUJBCPJ-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1C	409354503	GPEYKUAKBBWGJG-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
O=C(O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br	409401062	BYDIUSSUDZNETH-UHFFFAOYSA-N	478.302	4.172	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(SCCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1	9368014	UTSJYJUDKDGDJP-UHFFFAOYSA-N	478.665	4.045	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1	9715036	WKDXLVZSVKDLSA-QHCPKHFHSA-N	469.534	4.107	30	40	JIEB	
COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)cc1	12562597	FTMCXAWAGSINPN-HZHRSRAPSA-N	470.507	4.249	30	40	JIEB	
COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C(=O)CN3C(=O)c4ccccc4C3=O)C2=O)cc1	16215886	TYHYMBGODNGKFM-FNAVNAMFSA-N	497.532	4.122	30	40	JIEB	
O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1	17220345	USTUFFQDAOTXOH-KWZOLKRCSA-N	458.499	4.473	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20230111	KXXUODSVCCEZMO-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	34856689	GCFOURIFOINHHZ-ORPRQENYSA-N	478.010	4.249	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1	57426128	CIUZRBBJLURUNQ-UHFFFAOYSA-N	450.520	4.248	30	40	JIEB	
O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)ccc1Cl	59514516	QTAGQDMXTBHMIT-ZVHZXABRSA-N	482.932	4.340	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1	101313891	IRWNTLUQWNTFLX-SBXHHDGASA-N	473.481	4.238	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102724274	DMIRRFAYNSWMTP-MRJHHRETSA-N	463.446	4.306	30	40	JIEB	
COc1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1	102923659	SKZKWMWZSYFYOJ-IMVLJIQESA-N	475.570	4.087	30	40	JIEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242687970	VBIPMQKTLQHNCL-ZHALLVOQSA-N	468.756	4.115	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1	408613968	ZHUJAVMBJSJABO-UHFFFAOYSA-N	466.559	4.235	30	40	JIEB	
COc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)SC2=Nc2ccccc2)cc1	408963328	NBVPEAPRDOSJRQ-KAJIUBQISA-N	473.554	4.364	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1	409301659	BPWUMVFFITUZDU-UHFFFAOYSA-N	491.345	4.367	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409353745	QSIZRLSIVLWBHZ-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl	409406183	AQBHVSPUKIVSDQ-MFRYECHYSA-N	485.323	4.362	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2Cl)cc1	3579085	GEYURDDFKXNBKU-UHFFFAOYSA-N	453.951	4.350	30	40	JIEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O	3646397	URBHFDCDQKXONU-QGZVFWFLSA-N	484.339	4.045	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)nc1C	8996209	CJWDFMWZBDEHDY-KRWDZBQOSA-N	452.463	4.160	30	40	JIEB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cccc(C#N)c2)cc1OC	9642953	SSZZOCKOFWLTSU-HXUWFJFHSA-N	475.526	4.172	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2CC)cc1	9763243	MAZDEKVLIOGCGO-ZLWNKQBNSA-N	469.563	4.242	30	40	JIEB	
COc1ccc(Cn2nnnc2[C@@H](c2ccc(C#N)cc2)N2CCN(c3cccc(C)c3C)CC2)cc1	13561807	NKJLPZDYIGPBGK-MUUNZHRXSA-N	493.615	4.130	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCCC)cc2)cc1	16735010	NYWBWOZPQOOION-QHCPKHFHSA-N	451.519	4.265	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F	20288918	CWCNVKIGFZRSCM-QMHKHESXSA-N	452.526	4.069	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccccc4F)n3)c2)C[C@H](C)O1	27022302	QROUCVNDHVFNSR-PCIAILAOSA-N	474.583	4.193	30	40	JIEB	
C=CCOc1ccc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1I	32109665	JWDVHRPBJZKKHE-JJFYIABZSA-N	462.291	4.024	30	40	JIEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23	95909669	ZIEXIIVSXSCSRL-KYHVQWHXSA-N	492.612	4.027	30	40	JIEB	biogenic,in-vitro
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCCC2	100971445	ZHABTNUPCQLNBG-WWLNLUSPSA-N	457.555	4.452	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	105423082	WVKNGKBEFURGMZ-SRJUJKEOSA-N	487.512	4.104	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C(=O)N1C	408929601	LKWNXMXKSQVFFE-OMCLJROFSA-N	492.351	4.477	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N	2254116	HFSSHHVSBRRLDJ-MTJSOVHGSA-N	496.633	4.342	30	40	JIEB	
O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1	5847782	KBMDSGSRUDPRRF-LPCFMYKTSA-N	458.499	4.473	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)c1	9186708	BKTVYMWARQLGGR-HOGKFDNTSA-N	454.592	4.467	30	40	JIEB	
Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	9356933	IRAWYBKBFWWDGJ-XMMPIXPASA-N	483.499	4.406	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)ccc1OCCn1c([N+](=O)[O-])cnc1C	13039451	ISAQAIDGUJILPL-RMKNXTFCSA-N	481.505	4.491	30	40	JIEB	
C[C@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2NC1=O	14230526	VGLGQVOLFABALD-OAHLLOKOSA-N	472.526	4.261	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2ccc(OC)c(Oc3nc(Cl)ncc3F)c2)c1C#N	15018870	FFYHAQQEJLLVSG-JQAMDZJQSA-N	456.865	4.238	30	40	JIEB	
Cc1cc(=O)c(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1	28379358	MVLUMXJWARRECO-KRWDZBQOSA-N	498.461	4.052	30	40	JIEB	
O=S1(=O)CCOC(/C(O)=N/c2nc(SCc3ccccc3)ns2)=C1c1ccccc1	31818065	POVCROKPLZIGLC-UHFFFAOYSA-N	459.574	4.232	30	40	JIEB	
COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1OC	40284164	SCNSCPKSMNSFLV-WHEQGISXSA-N	466.469	4.214	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102879005	ZPOOZWFPTPGFJK-SBXHHDGASA-N	474.513	4.125	30	40	JIEB	
C/C(=C/c1csc(C)n1)[C@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	200631126	HESCAJZNRMSMJG-QSLIUYPQSA-N	493.666	4.087	30	40	JIEB	
C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC	408576535	XPIBOFRGBRCNMV-IBGZPJMESA-N	458.927	4.360	30	40	JIEB	
COc1ccc(OC)c(/C=C2/SC(=Nc3ccccc3I)NC2=O)c1	408749302	NLZDTECCMPSISP-MHWRWJLKSA-N	466.300	4.200	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	408929664	MHZMZVDVCMBHGN-XNJQSHTLSA-N	459.955	4.288	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Cl	409046167	IYQAWBHLRCOECC-MHWRWJLKSA-N	459.285	4.071	30	40	JIEB	
CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409300984	ZFJDDMHWSONMJJ-UHFFFAOYSA-N	450.720	4.410	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OCC)cc1	409316772	QWMUZUJYUHPFML-OAHLLOKOSA-N	486.366	4.324	30	40	JIEB	
N#Cc1c(NC(=O)CCN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)sc2c1CCCC2	8708382	OQSWLMXFHGJLEI-QFIPXVFZSA-N	478.618	4.107	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1	9713765	JTSDTDFNTIFAET-UHFFFAOYSA-N	460.475	4.097	30	40	JIEB	
C=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(OC)cc1OC	12311647	JWVDOPJSIXERSE-FESMVLMOSA-N	478.574	4.314	30	40	JIEB	
COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1	12562702	PQTYVAAKYANKLI-HZHRSRAPSA-N	470.507	4.249	30	40	JIEB	
COc1cc(/C=N/NC2=C3Sc4ncnc(OC)c4N=C3CC(C)(C)C2)cc(OC)c1OC	13757276	OLMCPILAGDNAFQ-KBKYJPHKSA-N	469.567	4.345	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccccn3)c2c1	15920388	SOVFPSMOCZWSEM-AREMUKBSSA-N	467.525	4.321	30	40	JIEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740964	SMFGWBYNFZKOLP-QXQWRSGGSA-N	474.448	4.126	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634991	CVXLKUMTHPUXCO-HEBPFEOISA-N	489.432	4.160	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302339	ZFOWRQGEGODGTA-WHFQQUSYSA-N	463.024	4.308	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101928234	RZYZNKZMQCQUAP-AYWGPLOBSA-N	473.485	4.399	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	102929509	NRGNKHQMSUSWNM-IUKMQXEJSA-N	480.605	4.412	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c(C)c1	222565527	JHNMQFSTIQEWPG-HXUWFJFHSA-N	451.592	4.206	30	40	JIEB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1	222583763	PTJANXHXKCFDMO-UHFFFAOYSA-N	488.009	4.333	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C(\Sc2n[nH]c(CCC)n2)C(=O)O)cc1OC	408633169	WSSRCLIURYXYAU-UVTDQMKNSA-N	454.346	4.311	30	40	JIEB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C(=O)NC2=S)cc1	408743702	XJXIFBNQYLODGQ-OEAKJJBVSA-N	453.523	4.277	30	40	JIEB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCc3ccccc3C#N)C2=O)c1	408779381	VWQKUWCUOKQNQO-OEAKJJBVSA-N	451.482	4.421	30	40	JIEB	
COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1	409280743	KUMDBJZXAHWORU-CQSZACIVSA-N	486.366	4.279	30	40	JIEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(C)cc1	409403077	GVTZIRSMFIGIMX-KLDKWKSESA-N	495.373	4.486	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O)c(OC)c1	1531122271	AKEMPQWZGYTJHR-LSHDLFTRSA-N	495.171	4.470	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1	1813827	DRQXWTVGYUVGGW-FVIVVMBBSA-N	458.583	4.088	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	8914733	FEIBFZZSSJIHGZ-IBGZPJMESA-N	494.525	4.038	30	40	JIEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1	9127956	GJTNQAXLXXMPBG-UHFFFAOYSA-N	455.923	4.298	30	40	JIEB	
C=CCN(C(=O)c1ccc(-n2cccn2)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9460214	OCLGWDFMQPDGCT-UHFFFAOYSA-N	464.572	4.232	30	40	JIEB	
Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1C	9580587	MPVUDYPUELUIKR-UHFFFAOYSA-N	460.563	4.453	30	40	JIEB	
Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccc(C#N)cc2)c1	9634362	GYYSMGRNRNKEJP-RPBOFIJWSA-N	461.525	4.243	30	40	JIEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCOCC2)c1	25968961	WPDQIMWBYOOZAI-UHFFFAOYSA-N	488.915	4.213	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1	102559296	JGFFTKYVUSPCRQ-MOBKVPTQSA-N	460.442	4.373	30	40	JIEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102699406	XMWJZOVEJJQQPN-HOGKFDNTSA-N	462.889	4.128	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102729348	BTIAXYYFFPFOBM-JBCNATCCSA-N	452.438	4.156	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccs2)nc1C	102865930	WJLXJOSVLBKNBH-UYTDBDHRSA-N	454.529	4.316	30	40	JIEB	
CCOC(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1	408787362	YPPWGKSIMWKMCR-YDZHTSKRSA-N	491.363	4.448	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc([N+](=O)[O-])cc2)NC1=O	408815070	RLPBKOXMZWTOST-BOPFTXTBSA-N	458.293	4.261	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)NC1=S	408901956	JIFHTFCLFLYDEW-VCHYOVAHSA-N	481.961	4.002	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1	409353120	GZBLGIVMVXSOJP-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccc(Cl)cc1	409363408	VXWQCBDFFXVSQI-UHFFFAOYSA-N	483.311	4.309	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)O)c2ccccc12	1531242280	BKNXZWNBFYEEOC-BHGWPJFGSA-N	467.323	4.033	30	40	JIEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1	2393633	WBGRSFPQJDCVQY-DEOSSOPVSA-N	487.560	4.134	30	40	JIEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc23)cc1	2403243	HMGOQHHOIQXRPZ-JFLMPSFJSA-N	471.542	4.199	30	40	JIEB	
Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1	2404136	CFJFHCPNXBXPNX-JFLMPSFJSA-N	455.543	4.499	30	40	JIEB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3cccc(C#N)c3)n(C)n2)cc1	8635384	DJMZFISAUFVGOW-FJIJXJHWSA-N	486.645	4.132	30	40	JIEB	biogenic,in-vitro
COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OC(F)F	9510298	CVOVCPHICMQIAL-LLVKDONJSA-N	450.463	4.150	30	40	JIEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1	9982771	RBCDKGZWYUNVGI-MRXNPFEDSA-N	498.904	4.299	30	40	JIEB	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	19315121	RZGHIGQLCLPRAO-JOCHJYFZSA-N	468.506	4.413	30	40	JIEB	
CCN(CC(=O)Nc1ccc(OC)cc1)C/C(O)=N/c1nc(-c2cccc([N+](=O)[O-])c2)cs1	24952379	XNPUXCASFXXFHT-UHFFFAOYSA-N	469.523	4.276	30	40	JIEB	
COC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1	59426307	NHUKZPACPIRBSH-QGMBQPNBSA-N	460.065	4.297	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br	96893035	OUVJTGTZYZRKCZ-NDENLUEZSA-N	474.314	4.361	30	40	JIEB	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102864781	MWDQVARGDGHSHG-RKKARLDVSA-N	460.442	4.238	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O	102928944	BPOBECBDBALHPW-FSDXSRJSSA-N	471.509	4.346	30	40	JIEB	
COc1ccc(N2C(=O)/C(=N\Nc3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1	104142306	XXAQEKALAMKVCS-QYQHSDTDSA-N	474.542	4.145	30	40	JIEB	
C/C(=N/NC(N)=S)[C@@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	104296390	PYQPPALSFUMXAU-YYPZQEMISA-N	464.635	4.443	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1Cl	408722860	GWODUOFPYBWWTM-XPKVYVDGSA-N	450.922	4.459	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C	409299567	QQVHVYOXTGEEQC-UHFFFAOYSA-N	459.300	4.299	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1	2768106	RACGHSICEIFOCC-HXUWFJFHSA-N	488.334	4.475	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)ccc21	9167221	YTTAYYVTWJBEKE-UHFFFAOYSA-N	458.580	4.460	30	40	JIEB	
Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C	9358735	VSPCFJNUNUEPSO-DEOSSOPVSA-N	483.499	4.406	30	40	JIEB	
Cc1ccccc1-n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1	9440793	MMTMPGFVRTWHMU-UHFFFAOYSA-N	465.542	4.164	30	40	JIEB	
O=C(/C=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1ccc(F)c(F)c1	14111816	INNDDNMQBBWVPJ-RUDMXATFSA-N	459.470	4.142	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2Br)cc1OC	18200719	SUWXIGLHCYNQDY-ASSNKEHSSA-N	496.365	4.056	30	40	JIEB	
Cc1nn(Cn2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)c(C)c1Br	28229618	AGOBTBPMKGQGNW-UHFFFAOYSA-N	459.373	4.029	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)c(Br)c1	138619613	WSQIWORFFRDESF-WOVYWWTOSA-N	494.357	4.154	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)O	408851835	GNOVHLNZXGSSQU-GXDHUFHOSA-N	491.352	4.017	30	40	JIEB	
COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)SC1=Nc1ccc(OC)cc1	409221691	UWMKPTAGHHRLGB-JUQJSGDGSA-N	477.542	4.435	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(I)cc1	409305624	OAKXZAWSBHMDDT-UHFFFAOYSA-N	482.119	4.208	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1	409330317	KZRKHPKVAKUMSO-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C/C(NC(=O)c1ccc(C(=O)N/C(C)=C2\C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	1613976247	PMLGGWDNKDLHNU-ASOKFLKCSA-N	460.574	4.184	30	40	JIEB	
COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1OC	3187137	AKNUEBODGXMUIH-UHFFFAOYSA-N	455.967	4.235	30	40	JIEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21	3642130	MIGOFMRAUJUEJN-ZMOGYAJESA-N	481.405	4.083	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	8919249	OUFXYRJXPFOPQU-HSZRJFAPSA-N	463.509	4.480	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	9359450	LSNONDKMORIFLC-LAUBAEHRSA-N	457.910	4.115	30	40	JIEB	
COc1cc2c(cc1OC)-c1cc(-c3ccc(Br)c([N+](=O)[O-])c3)c(C#N)c(=N)n1CC2	13576889	XWTUOWKOLCJJSI-UHFFFAOYSA-N	481.306	4.417	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)cc(OC)c1OC	18197804	BJGCNFDIJAUFKP-RCDICMHDSA-N	466.925	4.373	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)ccc1O	21554908	QNLFRNJVVZXGLM-QHCPKHFHSA-N	494.544	4.076	30	40	JIEB	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(N)=O)C(=O)O)C2=O)cc1	101014864	WYLCPXOTGCYINL-AQRXXJNJSA-N	478.636	4.346	30	40	JIEB	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102076678	OQMIVSKGJCAITR-HUPAGYGUSA-N	492.616	4.418	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OC(C)C	102377691	AWIILUCEAGYMKP-IUKMQXEJSA-N	496.579	4.065	30	40	JIEB	
COCC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	102959838	KPENQEGMJOQQBO-REULJLIVSA-N	493.532	4.273	30	40	JIEB	
CCCCCCCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC	107820649	PICJSHJPWFWESR-UHFFFAOYSA-N	467.360	4.337	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)s1	223626704	QUOWYDUOEVIVSQ-UHFFFAOYSA-N	478.596	4.098	30	40	JIEB	
CC(C)OC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	408619209	GXFPLFGBNHBDOI-OHTDUKGKSA-N	465.505	4.002	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(Br)o1	409281972	NRBVAGGJPLHYFC-UHFFFAOYSA-N	489.949	4.468	30	40	JIEB	
C[C@@H](Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O	409300325	YKAGFQXUWHJDFK-QGZVFWFLSA-N	462.550	4.244	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)SC1=S	409327481	KAJWFDIPANOFSV-DEDYPNTBSA-N	454.573	4.408	30	40	JIEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O	2632080	FIUBZPNEJDQCEM-RVRSLOCESA-N	470.388	4.257	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C#N)c1C	8451103	UCTUPZGFTCZFNL-UHFFFAOYSA-N	468.482	4.430	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	8737996	HGTNDHLLHMTTOV-JOCHJYFZSA-N	494.500	4.190	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)n(Cc2ccco2)c1C	9217671	OJAPFZMAXJDIER-UHFFFAOYSA-N	473.562	4.337	30	40	JIEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccccc1C(F)(F)F	12413019	FGSXXPJBZQWKOH-HYFFOGBASA-N	457.448	4.499	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccncc3)cc2)c1	13569547	ZFORVIAWPVMFFV-SANMLTNESA-N	485.584	4.499	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	15920257	YRWSCJFRFGPJPR-QFIPXVFZSA-N	494.525	4.495	30	40	JIEB	
C=CCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nnc1-c1ccc([N+](=O)[O-])cc1	16043971	ATHBDSRFRMIZDO-UHFFFAOYSA-N	482.547	4.141	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20193400	REZVSQGTWUBDLO-QFIPXVFZSA-N	454.954	4.435	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1	20219482	YKYNWLQFHFRCGO-OAQYLSRUSA-N	487.394	4.378	30	40	JIEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)c2cc(OC)ccc21	20647600	QOBKQFOEWKCZKT-AFUMVMLFSA-N	480.561	4.086	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33677025	YXKATJSVOSKVAZ-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C	49784144	LPAUOXUZGSBGDU-GMNMEAIESA-N	460.983	4.267	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)ccc1OCc1ccc([N+](=O)[O-])cc1	100058670	WVKNGKBEFURGMZ-JTPWXYPYSA-N	487.512	4.104	30	40	JIEB	
COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl	100387440	ORYFZRPEIWTRLT-UKJSSHQNSA-N	462.933	4.315	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@H](c1cccc(C)c1OC(C)=O)N(C(C)=O)c1ccccc1-2	2113435	RDPAPLHHWVHABO-HSZRJFAPSA-N	462.531	4.495	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8896060	MZIMHMJZZAGSLF-NRFANRHFSA-N	463.446	4.463	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	9463632	WNNOLAJVJCWUKU-VWLOTQADSA-N	486.524	4.420	30	40	JIEB	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1	12652049	QUYNUFCCMOEDBD-NDEPHWFRSA-N	499.615	4.394	30	40	JIEB	
CCCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	13424205	BGWPPUALROZCDH-BOOTZKDASA-N	468.579	4.215	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2ccccc21	17106878	WGJYIEAMDHMMDD-CQSZACIVSA-N	479.027	4.245	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1	20290908	JDYCMYCXQACCES-XDHUDOTRSA-N	464.562	4.026	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(OC)cc1	20310314	MRWHQZQUXMARKQ-QHCPKHFHSA-N	452.551	4.019	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	20324099	VYYBLDMMVKCNMW-HSZRJFAPSA-N	484.980	4.421	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(OC)c1OC	20393877	LIUDSUBMKQJCEA-XMMPIXPASA-N	496.604	4.411	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccs1	102930971	SSGCIKDUEVUJFH-MFNABZLCSA-N	454.592	4.225	30	40	JIEB	
C/N=C1/S[C@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C	102962231	CXOLLDZPJUWINE-YYTWNBFBSA-N	477.427	4.457	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C)cc1	169455561	GBWOGJNBDAEHJE-LPYMAVHISA-N	486.462	4.034	30	40	JIEB	
CCOC(=O)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	409057877	MPLMKRQHMISRMO-UXTWZOPHSA-N	456.476	4.163	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)SC1=S	409329073	COQAFJLGDLSDKR-DEDYPNTBSA-N	470.572	4.109	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1	1531255756	LTJUXOUXZYUBSY-ZOCVZFIWSA-N	475.299	4.177	30	40	JIEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8740317	SURFAFDRTIOVJV-SBXHHDGASA-N	466.553	4.093	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(OC)c(OC)c2OC)C1=O	8983510	LOKLPVJQJPAVCR-ATVHPVEESA-N	486.502	4.164	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	9359101	STZKFFOXTLEQSR-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
N#Cc1ccccc1OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1	14129567	LQTXATMMFBKHFU-UHFFFAOYSA-N	452.919	4.178	30	40	JIEB	
COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)S2)cc1	18142812	YHUHSYROYPDOCD-ODLFYWEKSA-N	464.455	4.243	30	40	JIEB	
CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(nnc2-c2ccc(OC)cc2)S1	27526634	AQEYXCHTIVAAJQ-UHFFFAOYSA-N	479.518	4.190	30	40	JIEB	
C=CCN1c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cc2-c2ccccc2S1(=O)=O	33271905	MLHILDNQUCDENV-UHFFFAOYSA-N	450.516	4.318	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102706406	CTGIUMIDZQOUGP-LFVOPCPISA-N	497.301	4.158	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102725287	CZBCEJQTAGBZMI-NHFXJNLRSA-N	454.866	4.280	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccnc1	170196674	TYSUWMXVHXRGLA-IBGZPJMESA-N	459.340	4.238	30	40	JIEB	
C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	239562586	FCFCHTVNSSOGKC-KLDGOVGUSA-N	490.596	4.049	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	408608521	NWOXNRKSFVPBAP-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1	408702519	HAWYDDKZWQQHSS-QFIPXVFZSA-N	484.505	4.005	30	40	JIEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	409071449	RJMKZDVMOYWAMI-XDHOZWIPSA-N	452.894	4.308	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCC(=O)OC	409250197	MOAIGUAROLBDDS-OYPKHVMMSA-N	458.511	4.400	30	40	JIEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)Nc1ccc(Cl)cc1	409410155	ZQBMUDYDVJETOH-BSPFGIBGSA-N	486.959	4.383	30	40	JIEB	
COc1cc(/C=C/c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc(OC)c1OC	16768464	FPNZMQBIAKDMNM-MDZDMXLPSA-N	460.534	4.065	30	40	JIEB	
Cc1ccc2nc(NC(=O)/C(Cc3nc4ccc(Cl)cc4[nH]c3=O)=N\NC(C)(C)C)sc2c1	17216598	RWRBAWAXICDQAB-MIXAMLLLSA-N	482.997	4.420	30	40	JIEB	
COc1ccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1OC	18063814	GXXHOHAGQOAOLR-UHFFFAOYSA-N	490.539	4.172	30	40	JIEB	
COC(=O)[C@H](/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CC(CC(C3)C1)C2	19989832	JXNIORYWPWFIGP-JZCSACDZSA-N	451.317	4.240	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1	20393428	FIWFUTNOMGKOPP-CJAUYULYSA-N	478.589	4.329	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	35877226	CDBMGSBFEUPBSF-AJPKGMEUSA-N	452.334	4.170	30	40	JIEB	
CC1(C)c2cc(N3CCC(N4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21	73221169	OVRQGEYZDUHJNZ-UHFFFAOYSA-N	454.574	4.211	30	40	JIEB	
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/n1cnc2sc3c(c2c1=O)CCC3	96305939	VNYWGUJJYFTCQM-JFLMPSFJSA-N	458.591	4.313	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311414	UBPKQFIVADCUSY-MRFKTNQMSA-N	460.543	4.277	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1	102538685	NBNYYMRBGMTPGD-JBCNATCCSA-N	451.910	4.057	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC	409218328	IBDBPVPXYXAXBO-NDENLUEZSA-N	486.343	4.389	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)c(OC)c1	1531229541	AXNHLHDOOBJUIF-FSJBWODESA-N	460.328	4.020	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1	8430218	HZGJZOSCLUNEGL-SFHVURJKSA-N	450.329	4.084	30	40	JIEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2	9435832	BDBVUATXWFAWME-UHFFFAOYSA-N	482.028	4.342	30	40	JIEB	
C=CCSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	10386682	BZKGQNAMMRZGHZ-UHFFFAOYSA-N	484.603	4.442	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	14134197	GUDNZORUZYKRAU-LLVKDONJSA-N	497.433	4.449	30	40	JIEB	
C=CCSc1nnc(-c2ccccc2NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)o1	23997136	SRMIYDNWTSQVEG-UHFFFAOYSA-N	470.510	4.403	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	32635276	IMNICCKSTDQOPT-LHUAGQQPSA-N	473.458	4.104	30	40	JIEB	
C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21	78921830	IGDWUWXIYTUDBF-OBTVHEKISA-N	452.510	4.278	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OCC)c2)cc1	101287181	PDPJZAMFUIYYTQ-IUKMQXEJSA-N	486.524	4.373	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1	102169845	CRSYXOQXMXHRQF-MOBKVPTQSA-N	456.970	4.358	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102879008	ZPOOZWFPTPGFJK-NXLSWJSLSA-N	474.513	4.125	30	40	JIEB	
C#CCOc1c(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)cc(Br)cc1OC	408808359	FXDSPIQXZSWUKO-YVLHZVERSA-N	488.319	4.270	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	409344590	HMIMOCNHJGIDRF-KDOFPFPSSA-N	496.464	4.488	30	40	JIEB	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1OC	6137192	GFRUHAWFVWFNJQ-RUZDIDTESA-N	478.545	4.328	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)cc(Br)c2O)c1C#N	6177738	XWYJRHDRJOSLAW-IFRROFPPSA-N	454.122	4.085	30	40	JIEB	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1	8637121	AJCPELRBIPUNJP-HKOYGPOVSA-N	469.519	4.064	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)oc4ccccc34)n2C[C@H]2CCCO2)cc1	9244881	RINXFFOIYTUNRH-GOSISDBHSA-N	489.557	4.481	30	40	JIEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/C=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1	9345234	HUQLGIIVRWXGCO-IMXLJACYSA-N	493.588	4.105	30	40	JIEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nccs2)c1	9587992	KANOIXWYWXYOND-UHFFFAOYSA-N	463.968	4.439	30	40	JIEB	
Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	13060510	OABULLAEDKCDHJ-UHFFFAOYSA-N	468.516	4.216	30	40	JIEB	
COc1cccc(-c2nnc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)n2Cc2ccco2)c1	13164146	VTURAEHSQNFROL-KRWDZBQOSA-N	465.579	4.418	30	40	JIEB	
Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(I)c1	33624110	PWOFSPJCIBOVPO-FBHDLOMBSA-N	461.263	4.448	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1	33834343	SXDLDPLSLUKNTA-LWLIDHTLSA-N	476.367	4.015	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	36007509	YAROWSTZZMIUBT-JWXNVNEYSA-N	470.279	4.148	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	96101700	OIXMYSDKZXCUEK-NRFANRHFSA-N	496.361	4.323	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319218	NHJGTRMLGFTTOT-ORQAUUSJSA-N	477.696	4.413	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	102169236	TYMBTIAANABPGR-CZNAVJSXSA-N	492.616	4.174	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1	102507412	UCCZCIAWBIGUQY-JBCNATCCSA-N	479.330	4.475	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102719671	XDAXFAJNFODWBM-WOOAAIBNSA-N	454.866	4.280	30	40	JIEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102926384	JYBZJZPRFFOHEI-NHFXJNLRSA-N	472.881	4.315	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c2c(c1)OCO2	409318046	SSNAMYBFAFZVLV-GFCCVEGCSA-N	458.312	4.292	30	40	JIEB	
O=C1NC(c2ccccc2)=C(C(=O)C(F)(F)F)[C@@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N1	3190409	LIIJHVOBUYXBQG-OAHLLOKOSA-N	457.311	4.093	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1	8837528	JWMVSASNALNLMP-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1	8872692	CIKWZMLBLPVOQJ-KOEQRZSOSA-N	475.557	4.416	30	40	JIEB	
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1	9120339	XEQGKZMUJOKWJE-UHFFFAOYSA-N	455.923	4.338	30	40	JIEB	
COc1ccc2nccc(/C=C3\[C@H](O/C(O)=N/S(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1	13163154	OFIIMZVENHMHMA-JIOFHBDDSA-N	493.585	4.306	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCCC1	14134159	VMUCLVLFMSBSSP-UHFFFAOYSA-N	482.437	4.242	30	40	JIEB	
C=CCNC(=O)[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	15805603	DNTUVYTUYJUXAL-MRXNPFEDSA-N	468.937	4.077	30	40	JIEB	
CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264756	DZWSLTZDYJIVAM-VWLOTQADSA-N	474.557	4.467	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F	33470013	WWRMUVUXLXPBPF-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102882760	HSSLXEZFZCTVSM-NXLSWJSLSA-N	459.546	4.492	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(OCC)c1	107923676	WCRLORMIHZHQGC-FOKLQQMPSA-N	454.365	4.384	30	40	JIEB	
C=CCOc1c(I)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OC	409055224	DJEUDHBQYUFROR-CIAFOILYSA-N	492.342	4.294	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1Br	409337702	YNMZUPANPAIGMO-BNEJKQFASA-N	496.408	4.223	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	409342254	ASGSIFMHMXNXPS-UHFFFAOYSA-N	499.523	4.389	30	40	JIEB	
O=S(=O)(N/N=C/c1cc(Br)ccc1O)c1cc(Cl)c(Cl)cc1Cl	1657204	HNDQGVKMYGDADY-NGYBGAFCSA-N	458.548	4.427	30	40	JIEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1	2265871	HVUOKMCBGSPEAN-WKULSOCRSA-N	478.512	4.396	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C2/[C@@H](C(O)(C(F)(F)F)C(F)(F)F)[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	5160714	WIWJQQHXKVNLEQ-ILDLUEQJSA-N	456.299	4.173	30	40	JIEB	
CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCC	8694762	DCQSGVRFHMHFQS-XIEYBQDHSA-N	453.591	4.096	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1	9177625	MGPADRCNIPSBKP-JBCNATCCSA-N	452.507	4.188	30	40	JIEB	
Cc1ccc(C(C)C)c(OCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	9633140	NYNDFJBCNJBEPM-XDQFEMHDSA-N	489.663	4.399	30	40	JIEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc2sc(=O)oc12	16195904	QKICESQCJWHAPO-DHRITJCHSA-N	495.540	4.367	30	40	JIEB	
COc1cc(Br)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC	19827615	DDECRGUQSOADBM-HXUWFJFHSA-N	464.356	4.386	30	40	JIEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc(C)cc1-n1nc4ccccc4n1)N(C)CC3)OCO2	20112271	NBOZUYWLMORVOX-JOCHJYFZSA-N	482.540	4.078	30	40	JIEB	biogenic
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C1\Nc2cccc3cccc1c23	25329516	LRPHKDSAWYGAJH-UHFFFAOYSA-N	464.591	4.211	30	40	JIEB	
COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1	33821885	ZVBQIKHCYDSCCN-MEWSVHOLSA-N	467.500	4.080	30	40	JIEB	
C/N=C(/Nc1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O	100092283	HQHWGWKLVYZPLZ-INIZCTEOSA-N	497.907	4.104	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101928235	RZYZNKZMQCQUAP-ZHHPLPSFSA-N	473.485	4.399	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1	102482312	KAUAQLXVMQCLLE-MOBKVPTQSA-N	464.905	4.374	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102513396	BOXPSSXLMVZIGN-HOGKFDNTSA-N	481.574	4.254	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102804139	DAIHQVAUVNDOQR-HOGKFDNTSA-N	476.485	4.183	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102886915	FWPAIFHVUFFYBE-ZHHPLPSFSA-N	494.500	4.034	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OCC)c1	107566432	LSOJKNFYOJISEC-WYMPLXKRSA-N	461.385	4.116	30	40	JIEB	
CO/N=C(\C)[C@@]12ON=C(C(=O)OC)[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118913449	HMAGMEFQRZUDPW-XBPWBKCXSA-N	486.609	4.427	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1	408898721	MOCLYSXSYURCFR-ZMOGYAJESA-N	493.354	4.488	30	40	JIEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3c(CC)cccc23)C1=O	409126144	GYNNYVUPVYVKDZ-NDENLUEZSA-N	463.584	4.251	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCCC3	2396766	VRMPLTBBNXERPB-UHFFFAOYSA-N	454.621	4.320	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC	8845315	UIYVMXZWUZZIAD-SANMLTNESA-N	468.513	4.496	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	9159517	VINWQNRVPPPFFC-DEOSSOPVSA-N	483.561	4.353	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1CCCCC1	9666127	SCEHOJXZZGVERU-UVHMKAGCSA-N	450.461	4.336	30	40	JIEB	
NC(=O)c1ccc(N/N=C2\C(=O)N(c3ncc(-c4ccccc4)s3)N=C2c2ccccc2)cc1	13894241	PDGKYVXAWMAHQT-IADYIPOJSA-N	466.526	4.128	30	40	JIEB	
N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)c1	14093312	LVJSCZBKWYYSRH-UHFFFAOYSA-N	481.496	4.316	30	40	JIEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c(C)c1	18201301	MGZQNFNNUWUKQH-UHFFFAOYSA-N	494.646	4.156	30	40	JIEB	
COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)cc1	20080122	WJHXZJGXESSTBR-QDTIIGTASA-N	484.585	4.457	30	40	JIEB	
N#C[C@@]1(C(N)=O)[C@H](c2ccncc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	33821881	HGRMLWFJJBKCES-FCBCXNLDSA-N	472.907	4.120	30	40	JIEB	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36333301	HCQJQDVPPCDLRJ-UHFFFAOYSA-N	476.583	4.432	30	40	JIEB	
N#Cc1ccc(NC(=O)CNc2cc(Cl)ccc2C(=O)N2CCCC[C@@H]2CCO)cc1Cl	40088511	PNGSHQREWJRDPQ-GOSISDBHSA-N	475.376	4.293	30	40	JIEB	
C#CCn1cnc(-c2ccccc2)c1NC(=O)[C@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1	62590170	OOPOUUWIRFIWTQ-IBGZPJMESA-N	478.499	4.276	30	40	JIEB	
CCCCCCCOc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1OC	100927781	UBZHSFHNYUIJBX-QNGOZBTKSA-N	450.564	4.119	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C	102926067	UVDYNYQJJOZQLL-IUKMQXEJSA-N	496.604	4.262	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br	137473051	MACSDEBOEJJHDL-KIOZCILKSA-N	490.394	4.404	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C	408847572	NOPBTOMRGQLGJJ-PZDISWOBSA-N	462.325	4.468	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1Cl	409061658	ZEJITCHQEYZEER-UYRXBGFRSA-N	472.950	4.061	30	40	JIEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(Br)c1OCC(=O)O	409336157	MAURCXJEXDIVIO-VOYULFLZSA-N	483.365	4.186	30	40	JIEB	
Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409406773	COACHEVFMNQQRU-SNHGZMDHSA-N	479.330	4.118	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OCc2ccccc2)cc1	1073801	WMLGXZSGDAJFBA-OAQYLSRUSA-N	461.514	4.144	30	40	JIEB	
O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc(Br)ccc1O	1305077	XNDJYLWQONQSDI-ZMOGYAJESA-N	450.292	4.326	30	40	JIEB	
C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2sc3c(c2c1=O)CCC3	3303895	HLPGYMJMLQRAJT-UHFFFAOYSA-N	450.589	4.172	30	40	JIEB	
COc1cc(/C=N/Nc2ncc(Cl)cc2Cl)cc(Br)c1OCC(=O)N(C)C	9661707	BHVKOIBMVCACKR-QPJQQBGISA-N	476.158	4.073	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C)o2)cc(OC)c1OC	12349956	LSKWEPSIGXDQEZ-FKIZINRSSA-N	451.479	4.001	30	40	JIEB	
CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	13074478	MZAQGYJRVCLTNX-RUZDIDTESA-N	492.689	4.052	30	40	JIEB	
COc1cc(C(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc(OC)c1OC	13302127	IXDQDFYCQFHWJV-ROMGYVFFSA-N	482.334	4.320	30	40	JIEB	
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)CC1	13388777	USXAWEJQZJVDKU-XMHGGMMESA-N	471.380	4.211	30	40	JIEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1C	20310004	AVEYTFRZZXVOAX-DEOSSOPVSA-N	466.578	4.326	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	35898383	OKMKYMQOSYTWSJ-RJUQKDBQSA-N	469.578	4.429	30	40	JIEB	
C[C@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O)c1ccccc1	100093404	GPZYUPIULQBBTB-QIPGLAOCSA-N	477.389	4.109	30	40	JIEB	
C=CCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc(OCC)ccc21	100825393	PXXYBFGSTOZUQU-QPLCGJKRSA-N	481.643	4.427	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102713962	XETVCYUSELDIOS-HOGKFDNTSA-N	464.474	4.025	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C	102873552	FWSJANXWNAAQSR-AYWGPLOBSA-N	454.542	4.296	30	40	JIEB	
COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O	408892920	AMJMNKQOKTVOMJ-UHFFFAOYSA-N	476.367	4.223	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCC#N	408907873	PRZNTWFNGNFNRH-BYCOAOMCSA-N	465.531	4.398	30	40	JIEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	6446322	KUPOTAGFICRNSR-PZVJUEDKSA-N	470.437	4.476	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	8436881	FXHFRBKFLUWUBY-BOPFTXTBSA-N	459.907	4.347	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1	9046262	DYLYWEGLIVPILV-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	9357649	VIIBHAJOMLZOAR-NPJIAGGLSA-N	496.604	4.255	30	40	JIEB	
COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(OC)cc1	9373030	JZUVQWBTLUJFCE-NOSWHCRJSA-N	455.580	4.307	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	9462833	QEODSQBXJJSVHX-QUIZSENMSA-N	474.557	4.370	30	40	JIEB	
CCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CC)n2c(nnc2-c2ccc(OC)cc2)S1	9737616	RLBIJBBMEGXKDJ-UHFFFAOYSA-N	464.547	4.291	30	40	JIEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1	16736629	CFQMZAZDHDRZPH-KQWNVCNZSA-N	477.586	4.364	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Br)cc2)cc1OC	18199061	SIWFULFYQXPRKR-LHSJRXKWSA-N	496.365	4.056	30	40	JIEB	
C=CCn1c(SCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)nc2sccc2c1=O	36855162	KWHRIIWSDDGFPG-NRFANRHFSA-N	498.674	4.088	30	40	JIEB	
Cn1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c(-c2ccc3c(c2)OCCCO3)n1	48260600	ZMAPAFHAPPYSSC-UHFFFAOYSA-N	450.498	4.296	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCC(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)CC2)cc1	48278136	VBHDUOVXJHKSTN-DGPALRBDSA-N	492.623	4.383	30	40	JIEB	
O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)c2ccccc21	59490102	NWSYMTYQZFNUAN-UHFFFAOYSA-N	497.507	4.108	30	40	JIEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c(C#N)c1-c1ccccc1	100141751	ARHCCYFDHCYEJO-GOSISDBHSA-N	459.918	4.152	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C	102528881	ZQZYDCBSKSAHSR-SBXHHDGASA-N	450.579	4.466	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O	408875106	DAVDKWKYHKFYMQ-LGMDPLHJSA-N	455.308	4.243	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)NC1=S	408902819	LQBLDGZMLSTEQJ-CXUHLZMHSA-N	477.369	4.394	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl	409144364	NWIHUOGYNIOKCA-YVLHZVERSA-N	479.341	4.336	30	40	JIEB	
COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(N)=O)cc2)cc1C(C)C	409286603	WOTMKEXTZPEWDQ-UHFFFAOYSA-N	484.556	4.250	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CCCC[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	1564018	NURPVCDXVUVFBY-WOJBJXKFSA-N	452.594	4.221	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N	2416144	CGSRNHDAIILKDO-UYRXBGFRSA-N	458.653	4.193	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C	2749423	JXKBNANGRPROQO-HSZRJFAPSA-N	493.556	4.364	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	6906729	POKYAUNOMPCMRI-OAQYLSRUSA-N	450.878	4.228	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1	9243657	IZECVWKPTYLJTB-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9308739	KYRLKHSFHOXOOF-GKVSMKOHSA-N	469.541	4.250	30	40	JIEB	
COCCN1C(=O)/C(=C\c2ccc(I)o2)S/C1=N\c1ccccc1	9311545	WRLNAWTWQGOVIL-XZYLENRPSA-N	454.289	4.135	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354248	DEFVZBZFYOFTCV-OSPHWJPCSA-N	465.546	4.414	30	40	JIEB	
C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccc(F)cc1)N(C)C	9793177	KFUUUCWCAKYTRO-ZDUSSCGKSA-N	470.599	4.182	30	40	JIEB	
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)NC1(C#N)CCCCC1	11589653	KCDKFKVOKAJXCK-HNNXBMFYSA-N	479.920	4.029	30	40	JIEB	
C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H](C)O)C(=O)Nc1ccc(C#N)c(Cl)c1	17049911	UMMCHURAMUCUHV-NEPJUHHUSA-N	477.373	4.075	30	40	JIEB	
C=CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC	20196579	GVHVDABVUSVUAY-ZVHZXABRSA-N	496.345	4.396	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20219471	JWAKNVUFIGGJNV-DEOSSOPVSA-N	482.577	4.021	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)[C@H](C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1	32682276	FBAYATNHQDKOIW-MRUHUIDDSA-N	499.589	4.237	30	40	JIEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1Cc1cccnc1	102558356	VDBCJWDIRWUQCR-SBXHHDGASA-N	458.514	4.499	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Cl	408570884	MEBFEPOQJLGPMU-HXUWFJFHSA-N	458.927	4.360	30	40	JIEB	
COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(CC#N)c4ccccc34)C(=O)O)o2)c1	408634331	UMLSXRUSNBYPPY-JAIQZWGSSA-N	462.487	4.450	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1	2771973	ONCRXQBLNLMAFX-QMHKHESXSA-N	469.559	4.014	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(OC)c1	4762320	BGUJGTXHPFOPOP-AMOXOZGRSA-N	497.588	4.193	30	40	JIEB	
O=C1/C(=N\Nc2ccc(Cl)c([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	8398147	LASUFFTVAQEEBY-GFMRDNFCSA-N	464.825	4.375	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	9019463	ZSZLTQYGYVJJHR-DEOSSOPVSA-N	474.513	4.281	30	40	JIEB	
COc1cc(OC)cc(C(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1	9971307	ZQHPVGUCCGYOQC-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	
CN(C)[C@@H](CNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)c1ccccc1	13095678	OZTKNRBOZVGEMH-QFIPXVFZSA-N	497.624	4.046	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	13845687	JFCILFQQVXMYDY-UHFFFAOYSA-N	467.576	4.392	30	40	JIEB	
CC1=NN(c2ncc(-c3ccc(Cl)cc3)s2)C(=O)/C1=N/Nc1ccc(C(=O)O)c(O)c1	100550385	BKHKCRHOWUYZTG-JJIBRWJFSA-N	455.883	4.058	30	40	JIEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1	101062617	YLAVTRHDNKVZDL-IDTYTIONSA-N	451.114	4.263	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1	102615825	NXQTZJQAEDZLRZ-SBXHHDGASA-N	475.497	4.347	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C	102804037	LAYWULZCFOBBEF-UYTDBDHRSA-N	472.906	4.419	30	40	JIEB	
C#CCOc1c(Cl)cc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1OCC	408815808	VBLKRAYLESQLEL-UHFFFAOYSA-N	461.942	4.112	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OCC#N	408847936	WZQPTUDXOZNMJB-YBEGLDIGSA-N	462.300	4.391	30	40	JIEB	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1	408903165	QERKMBGNOOBYHP-CIAFOILYSA-N	489.329	4.395	30	40	JIEB	
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(Br)c1O	408931171	HZFSJIFSKIXNJG-VHIAZDASSA-N	477.336	4.404	30	40	JIEB	
CCOc1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)cc1	409209408	FHOGYWNVNZQVHD-SRZZPIQSSA-N	469.275	4.303	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1	409324607	UZSTWLSXGNQMJZ-ZDUSSCGKSA-N	458.312	4.018	30	40	JIEB	
COC(=O)C[C@@H](CC(C)C)C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O	524731372	UYPWDNDWNCKTGW-FPJCUDJDSA-N	480.941	4.318	30	40	JIEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(OCC)c1	1531229582	DBRGPMLHMUUFNW-ZMOGYAJESA-N	472.339	4.318	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	1413348	DILVLZRGMHEJFD-HSZRJFAPSA-N	463.486	4.126	30	40	JIEB	
N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2278903	DAPLWZDYYCJREE-XMMPIXPASA-N	494.574	4.062	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCCC2	3252436	JXKKEQUWNOBTSP-UHFFFAOYSA-N	489.553	4.203	30	40	JIEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H]2CCCCC2=O)c1	3293874	DKTLOZKQQXXUAT-JOCHJYFZSA-N	477.966	4.398	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	8837177	PBHZXAWXTJLZLE-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
N#CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)OCCO2	8895690	GMOYUUBUGJVUHK-UHFFFAOYSA-N	479.537	4.229	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccncc2)cc1Cl	9177753	RQCBJKHFPISATQ-MOBKVPTQSA-N	471.985	4.287	30	40	JIEB	
CCN(CC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3	9187840	HQVOWVFKHUFQEZ-UHFFFAOYSA-N	478.622	4.465	30	40	JIEB	
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCCC4)o3)SC2=S)cc1	9281577	LXHXLJGHEWOCQQ-XMHGGMMESA-N	468.604	4.379	30	40	JIEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nnc(C2CC2)s1	9302502	QYKKMMOBACQVGZ-UHFFFAOYSA-N	456.597	4.120	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)sc2c1CCCC2	9982480	FLQMXXSIIWTTNE-UHFFFAOYSA-N	470.506	4.069	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(C(C)(C)C)cc1	20193134	KYMNHZQNIGWNCO-HSZRJFAPSA-N	464.562	4.243	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	20609424	IGDLSJVZSKVZCI-FIMBPPNMSA-N	489.568	4.442	30	40	JIEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)nc1C	22972875	JWNVIKLCBGQFAG-UHFFFAOYSA-N	481.582	4.251	30	40	JIEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1	24613589	XTTJIDOQJIKRRU-UHFFFAOYSA-N	466.962	4.224	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC	59136134	XQIGAULJPHEUCM-UKTHLTGXSA-N	489.322	4.280	30	40	JIEB	
Cn1c(Sc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])nc2ccccc2c1=O	59488558	HTLMMUVRURESJR-YDZHTSKRSA-N	476.474	4.347	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1OC	102873974	MGEBDISFIRYDGY-AYWGPLOBSA-N	478.545	4.214	30	40	JIEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103553254	LSDFDNALGJDQTF-DZMWWQAQSA-N	478.555	4.353	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F	408594945	DMIMWTVWXBQHKF-OAHLLOKOSA-N	471.533	4.273	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)ccc1O[C@@H](C)C(=O)O	409011126	MHHQUNMPSGMPSG-ZQXMTWCHSA-N	482.558	4.330	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O	409130284	LCMVLQKQFHRFAT-GZTJUZNOSA-N	458.268	4.015	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1	8834052	CQFRVLJRHXMCKW-UHFFFAOYSA-N	493.408	4.069	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	9357449	CGLODCSYPOKELY-DEOSSOPVSA-N	496.604	4.413	30	40	JIEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9519106	YOGYSDMTJTUMNM-GOSISDBHSA-N	457.534	4.053	30	40	JIEB	
CCc1ccc(OCC(=O)/N=C(/NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1	12406441	BEZSUFWWSCTITD-UHFFFAOYSA-N	470.577	4.343	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccs2)nc1C	13569151	SVFAUXWLKUGPDR-KRWDZBQOSA-N	484.555	4.481	30	40	JIEB	
COc1cc2c(cc1OC)-c1cc(-c3cc(Br)c(O)c(OC)c3)c(C#N)c(=O)n1CC2	13592104	JKICPIYEUBKFEZ-UHFFFAOYSA-N	483.318	4.104	30	40	JIEB	biogenic
CCOC(=O)/C(=N\Nc1cccc(Cl)c1)C1=NC(=O)/C(=N/Nc2cccc(Cl)c2)S1	16682070	UVRHDQKKFRGANF-KCBAMCFZSA-N	464.334	4.422	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc([N+](=O)[O-])cc1	20288960	UVFMYMFFMJVPDX-XDHUDOTRSA-N	493.560	4.228	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(F)cc1	20289277	YETOMYMBYCBHPS-BXKMTCNYSA-N	466.553	4.459	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O	21253605	AWNZGXMQOLGMJN-CQSZACIVSA-N	471.604	4.002	30	40	JIEB	
C=CCn1c(SCC(=O)N(CC)Cc2cccc(F)c2)nnc1[C@H]1COc2ccccc2O1	32745160	IIOBGZUPARBCAI-OAQYLSRUSA-N	468.554	4.257	30	40	JIEB	
COc1ccc(-n2cnnc2SC/C(O)=N/S(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1	40129764	NLSHHTAZNCUYAL-UHFFFAOYSA-N	474.608	4.319	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cc2ccccc2o1	102860536	JJOIXIFEXWCYKK-ZHHPLPSFSA-N	480.948	4.230	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102882520	ZNMSRWCHZKKNGE-AYWGPLOBSA-N	495.963	4.456	30	40	JIEB	
O=[N+]([O-])c1cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1N1CCOCC1	408732383	QJVSGKMBWVSFNB-KJJARBMXSA-N	466.313	4.453	30	40	JIEB	
CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1	408920944	LZSKNILAPKYJEL-HNNXBMFYSA-N	473.345	4.293	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1	1529454215	JAVFUNDHLIXWFG-IIXWHHGKSA-N	477.358	4.415	30	40	JIEB	
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1	3327365	SEUXQQCRRPZVCH-IJCFDHGGSA-N	477.633	4.098	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccs1	8983328	UFTHBAYLJUTQTJ-YDJIHCHBSA-N	454.548	4.266	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1	9380558	QKJWFCODHHCCQK-JOCHJYFZSA-N	460.442	4.395	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9419784	YBCNEJUOOKCDIR-WQAIJCCVSA-N	493.050	4.363	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SC[C@@H](O)COc3cc(Cl)ccc3Cl)nnc12	12511943	HITUSEDKQCLUFC-AWEZNQCLSA-N	477.373	4.069	30	40	JIEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057212	JVXLLDJMCSPETD-VWLOTQADSA-N	478.589	4.083	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cc(OC)ccc1OC	20149943	CXSLFZMMEPZCOF-DEOSSOPVSA-N	478.545	4.370	30	40	JIEB	
CCOc1cc(/C=N\NC(=S)NC)cc(Br)c1OCCOc1ccc(C)c(C)c1	33749514	KDSRMILKVUNGTQ-CFRMEGHHSA-N	480.428	4.350	30	40	JIEB	
C[C@@H]1CCc2nc3ccccc3c(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2C1	35973899	ROABIRJQXALHMG-MRXNPFEDSA-N	462.575	4.083	30	40	JIEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc([N+](=O)[O-])c1O	37345764	WAVQLBCRMVGYQD-ZVHZXABRSA-N	472.465	4.427	30	40	JIEB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N)C2=O	72271972	MWJOADBDOWJPAB-SSOJOUAXSA-N	464.953	4.246	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	102925898	ARADTNRBVCBHGL-YDJIHCHBSA-N	463.361	4.294	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	102928379	SPYUMDKXUJHDJI-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1OC	104198081	AOICQPVJZCHOAB-GHNGSUTGSA-N	456.907	4.440	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)ccc1OC	409172286	BSSBLEJPXFJEJW-BVGVAWRYSA-N	495.601	4.190	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1	2401464	ROWZNXJIHYZFIL-FQEVSTJZSA-N	453.502	4.362	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c1	9403464	DTQWQEWEZCFKNS-XBVAXDKDSA-N	497.617	4.460	30	40	JIEB	
Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	9435655	IRAWYBKBFWWDGJ-DEOSSOPVSA-N	483.499	4.406	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)[nH]2)n(Cc2ccco2)c1C	9533364	XQCVUROISYBDCJ-UHFFFAOYSA-N	450.499	4.273	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(-c2c(F)cccc2Cl)noc1C	9959018	BPBVXKAUOPJHII-UHFFFAOYSA-N	463.874	4.492	30	40	JIEB	
C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1cccc(OC)c1	13505964	LEMFXMVCVYTARW-VWLOTQADSA-N	464.587	4.380	30	40	JIEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)c3ccccc23)c1	16525481	RLMWCAGFQVCHIH-RNIAWFEPSA-N	456.422	4.338	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br	35898399	MACSDEBOEJJHDL-RWEYRTKBSA-N	490.394	4.404	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C1\CCCC[C@H]1C1CCCCC1	59379925	JQCGBRMYBRCBHD-YFJJEWJYSA-N	464.588	4.154	30	40	JIEB	
Cc1c(/N=C/c2ccc(Sc3nc(=N)ss3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	59488821	VAGJLECGKGZZTO-SRZJJHSQSA-N	484.588	4.292	30	40	JIEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N/c3cc(Cl)c(OC)cc3OC)c3ccccc32)CC1	100218022	LMDUJHCZPXSVLL-SLEBQGDGSA-N	485.968	4.057	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)OC)cc3)C(=O)c3ccccc32)cc1	100822305	HFTAQZNZXXQBPT-NFFVHWSESA-N	474.538	4.406	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1	102504033	BUQNSHHSSNQJGI-JOEKOPGZSA-N	452.551	4.065	30	40	JIEB	
O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cccc(F)c1	102658106	JZKPQUFCKGWFHZ-CLCOLTQESA-N	457.246	4.473	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1	102803374	GIPZFWBVXAAYQI-AYWGPLOBSA-N	474.513	4.119	30	40	JIEB	
CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)OC	409292833	IBINRPMWQPDSIC-UHFFFAOYSA-N	463.534	4.277	30	40	JIEB	
CCCn1c(S[C@H]2CCN(c3ccc(C#N)cc3)C2=O)nc2sc3c(c2c1=O)CCC3	589715722	DQEDYRJDYKYZKG-SFHVURJKSA-N	450.589	4.126	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)cc2)c1	8743733	SHVNPDLHNQUHPJ-AREMUKBSSA-N	486.568	4.420	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C	8837330	VSZCMGBPKSUXRR-DEOSSOPVSA-N	495.576	4.468	30	40	JIEB	
N/C(=N\OC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1cccs1	9442800	KMQWFNWZHRQTFH-UHFFFAOYSA-N	467.551	4.150	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2OC(F)F)c([N+](=O)[O-])c1	12647980	LPJILQBOPRISAO-LPYMAVHISA-N	456.471	4.063	30	40	JIEB	
CCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c2ccccc21	12648766	PXZBYTMDBYMPLT-RWEWTDSWSA-N	493.545	4.195	30	40	JIEB	
COc1cc(CN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc(OC)c1OC	13682556	XXOBYQDZNQXVAI-UHFFFAOYSA-N	471.966	4.202	30	40	JIEB	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154644	ASWADGFAXYRXSJ-SWLSCSKDSA-N	456.882	4.357	30	40	JIEB	
C=CCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1	20869214	FMLHNKIFERGGOO-UHFFFAOYSA-N	454.982	4.060	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)CC2)cc1	23437468	CAHVRFVAGAJEGD-SANMLTNESA-N	487.003	4.417	30	40	JIEB	
CN(Cc1ccc2c(c1)OCCO2)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N	23968056	CZYIZXBBASUIMB-UHFFFAOYSA-N	458.543	4.052	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102879518	IXSTYQUZLWWDEK-GHNGSUTGSA-N	451.460	4.076	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	408616276	FRQGULIKAUQNSD-UHFFFAOYSA-N	496.585	4.411	30	40	JIEB	
CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C)cc1	408913323	PZBVCDBOMLDCPW-RZAYUANNSA-N	453.564	4.270	30	40	JIEB	
CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1OC	409012596	QSWGXRNOEPMVIE-QQXSKIMKSA-N	478.574	4.432	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2Cl)c([N+](=O)[O-])c1	409362926	SOJWCNHZGZEBFZ-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1	409402307	DUJYQHQHNHXCMS-BSWISCRUSA-N	488.500	4.050	30	40	JIEB	
CCCCCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	1707004	JTXINPQUXSKUPF-UEJNOHRBSA-N	458.595	4.121	30	40	JIEB	
COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1	8872707	FUFHPBWKXGKSCG-ZMOGYAJESA-N	488.464	4.133	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1	9046396	WPMMAAHMPKKIHA-NRFANRHFSA-N	451.548	4.402	30	40	JIEB	
C=CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1nc2c(s1)CCCC2	9114520	UUUUQWCTDLEKHY-KRWDZBQOSA-N	459.637	4.418	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C	9339622	CTUJEUJGQCIPNL-QFIPXVFZSA-N	477.492	4.121	30	40	JIEB	
CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9470915	XUYRNTSASYGGET-XMMPIXPASA-N	481.545	4.252	30	40	JIEB	
C=CCOc1ccccc1CN(C(=O)c1ccccc1S(C)(=O)=O)c1ccc2c(c1)OCCO2	12568849	IQTGAMLPSHCLOG-UHFFFAOYSA-N	479.554	4.273	30	40	JIEB	
Cc1ccc2nc(NCc3ccco3)c(/C=N/Nc3ccc(Br)cc3)c(=O)n2c1	13591103	FMGJYJQIUPQQOM-WYMPLXKRSA-N	452.312	4.417	30	40	JIEB	
COc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)NC2CCCCC2)cc1OC	15134550	LVACLCXUCAFZML-ZFJBLLOBSA-N	466.629	4.210	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(O)cc2)cc1	16729738	MSZOKDSEMBLQAR-LJQANCHMSA-N	464.499	4.151	30	40	JIEB	
C=CCSc1nnc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)s1	18166987	PDZNLHKFXKTXEK-GZTJUZNOSA-N	478.555	4.181	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc(OC)c2)nc1C	102803947	RDSHXHVJXLZBSD-GHNGSUTGSA-N	482.489	4.012	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c1	102920842	HTIJANCODJYZEX-MEFGMAGPSA-N	460.511	4.372	30	40	JIEB	
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1	222866123	FRCCAFFHYQDLAJ-UHFFFAOYSA-N	459.571	4.292	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OC(C)C	408929764	NRXUZUQZIMAZGF-DJGRXSLVSA-N	460.337	4.009	30	40	JIEB	
C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C)C1=O	409138808	IHTLSOMIKCIEBP-BKUYFWCQSA-N	450.520	4.272	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O	409278170	CZVXDOZIOIHOAH-ZDUSSCGKSA-N	488.338	4.025	30	40	JIEB	
C#CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OCC	1531340850	PULMTCPHVYIQIL-MFKUBSTISA-N	468.351	4.404	30	40	JIEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1	2251913	BYKRXKCKRRJFDB-FJEPWZHXSA-N	468.492	4.127	30	40	JIEB	
Cn1c(-c2c(N)n(Cc3ccc(C(F)(F)F)cc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	9156354	FTLMVQWOFAXZDB-UHFFFAOYSA-N	472.434	4.378	30	40	JIEB	
N#Cc1nc(COc2cccc(Br)c2)oc1N1CCN(c2ccc(F)cc2)CC1	9410220	SPGUCMLWZYLDBG-UHFFFAOYSA-N	457.303	4.353	30	40	JIEB	
COc1ccc(-c2nc(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)[nH]c(=O)c2C#N)cc1	9534786	KODJQHGBXOUYQW-UHFFFAOYSA-N	476.480	4.273	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505066	GANSGQSINKLZQJ-CFCAOHIFSA-N	488.940	4.203	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1	38191031	GDELURXDWOVYLW-JVWAILMASA-N	490.537	4.438	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1cccc(F)c1	100263422	QBYUODIUPGTILK-CYNURGJPSA-N	483.306	4.020	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974033	ZVWIWSZWJBYDCW-WGGXDPCSSA-N	469.407	4.358	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)c(C)c1	102438605	OGNBIQFFDQFXLB-ZHHPLPSFSA-N	474.513	4.038	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102856570	BQEPEPOZZURNRY-SBXHHDGASA-N	487.512	4.159	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102872125	YWABCPCIKAKSQJ-SBXHHDGASA-N	459.546	4.492	30	40	JIEB	
N#CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1	226090003	WYHRWMOJOPGYNQ-UHFFFAOYSA-N	451.935	4.410	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(Cl)cc1Cl	408533739	KPOCUOIQNAPHAV-GFCCVEGCSA-N	455.095	4.357	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1	408549160	QCUOTHFRXZRADZ-UDWIEESQSA-N	484.936	4.112	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(Br)cc1	408587404	FRKFKSNNVFHTIU-KEWMMQSOSA-N	452.352	4.388	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1	409129464	GGRXAEAOMHLDBW-JOCHJYFZSA-N	467.493	4.268	30	40	JIEB	
Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc([N+](=O)[O-])cc2)NCCc2c[nH]c3ccccc23)n1	8770981	BMEOGNYYLVWAEE-UHFFFAOYSA-N	472.509	4.315	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1	9177500	SXJPGLAXIMANKI-HSZRJFAPSA-N	461.493	4.256	30	40	JIEB	
C=CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)nc1C	11907881	QJZOKMKGWFNQSK-UHFFFAOYSA-N	467.576	4.338	30	40	JIEB	
C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(c5ncccc5C#N)CC4)c23)C1	12569433	VSCGUVBZANQZBQ-QGZVFWFLSA-N	467.602	4.471	30	40	JIEB	
CCOc1ccc(CN(CC)CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)cc1OC	13006948	BEEKSDKXYVZCKO-NRFANRHFSA-N	468.598	4.024	30	40	JIEB	
N/C(=N\c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	18115828	ABGUKDNBKWPYTC-CQSZACIVSA-N	483.185	4.223	30	40	JIEB	
C=CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20196473	LSTBPMUFXGIBTD-YDZHTSKRSA-N	482.318	4.006	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1	35076067	QHARDOZPJWADNW-UHFFFAOYSA-N	452.507	4.365	30	40	JIEB	
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N(C)C)cc1	59523105	IIWBSBBHURMRPP-LQNXDWILSA-N	459.572	4.058	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102500509	HFJUMAVISXQKMA-NXLSWJSLSA-N	475.545	4.191	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	102714026	YSAXSDXNUHIQLN-IUKMQXEJSA-N	492.616	4.055	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C	104185381	MYGSWCUHTQULGG-IBOXJLQUSA-N	454.529	4.234	30	40	JIEB	
O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccccc1	104300122	KBMDSGSRUDPRRF-AULJNTNUSA-N	458.499	4.473	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OCC	408764274	WNGVTTXFUZZHEC-STZFKDTASA-N	454.548	4.481	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(F)cc1	409403629	IPHNFIRZWPOFGT-YKTUVVHCSA-N	499.336	4.317	30	40	JIEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12	2358965	CWWQUPZUUSOCEQ-RWPZCVJISA-N	466.526	4.363	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F	13514253	ZVBNXTXGJOEEJZ-HXUWFJFHSA-N	452.454	4.058	30	40	JIEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1Cl	14407405	BBKNEPOTESLTGK-UUKODJQCSA-N	457.873	4.474	30	40	JIEB	
C=CCN(C(=O)CN(C)CC(=O)NC(C)C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	15519945	VSAHBBLIYIWDRP-UHFFFAOYSA-N	455.411	4.092	30	40	JIEB	
C=CCn1c(O)c([C@@H](c2ccc(Cl)cc2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c(O)nc1=S	17194693	UKBXMBXMXSOICH-ZDUSSCGKSA-N	490.994	4.154	30	40	JIEB	
C=CCSc1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O	20051664	NVZUYDFCGAJCHF-OAQYLSRUSA-N	474.380	4.133	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20149714	KWPNMLYAIHQPLM-RUZDIDTESA-N	490.556	4.132	30	40	JIEB	
O=C(O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCCc3ccccc3)C2=O)cc1	22022759	HTDKHLIONQHXHM-JOCHJYFZSA-N	473.554	4.270	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102368685	VFCMBHLHUYUSRZ-NXLSWJSLSA-N	459.546	4.491	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccco2)nc1C	102725251	KWMNEXDYEZHBFI-GROYHEBESA-N	452.488	4.156	30	40	JIEB	
CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671268	NMIDOKNBFBWFPQ-MZKRTTBSSA-N	463.983	4.305	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	408629597	DZSLFZJNIXQPFA-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)c1	408702441	CPXHSJNYNXKIMH-QFIPXVFZSA-N	484.505	4.005	30	40	JIEB	
CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O	409162875	IXRNNUPELXGZRF-BYCOAOMCSA-N	485.993	4.445	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1	8415746	MDNDEDVMBYDYLX-SDUSCBPUSA-N	489.568	4.409	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	8430219	HZGJZOSCLUNEGL-GOSISDBHSA-N	450.329	4.084	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1Cl	9122112	XEFAJPYWBSJKOR-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	9375217	WQWPTEUCFQTTSA-XMMPIXPASA-N	487.512	4.315	30	40	JIEB	
S=C(c1c(/N=C(/c2ccccc2)N2CCOCC2)sc2c1CCCC2)N1CCOCC1	15239963	YTUYPBNKXXHEDE-LVWGJNHUSA-N	455.649	4.045	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccncc1	16683091	YMXLKTAIEZEULJ-UHFFFAOYSA-N	483.619	4.374	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC	20308026	YJUNFEUSIBEDEV-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
CCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C(/C)c4ccccn4)n3)cc2s1	20608385	PBNCSRBRDAJFGD-ROTLSHHCSA-N	484.636	4.488	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)sc2c1CCCCC2	20865693	PIVRFERUQJDTMR-GOSISDBHSA-N	454.548	4.242	30	40	JIEB	
CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)s1	59247384	ZPABZGTUJDBGFY-UHFFFAOYSA-N	463.621	4.399	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	59485558	INPMONBEAXDEKQ-UWWHAPNTSA-N	498.664	4.302	30	40	JIEB	
COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(OC)cc2OC)cc1	102622488	AVLAGYQFVAODRC-AYWGPLOBSA-N	490.468	4.247	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC	408811456	RBESDPDENNJCCC-XNTDXEJSSA-N	459.285	4.071	30	40	JIEB	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408821251	FIHDTWOQDZTFTK-SJJVXOANSA-N	497.620	4.247	30	40	JIEB	
C#CCOc1cc(OC)ccc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O	408866543	HZMVMAZHIFNUPA-UHFFFAOYSA-N	452.466	4.291	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O	409041147	IPPWUYYKQAYGRF-WOJGMQOQSA-N	472.316	4.396	30	40	JIEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC#N	409049623	ZIGBNSZHWRDFNT-OUBWWKSTSA-N	452.124	4.074	30	40	JIEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	409080515	IIDHJOUKYRVTEP-LRKDNRBYSA-N	489.325	4.086	30	40	JIEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O	409276350	QAANFTIWEXXBLC-UHFFFAOYSA-N	484.350	4.266	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1	409348936	QVEAXDUQHVAYEY-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
COc1cc(CNC(=O)Nc2ccc(Oc3cccc(C#N)c3)cc2)ccc1OCC(=O)N(C)C	609433725	DERKTPYCXYNWLG-UHFFFAOYSA-N	474.517	4.148	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(Cl)c1	1531339336	IOEHXHDYYHNTOB-ZFILKEQLSA-N	492.757	4.499	30	40	JIEB	
O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)cc(Br)c1O)CCCC3	2207649	PVOHQQFCDRBPNB-QPSGOUHRSA-N	483.185	4.450	30	40	JIEB	
N#C/C(C(=O)c1ccccc1)=c1/s/c(=C/c2cccc(Cl)c2)c(=O)n1-c1ccc(F)cc1	9630395	NKTBYTFCBQOZIU-HVXMNXMMSA-N	460.917	4.077	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)c2C#N)C1	9662008	GLZCXSGVABWIQL-ZDUSSCGKSA-N	464.012	4.435	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C	17196552	DEUHXUXYHCLZCM-XMMPIXPASA-N	466.578	4.410	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(O)c1	20309675	FVQSFLMBJSNVII-HXUWFJFHSA-N	479.360	4.238	30	40	JIEB	
COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(Cc2ccc(C#N)cc2)CC1	22797325	UPHJZXNUGGSZCO-MHZLTWQESA-N	454.574	4.373	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1OC	30902168	WBARDJGHYQHNDU-MYYYXRDXSA-N	464.547	4.042	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl	100387444	ORYFZRPEIWTRLT-QJOKRHLUSA-N	462.933	4.315	30	40	JIEB	
N=C(N/N=C/c1ccnc2ccccc12)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	100501185	JTJFQQCFFAYSEE-IBNQTYSGSA-N	472.357	4.465	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)cc1	101288065	JVXQQVDCYNMBHR-NXLSWJSLSA-N	456.498	4.277	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1	2072155	CYFPYXHVXDQVEN-AFMDSPMNSA-N	495.547	4.394	30	40	JIEB	
COc1ccccc1CN1C(=O)[C@@](NC(=O)c2ccco2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2405740	CXVKPOKZMPDMLB-HSZRJFAPSA-N	476.451	4.005	30	40	JIEB	
Cn1c([C@@H](C#N)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21	3450769	SESOWESCYUVAJE-NRFANRHFSA-N	492.988	4.294	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	4764731	OJCJFXYMQCHQGH-XFEVJDRUSA-N	467.562	4.184	30	40	JIEB	
Cc1c(C)n(-c2ccc(Br)cn2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	9419917	ZDSKCOJUSDDYGN-NSKAYECMSA-N	476.338	4.393	30	40	JIEB	
COc1ccc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2=C(CC(C)(C)CC2=O)N3)cc1OC	9731785	IWSNOMUYHLQJNH-HSZRJFAPSA-N	474.517	4.349	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)cc1	9900573	GGVUSZSVRIRSLJ-QHCPKHFHSA-N	483.590	4.065	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1O	12529664	KCRXXMZBSPTAHF-WSDLNYQXSA-N	476.898	4.209	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	12757622	RMHZGYIVIHBPAL-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
C[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NCc1ccccc1Cl	12779122	KEGWSETULRBWFJ-CQSZACIVSA-N	465.966	4.238	30	40	JIEB	
Cc1nn(-c2ccccc2)c(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C#N	18527617	BSCYYPVOBPQBFN-LJQANCHMSA-N	457.559	4.234	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20229998	BJBLHRJTEQJXLW-OAQYLSRUSA-N	487.394	4.376	30	40	JIEB	
C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)NCCN3CCOCC3)c2c1	22699066	DUNDOCZDEYPWHN-UHFFFAOYSA-N	450.535	4.125	30	40	JIEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1	37223941	WRNJHSXRDSYLPA-JWNTYJGQSA-N	465.571	4.462	30	40	JIEB	
N#Cc1ccc(OC(=O)[C@@]23CCCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1	58405962	QEYJREICUIYMEC-HHHXNRCGSA-N	451.482	4.033	30	40	JIEB	
CCCCCCCNC(=O)c1c(O)[nH]c2c(Br)cc(Br)cc2c1=O	97956714	RYNTWMQCUFLILU-UHFFFAOYSA-N	460.166	4.459	30	40	JIEB	
CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC	101015013	TYYWTQGBJIBNAM-GUTWODCUSA-N	481.636	4.470	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1	102528767	NBZNAZCVYQBSDD-IIHDFJPDSA-N	455.510	4.380	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1OC	102675012	ZCGAMLBESWIQRN-IWUDECAASA-N	478.526	4.110	30	40	JIEB	
O=C(Nc1ccc(NC(=O)/C(O)=C\C(=O)c2ccccc2)cc1)/C(O)=C/C(=O)c1ccccc1	102897296	DSEIBMLYDNKZTL-REPVBDINSA-N	456.454	4.213	30	40	JIEB	
CCN(CC)CCNC(=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	118922107	UJVCRILIBAXCML-VMWOBZBWSA-N	459.675	4.141	30	40	JIEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1	197695166	GZJSKMPYXLUATL-QWYUUOJISA-N	474.585	4.331	30	40	JIEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Br)o1)[C@H]1C=C[C@H]2C12CC2	408977705	XFEXMJRIILJBCM-MRCRVKHKSA-N	482.290	4.148	30	40	JIEB	
COCc1cc(C)nc(SCC(=O)Nc2c(C)cc(I)cc2C)c1C#N	409183156	ROXAOWDEYFTIMI-UHFFFAOYSA-N	481.359	4.360	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1	4764541	SQXGPCUEEPWHLF-AECOYVPUSA-N	467.562	4.184	30	40	JIEB	
CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1	8818483	MWINORZGVXDUJX-JVWAILMASA-N	471.542	4.280	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cc(OC)ccc1OC	8836912	NGHHEXAUKXHUHQ-NXLSWJSLSA-N	478.545	4.214	30	40	JIEB	
CN(C(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)c1ccccc1	9702924	XHQZNKCTWIYMPK-UHFFFAOYSA-N	459.477	4.206	30	40	JIEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O)Nc1ccccc1	17719964	IBVOHOWGGFKBEP-KHUIZHDGSA-N	465.556	4.036	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C	19928725	KVEOYIUSCDJSFF-QHCPKHFHSA-N	454.542	4.453	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918628	IMDXPIWXMDFASW-ARRRLRODSA-N	451.611	4.394	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl	239173804	ORYFZRPEIWTRLT-LSVLEPRQSA-N	462.933	4.315	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	408596289	RBMYKUZXEDHFCW-JOCHJYFZSA-N	497.596	4.470	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1ccc(F)cc1	409352586	ZYJMLXSJIWZZAZ-UHFFFAOYSA-N	468.282	4.465	30	40	JIEB	
O=C(O)c1cccc(COc2ccc3ccccc3c2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409409107	SRQLYQNGZVYQKZ-QXVOXHNYSA-N	466.493	4.258	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccccc1	1244642	NOPDYPMIGXJLKN-WMUNDEBQSA-N	463.378	4.296	30	40	JIEB	
CCN(CC)C(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	3169360	GWXGLFADEFIKRP-INIZCTEOSA-N	466.300	4.302	30	40	JIEB	
CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1	15881885	RGKDHLHGNVLZED-UHFFFAOYSA-N	493.545	4.114	30	40	JIEB	
N#Cc1c(NC(=O)CCN2CCN(Cc3nc4ccccc4s3)CC2)sc2c1CCCC2	22801397	SDWBRRLICYJOSG-UHFFFAOYSA-N	465.648	4.255	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl)c1ccccc1	32634903	QCQXLKCVUVOHMH-LKRFJQRBSA-N	474.913	4.274	30	40	JIEB	
CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1	100822356	DSJZJCPPLWCVAK-PLRJNAJWSA-N	466.540	4.295	30	40	JIEB	
C=CCN(C(=S)Nc1ccc(N(C)C)cc1)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O	101211483	ZNMYNZVFBWEAFF-QHCPKHFHSA-N	480.634	4.448	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC	102497677	OBSCDSMUWGWNKJ-OTQMSCLFSA-N	495.572	4.266	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1	195530075	XDPZRTZZFOLITE-QBRBXANFSA-N	463.571	4.371	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533370	JDITZWADFKGZGB-WQAPDNTRSA-N	484.637	4.057	30	40	JIEB	biogenic
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC	408568599	IBXXIXUXXDVTSD-QFIPXVFZSA-N	468.535	4.105	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC	408568717	ILDBIDZBDPSFIW-FQEVSTJZSA-N	458.927	4.360	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC	408806296	AZKOCAOWTSPBND-UKTHLTGXSA-N	491.725	4.342	30	40	JIEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O	408821285	FPZFXZKGRIOMES-JJIBRWJFSA-N	466.493	4.252	30	40	JIEB	
COC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC	409096193	CSQDVMBXJODOMQ-LIMNOBDPSA-N	461.780	4.273	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409341642	DRVZOWFTGRLMMR-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)NCCc1ccccc1	409361810	FCPCJGKMQLFJMC-UHFFFAOYSA-N	466.607	4.201	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC)c1	1531285244	IUKZRABFCUWGJS-HZZGJGATSA-N	472.339	4.107	30	40	JIEB	
C=CCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1OC	1827142	XLQIXHDQXAGXJR-UHFFFAOYSA-N	450.301	4.277	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	8740763	JGJKETOYFGQWDG-XMMPIXPASA-N	482.577	4.026	30	40	JIEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)n1	8825819	PGOKZZMTWJGRPJ-SFHVURJKSA-N	464.547	4.317	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)c1	8845226	USXDKRVORDCZNT-NRFANRHFSA-N	478.526	4.486	30	40	JIEB	
CCSc1nnc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)s1	9111424	ABYRPDGLWXZRRI-UHFFFAOYSA-N	473.605	4.332	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1cccs1	9232637	PHIAEIKTXGVZRX-IBGZPJMESA-N	481.401	4.356	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]31)CC2	12660785	ZFZHYNHHVLSRHQ-WMFHKMHDSA-N	455.595	4.148	30	40	JIEB	biogenic
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20193405	REZVSQGTWUBDLO-JOCHJYFZSA-N	454.954	4.435	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102374169	NZVRFQGSWXUTKL-SBXHHDGASA-N	499.007	4.271	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1	102498942	AXSDJLNBQQGXBS-ONDFOOFZSA-N	478.589	4.172	30	40	JIEB	
COCNC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	104110277	ZQEYVRAZVGZSPF-UHFFFAOYSA-N	486.175	4.264	30	40	JIEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@H](C)C(=O)O	108227306	WCFJCDWCDZAMPA-JMXMMYHMSA-N	461.942	4.058	30	40	JIEB	biogenic,in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)O)c(Cl)c1	408792735	CFPXPJKIZJPDOZ-SFHVURJKSA-N	474.296	4.198	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N/c1ccc(N2CCOCC2)cc1	408928474	BSXBINLMQMCCIA-XMFNYGHISA-N	474.380	4.225	30	40	JIEB	
CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409296089	HATGWMSHUVSRDP-UHFFFAOYSA-N	459.300	4.472	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c([N+](=O)[O-])c1	409333083	IIFBKAPPMZPUMV-LBPRGKRZSA-N	489.326	4.480	30	40	JIEB	
CCCOc1c(I)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OC	409379303	VXVYCUJLUHSFHM-UUYOSTAYSA-N	482.318	4.386	30	40	JIEB	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	707732	ZZEZHVSLQDKSLI-RUZDIDTESA-N	463.530	4.424	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C#N)cc2)c1	5941348	PRLHBNHGLBQEOS-UHFFFAOYSA-N	471.922	4.039	30	40	JIEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1ccc(Br)cc1	6157595	LGYWQQPZEVMZSM-FXGXAGHBSA-N	485.812	4.018	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9243944	DFIJXXQPMFQKBC-CZNAVJSXSA-N	492.616	4.038	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	9313126	LMWDVAPFJMHALB-AREMUKBSSA-N	486.568	4.420	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9357439	MTQXZMYIKOZBIT-QHCPKHFHSA-N	499.560	4.116	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@@H]3c3cccs3)CC2)cc1	14128605	OLPCBZHLWPFPCU-HSZRJFAPSA-N	497.667	4.256	30	40	JIEB	
COC(=O)Cn1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c2ccccc21	15229891	UPYFFDUYPXLQCG-ZDLGFXPLSA-N	470.348	4.468	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)c(OC)c1	20134686	YGPTVZWEBNZFSG-XMMPIXPASA-N	478.545	4.370	30	40	JIEB	
N#Cc1ccc(NC(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1Cl	39481778	TUAPOBJIQZOXHS-JOCHJYFZSA-N	461.905	4.255	30	40	JIEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59485710	JNVAHMSLSQXLSL-BEELRMNKSA-N	472.626	4.148	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	86053412	VPXGMJZAWKVFDS-NRFANRHFSA-N	496.907	4.122	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl	102927977	QOLXRQADTMJSKQ-HOGKFDNTSA-N	456.970	4.421	30	40	JIEB	
CSCC[C@H](NC(=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(=O)O	118918787	ANTSSEGIZVIIFB-DIAYLIOOSA-N	492.682	4.005	30	40	JIEB	
C=CCOc1c(I)cc(/C=N\OCc2cccc([N+](=O)[O-])c2)cc1OC	408590157	GIVXHICBRSSWHR-JAIQZWGSSA-N	468.247	4.324	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O	408807195	KOKXVYWKVWTWBM-MHWRWJLKSA-N	461.699	4.334	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)ccc1OCC#N	409061703	GHXQAHIYRFVBRT-UHCYRAGWSA-N	451.504	4.310	30	40	JIEB	
C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC	409073418	MXKMKCYMOACRIP-UHFFFAOYSA-N	489.568	4.324	30	40	JIEB	
CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O	409277265	AJXDUPIUOVODTO-UHFFFAOYSA-N	482.968	4.243	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1	409313535	CHAVOYXHCFLUCA-AWEZNQCLSA-N	472.339	4.236	30	40	JIEB	
C#CCOc1c(OC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC	409314831	SQPNSWHXVFMDAN-UHFFFAOYSA-N	498.377	4.413	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C	409352819	DXGZXDGPSWVKDN-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409361124	QEQNAUSGGPCPGF-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(F)c([N+](=O)[O-])c3)C[C@H]1C)C2=O	524730006	QZMGMUCNBLRWTA-STFLBKPXSA-N	476.844	4.323	30	40	JIEB	biogenic
CCOC(=O)COc1ccccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O	1531277912	FKGWEMNHQSQTRN-SQAVSUBZSA-N	486.366	4.497	30	40	JIEB	
Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1CCN(C)C	3298362	CUYJPXXIJLVBJO-TZZGGZJJSA-N	452.624	4.442	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)n(Cc2ccc(F)cc2)c1C	9465863	NQONPRDKHQMTAN-UHFFFAOYSA-N	475.553	4.085	30	40	JIEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Oc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2	9489342	RXFOECQIBHENFM-NRFANRHFSA-N	457.530	4.077	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1C	13451398	GXUIJXWGDDXIFJ-QHCPKHFHSA-N	453.535	4.494	30	40	JIEB	
C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	20466449	PBLLSGPTEALZDV-TWQXSTCQSA-N	465.638	4.175	30	40	JIEB	biogenic,in-vitro
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3C)cc2)[C@H]1c1ccncc1	102488640	IAESIZYQIWVWTB-NPJIAGGLSA-N	472.541	4.427	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccccc2F)nc1C	102726761	FKNHWSJHTDERKP-GROYHEBESA-N	470.453	4.143	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	102799913	LWRCRXSCUHSRLR-GROYHEBESA-N	450.716	4.171	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)ccc1Cl	229796876	YSGBUGGZJUTBAQ-YSHJQFHYSA-N	452.894	4.308	30	40	JIEB	
CCN(CC)CCNC(=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	257173655	UJVCRILIBAXCML-AZRMRLQUSA-N	459.675	4.141	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC	409280934	MOHFMQCNONGJTG-LBPRGKRZSA-N	492.757	4.197	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409348888	PTUNDHSVNDJWEB-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
CC(=O)Oc1ccccc1C(=O)Oc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	1465008	YEGDPXDYCXBGER-OGLMXYFKSA-N	469.497	4.380	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1cc2ccccc2o1	8818133	DQMGQLONIPLFEB-HSZRJFAPSA-N	480.948	4.387	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1	9009194	NRNHNOACIFUTDH-QHCPKHFHSA-N	452.551	4.101	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	9328275	DQRQPRHCDVXWTD-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(CC)cc1	13505766	NRTOKSYONOBRJD-VWLOTQADSA-N	466.582	4.079	30	40	JIEB	
C=CCOC(=O)C1=C(C)N[C@@H]2S/C(=C/c3ccc(OC)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1	27016742	KKRWDYDFFDQBQM-NCBJEWJOSA-N	478.570	4.251	30	40	JIEB	
O=[N+]([O-])c1ccc(NN=C2CCCCCC2)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	59490073	BURHKAPULQNRKR-UHFFFAOYSA-N	485.610	4.223	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1	102803437	LPPNSUKQCUDKMN-MRJHHRETSA-N	496.361	4.166	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(Br)c1	408839799	AKMPDIXGCGWYPR-HXUWFJFHSA-N	498.329	4.044	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OCC(=O)O	409214108	WBIRVHUYMIEQHJ-SOLLGJRRSA-N	485.400	4.400	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1F	409344455	GVTZONNOBSIFQV-UHFFFAOYSA-N	453.857	4.364	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(OC[C@H]4CCCO4)cc3)c2C#N)C1	3368933	PUZFXPPSRJHBCN-CRAIPNDOSA-N	454.548	4.098	30	40	JIEB	
COc1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(N(C)C)n3)o2)c([N+](=O)[O-])c1	6878730	FYJYHCIUFBTHMP-CVKSISIWSA-N	488.508	4.173	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccc(OC)cc2)cc1	9215931	DWZKIAPSNNQIPY-HSZRJFAPSA-N	456.502	4.120	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)o1	9246407	LARJRFNQBGOLOJ-IQGLISFBSA-N	451.519	4.148	30	40	JIEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2cccnc2)cc1	9252817	DMYHXQQIYWJLAQ-HXUWFJFHSA-N	453.502	4.362	30	40	JIEB	
COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1	12421280	NTJGSZLRRNWDLN-MRXNPFEDSA-N	452.536	4.386	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O	12658896	NAEFEKWELWZJIA-XGAXISHBSA-N	485.621	4.286	30	40	JIEB	biogenic
C=CCOc1ccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1	15972801	ULOGYMUBBHBWSC-CUBQBAPOSA-N	484.508	4.350	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	18156990	MKAQNCQFDNJLCO-OAQYLSRUSA-N	451.862	4.483	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	20080155	WVGSHKLJYBKHJR-DEOSSOPVSA-N	495.576	4.468	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20266074	DTWXMQRBWMGLRX-XMMPIXPASA-N	466.578	4.322	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	20436594	DGVCAMBFCCRTIR-RUZDIDTESA-N	496.604	4.356	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1	20440160	YOVNFQVITCAFOE-HSZRJFAPSA-N	452.551	4.100	30	40	JIEB	
COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(Cc2ccc(C#N)cc2)CC1	22797317	UPHJZXNUGGSZCO-HHHXNRCGSA-N	454.574	4.373	30	40	JIEB	
Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	32189113	ZLHPOOFSCIDCMV-UDWIEESQSA-N	461.499	4.382	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@@H](C)c1ccccc1	35376968	BIPJHIAXFIWTOA-SFHVURJKSA-N	452.580	4.330	30	40	JIEB	
C#CCOc1ccc([C@@H](CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	96222807	LPTMFBQHYZMNMQ-LJQANCHMSA-N	486.476	4.284	30	40	JIEB	biogenic
CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1	100233067	JHETUPPLRSPQRC-BUHFOSPRSA-N	458.565	4.109	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	101313807	QTUOXZNIUOPKMF-ONLXDWTESA-N	499.567	4.283	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316607	DSEPIOBYELRKPI-FDYMNBFWSA-N	479.023	4.144	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc(Br)ccc1O	408600249	XJSLRBNRUFBZSU-UHFFFAOYSA-N	471.380	4.281	30	40	JIEB	
CCN(CC)c1nc(=Nc2ccc(C)c(Cl)c2)nc(N/N=C/c2ccc(OC)c([N+](=O)[O-])c2)[nH]1	408731083	IVVSGNNKWKBUKF-ZMOGYAJESA-N	484.948	4.208	30	40	JIEB	
CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Br)cc1	408854613	JGWOQGHAAIWONK-ZVBGSRNCSA-N	487.217	4.356	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC#N	408989710	LPCYEMWDGRHNMN-UYRXBGFRSA-N	494.345	4.309	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1	409297870	XXFKDZKEDXBUHB-OAHLLOKOSA-N	486.366	4.495	30	40	JIEB	
COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc1	1547138111	SOSIAPSNEKANNA-QNDYCBLQSA-N	484.460	4.302	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	1434631	FDFIKHYBJZTUDX-HTAPYJJXSA-N	451.544	4.459	30	40	JIEB	
COc1ccc(/C(=N/OC(=O)c2cccnc2)c2nccc3cc(OC)c(OC)cc23)cc1OC	2137235	UBAKJJZPNPUASP-OLFWJLLRSA-N	473.485	4.274	30	40	JIEB	biogenic
N#Cc1ccc(OCC(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1	3355851	NPZQVAWEPKKKTA-UHFFFAOYSA-N	461.284	4.304	30	40	JIEB	
N#CCCN(C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1	3357214	KYQISAKZEJKZOK-UHFFFAOYSA-N	455.776	4.371	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)OC)c2)c1	3559130	BSIVGLUXXICYHU-UHFFFAOYSA-N	450.516	4.107	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1	8741073	YOZNTCMNAADECN-NRFANRHFSA-N	464.474	4.182	30	40	JIEB	
N#CCCN(C(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccc(F)cc1	8825923	RIOUTUYAXYNCRL-UHFFFAOYSA-N	490.874	4.358	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	9357365	ZFMZFDSFGPCGTQ-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
COc1ccc(-c2csc(C3=C(N)N(c4cccc(I)c4)CC3=O)n2)cc1	9423726	XTIDNZSQRDCZFQ-UHFFFAOYSA-N	489.338	4.140	30	40	JIEB	
CN1/C(=C\C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)C(C)(C)c2ccccc21	9516274	WMFOHCVLYRTBCW-JLPGSUDCSA-N	474.630	4.435	30	40	JIEB	
N#Cc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccccc3)n2-c2ccccc2)cc1	9668986	VZWFWJXWNUHHFQ-UHFFFAOYSA-N	467.554	4.086	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	13845655	QESFGOHZGVBDNQ-UHFFFAOYSA-N	489.941	4.344	30	40	JIEB	
C/N=C1/S/C(=C\c2ccccc2OCc2ccc(I)cc2)C(=O)N1C	18115277	QRMXCBCKPRWYAP-BBNBJWFKSA-N	464.328	4.402	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308969	NIKNHNJRCKSGAA-JOCHJYFZSA-N	470.953	4.140	30	40	JIEB	
Cc1cc(C(=O)CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)c(C)n1C[C@H]1CCCO1	25256591	WPCQEIFEGQHVCH-HXUWFJFHSA-N	489.601	4.360	30	40	JIEB	
Cc1nnc(SCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1-c1ccccc1	32957656	FVGUIEWADHTIDF-HMAPJEAMSA-N	462.575	4.092	30	40	JIEB	
C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1	64985932	AVLDXQTWPMCSMF-RUZDIDTESA-N	478.570	4.463	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102525227	SEXQBEAHGNQDRA-NXLSWJSLSA-N	464.562	4.024	30	40	JIEB	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102896296	UGFIIQNSWGPVGX-JBCNATCCSA-N	452.463	4.390	30	40	JIEB	
COc1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1Cl	165923052	FETQYCYMRSDQJV-DNTJNYDQSA-N	475.666	4.176	30	40	JIEB	
CC(C)(C)C1=NN(C(=O)COc2ccccc2C#N)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	408564214	WETCIGNCNAKEHQ-MRXNPFEDSA-N	469.357	4.093	30	40	JIEB	
COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc(OC)c1OC	408730650	STNLCZPNHNBUKJ-WGOQTCKBSA-N	466.559	4.210	30	40	JIEB	
O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	408762635	PXHWVNMFUVHIOT-CIAFOILYSA-N	451.351	4.076	30	40	JIEB	
CC[C@H](C)Oc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409086208	GKWOGIYFVZEXAG-KKBVUKDESA-N	470.267	4.226	30	40	JIEB	
COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	2399260	HCKAAUNTXFSCEK-RUZDIDTESA-N	486.490	4.412	30	40	JIEB	
CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(I)cc1	6198715	DCXYDGUULOEYPA-HNNXBMFYSA-N	453.663	4.153	30	40	JIEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	8462653	BJYTXMNBXWIOAF-VWLOTQADSA-N	487.556	4.446	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)o1	9246403	LARJRFNQBGOLOJ-BVZFJXPGSA-N	451.519	4.148	30	40	JIEB	
Cc1cccn2cc(COc3ccc(C(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)cc3)nc12	13049423	JWFBEIVPCCJGMN-UHFFFAOYSA-N	465.557	4.051	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc(Cl)cc1	33375078	YGHRFUWDHFYLTE-UHFFFAOYSA-N	458.971	4.357	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C	102697317	DAAFSLBYPUFKGJ-HVESIFNPSA-N	452.488	4.074	30	40	JIEB	
CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	408639170	VUBOYKDYLJQSOG-UHFFFAOYSA-N	497.646	4.449	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	408845861	LURBNTGCTDGUDP-WOJGMQOQSA-N	497.345	4.143	30	40	JIEB	
N#Cc1c(/C=C\c2cccc(Br)c2)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O	409204275	FDYAOHNXJPNLQY-WTKPLQERSA-N	456.683	4.389	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)CC	409359490	ONHBTUVXGLRSEB-ZDUSSCGKSA-N	460.328	4.323	30	40	JIEB	
O=C(Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21)Nc1ccc(Cl)cc1	409359620	PIBNYUQPRVOZSN-UHFFFAOYSA-N	471.904	4.231	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1OC	1531238865	YYOIWGBEHMXGGX-KSXCTLEASA-N	499.409	4.400	30	40	JIEB	
CSCC[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O	3282002	NTWOYZULTFBLNB-FZKQIMNGSA-N	453.589	4.101	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)c(C#N)c1C	6089438	SIHSUEASMSSWGG-UHFFFAOYSA-N	465.560	4.340	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1	9007707	OBNKJWHTMNZDID-FQEVSTJZSA-N	466.515	4.266	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9425106	UVSOALYICDSCME-DEOSSOPVSA-N	486.480	4.187	30	40	JIEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N/c1ccc(OC(F)F)cc1	9441128	UYBVAKVNYNNLIA-IXPCLDGGSA-N	485.459	4.173	30	40	JIEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)cc1	9585805	PFOJAOIIFGNQLR-UHFFFAOYSA-N	461.378	4.313	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1OC	12348505	RAUUMVTUKMQTQF-HXUWFJFHSA-N	475.545	4.392	30	40	JIEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O	14558532	SAMXBYLRDCRTCV-ZPVXUDNESA-N	475.969	4.450	30	40	JIEB	biogenic,in-vitro
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)c(OC)c3)c2c1	15920341	QQKGWDABFGNZRT-DEOSSOPVSA-N	488.496	4.305	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2C2CCCCC2)cc1	16662864	SCXBCSFYCYGAEN-LRJXLTTPSA-N	485.631	4.345	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccoc1C	21237781	YUUQMIZIGDVPMN-UHFFFAOYSA-N	493.511	4.241	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)cc1	32507379	UBUMAKSJZNDDIU-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101287869	ULANRLUWFSQBFO-HOGKFDNTSA-N	457.442	4.181	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294104	UBNOHTNURPJPRQ-NPJIAGGLSA-N	487.556	4.359	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735201	NFUWFYIAGJRJEI-OTQMSCLFSA-N	469.541	4.093	30	40	JIEB	
COC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O	106742151	PSELDCGFUKAFSL-NVMNQCDNSA-N	472.906	4.009	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)c(Cl)c1	408532534	IIFQWJUBYOABQT-GFCCVEGCSA-N	499.546	4.467	30	40	JIEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	408597403	YXMWGIHLPMRWFC-UHFFFAOYSA-N	477.634	4.101	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O	409316517	YRXHYCOCKJIUDW-CYBMUJFWSA-N	458.312	4.018	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)=O	1531326638	QMPPLAGCFSUFPF-LITAXMHPSA-N	487.310	4.388	30	40	JIEB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1C	3363805	FVACNOSVGYFWEE-UHFFFAOYSA-N	491.569	4.208	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1	9178560	AVRLNLHGPZSHPU-NXLSWJSLSA-N	465.594	4.188	30	40	JIEB	
C#CC(CC)(CC)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1	12597487	HFXWAWLVOPCRPT-SFHVURJKSA-N	457.619	4.354	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC	16742171	HSMDAETVDSOQDN-HSZRJFAPSA-N	462.502	4.141	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20266884	NURIUPFTKVYABU-RUZDIDTESA-N	496.604	4.411	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1	20329896	FBELGJLANADHCE-RUZDIDTESA-N	478.589	4.330	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)n(Cc2ccccc2)c1C	22793623	KSDRKZFPJARMOC-NTEUORMPSA-N	467.617	4.294	30	40	JIEB	
COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)ccc1OCc1c(C)noc1C	23908497	IZCSNOGPPUBWKL-PKNBQFBNSA-N	486.572	4.108	30	40	JIEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5)o4)nc3C#N)CC2)cc1	33011548	LJJLTGMXZOAUDI-UHFFFAOYSA-N	484.512	4.356	30	40	JIEB	
C[C@@H]1CC(=O)N=N[C@@H]1c1ccc(NCC(C)(C)NC[C@H](O)COc2cc(Cl)ccc2C#N)cc1	95869716	ICQFGAKVDMAKCK-YOJAFSQSSA-N	484.000	4.491	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1	102485942	BMVDIESKRYXDSY-IUKMQXEJSA-N	473.525	4.348	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C	104183114	IWUXMEQBVBAPAL-IDTYTIONSA-N	458.492	4.065	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1cccc(Br)c1	408592608	ZTLULUYDRWKIDO-KJECIWMJSA-N	464.363	4.244	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1	409093426	YZRPQPFBNIDJKG-ATVHPVEESA-N	456.476	4.203	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC	1531256521	IIURHHSREGDWHY-WSDLNYQXSA-N	459.300	4.301	30	40	JIEB	
CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Br)c3)S2)cc1	8780963	WDVONNNXKDNYMC-YVLHZVERSA-N	461.337	4.367	30	40	JIEB	
COc1ccc2c(c1)/C(=C1\N=C(c3ccco3)OC1=O)C=C(c1ccc(OCC#N)c(OC)c1)O2	9133990	VGZZKZQIHYKMMQ-MOHJPFBDSA-N	470.437	4.347	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9301905	WEHLYLFZECJVRW-AYWGPLOBSA-N	452.526	4.154	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccc(OC)cc1	9302471	MMMZNDPQJTXHQA-UHFFFAOYSA-N	467.576	4.489	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9312714	GMERRSOUJWYNHS-SSOJOUAXSA-N	495.572	4.422	30	40	JIEB	
C=CCn1c(=O)c(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(C(F)(F)F)ccc21	9410925	KEVXEINBZWBRNT-UHFFFAOYSA-N	488.485	4.022	30	40	JIEB	
C/C(=N\n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1)c1ccc(C#N)cc1	9540069	WZYFJYOEYNUYKO-AYMFZTEPSA-N	466.526	4.319	30	40	JIEB	
C/C(=N/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1	13139156	RRRKVTHSOSUUBI-BWAHOGKJSA-N	495.561	4.068	30	40	JIEB	
C[C@@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c(C#N)c2C1	17994064	KYAPQDAXDZQHOT-KCCLLPNUSA-N	457.555	4.308	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20227658	DJTSEYJLEWAPQN-XMMPIXPASA-N	499.007	4.429	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2ccco2)nc2ccccc12	35982453	AZQHKULVKXKJLP-UHFFFAOYSA-N	460.515	4.218	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1Cl	95006831	AIFVJXLOYNZPRH-OAQYLSRUSA-N	469.900	4.353	30	40	JIEB	
O=C(Nc1ccc(NC(=O)/C(O)=C/C(=O)c2ccccc2)cc1)/C(O)=C/C(=O)c1ccccc1	100563503	DSEIBMLYDNKZTL-MPKYGIEOSA-N	456.454	4.213	30	40	JIEB	
COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)[nH]c(=O)c1C#N	107994857	HMAOSDXJUYCYJZ-ZZXKWVIFSA-N	456.798	4.293	30	40	JIEB	
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	197816628	FRMQRRQGHXSZRB-IWIPYMOSSA-N	498.560	4.471	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1O	408855729	GWNYSDDWQWATBX-UKTHLTGXSA-N	463.342	4.267	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409328626	ZCFXXLZAAUHQSK-OAQYLSRUSA-N	455.628	4.132	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9271684	HUDIIXCIGJNKDG-MOBKVPTQSA-N	493.516	4.113	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O	9721122	XJUMSZSDQQGLML-QGOAFFKASA-N	471.531	4.265	30	40	JIEB	
N#Cc1ccc(CSc2nnc(NC(=O)Cc3csc(-c4ccccn4)n3)s2)cc1	14634689	KMFFYIXKJLFWPH-UHFFFAOYSA-N	450.574	4.402	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1	23935074	PXDLJMNVVBKJIT-HXUWFJFHSA-N	495.624	4.007	30	40	JIEB	
Cc1cc(C)c(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c(C)c1	27228858	ZVLXIZULGQGFNZ-HXUWFJFHSA-N	464.587	4.188	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	34763518	FVASPFPGLOAGEQ-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
C[C@@H]1CCCCN1c1nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc(Nc2ccccc2F)n1	59639371	SRTPWXCTVZNTQP-KWRYHKOTSA-N	494.487	4.216	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	102368996	HLMJYCKFFOTLMY-JBCNATCCSA-N	463.446	4.305	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408737542	CYZNAQLKFKJRRJ-UFFVCSGVSA-N	454.355	4.053	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br	408770807	ABZQBNOBTBKGFL-OQLLNIDSSA-N	473.710	4.089	30	40	JIEB	
COC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl	408795782	MONFGSRMSYWSJN-KRWCNVTBSA-N	495.340	4.477	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc(F)c1	409403127	GYDZVACMXDAWCD-SNHGZMDHSA-N	454.885	4.208	30	40	JIEB	
COCc1ccc(CNC(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)cc1	585294595	SEILMUBCVIPPQB-NRFANRHFSA-N	462.579	4.019	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(I)cc3)c2C)C1=O	1147094	ZFKLTLNCSKIPIL-GZTJUZNOSA-N	462.312	4.368	30	40	JIEB	
N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1	3205501	LLPAWMGGUIIDHP-UHFFFAOYSA-N	466.588	4.499	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8838285	SGNFNWIMVAXGCF-NHFXJNLRSA-N	457.914	4.012	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	9124269	WYXBXKJVLINGDA-SFHVURJKSA-N	454.891	4.351	30	40	JIEB	
N#CCn1c(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)nc2ccccc2c1=O	9909579	KMQMCLWDDTUOHP-UHFFFAOYSA-N	477.981	4.047	30	40	JIEB	
NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1	12619670	HAVIMYHCXVOLAW-CVKSISIWSA-N	457.515	4.379	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)o1	20219846	OHLVQHGLLKKREM-OAQYLSRUSA-N	452.507	4.263	30	40	JIEB	
O=C(NCC/N=C(\O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl	97945003	WSHKLAYTBSYQIA-UHFFFAOYSA-N	485.052	4.264	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)cc1	102491705	RAFRZFZIBWSZKH-XJVCEKNMSA-N	462.590	4.472	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	102856875	FHXCECOEYSRUIB-CBLITQMPSA-N	454.954	4.037	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1	104107541	WJSFZOLFFTUEAW-JBCNATCCSA-N	487.394	4.221	30	40	JIEB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226055450	DZUZKKHZRHVJRD-UHFFFAOYSA-N	475.570	4.220	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1	409061059	ZYIXYWXTGSJMDE-QIDHGWARSA-N	468.531	4.339	30	40	JIEB	
COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409290057	JPPBDADILUPDRF-GOSISDBHSA-N	476.577	4.333	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C	409348509	PNOQLRUXROSMRL-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)s1	1052079	LGLJDHWYPWISJD-VXLYETTFSA-N	467.370	4.120	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccncc3)cc2)c1	4041209	WUMPEPHNNCQCPJ-VWLOTQADSA-N	471.557	4.109	30	40	JIEB	
N#Cc1c(NC(=O)CCN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)sc2c1CCCC2	8708381	OQSWLMXFHGJLEI-JOCHJYFZSA-N	478.618	4.107	30	40	JIEB	
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	9059200	HPVUBBCHWWXHQA-WJRZFDRGSA-N	496.589	4.129	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	9191239	FLNWVYVGAJQPPU-DEOSSOPVSA-N	459.473	4.418	30	40	JIEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(Br)c1	12412988	OVVLJPZVPOCQAJ-BXTJHSDWSA-N	474.376	4.304	30	40	JIEB	
CSc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1	12542063	MYWXTSYJNKOSOK-LPYMAVHISA-N	486.531	4.262	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2Br)c([N+](=O)[O-])c1	12619107	UILLLELDHFVPRN-DEDYPNTBSA-N	469.361	4.224	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1OC	13063078	BGKHIFNFGASPFT-AWEZNQCLSA-N	469.523	4.176	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2cccc(OC)c2)cc1	16729732	MKELVQLRIBFUDZ-HXUWFJFHSA-N	478.526	4.454	30	40	JIEB	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154642	ASWADGFAXYRXSJ-WFASDCNBSA-N	456.882	4.357	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2nc(N(CC)CC)sc2c1=O	65320075	TZQAYIRTQGSDNA-UHFFFAOYSA-N	494.042	4.278	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	101072891	YDZPDSDQBFUIEY-IBOXJLQUSA-N	486.303	4.440	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C	102725255	KWMNEXDYEZHBFI-HVESIFNPSA-N	452.488	4.156	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c1	102962419	DTQWQEWEZCFKNS-BCSIRWHNSA-N	497.617	4.460	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc1OCC	409210562	LAEDFMUHZVKPEE-ATVHPVEESA-N	496.379	4.239	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=Nc1ccccc1	409241430	XNMNXAQALVDCEJ-RMSOKJPDSA-N	470.547	4.188	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OC)c1OC	409351346	VUTIUMAIMYXGPJ-HMAPJEAMSA-N	478.570	4.054	30	40	JIEB	
COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O	1081801685	LBMBUCGAXHUJNE-QNDYCBLQSA-N	486.476	4.304	30	40	JIEB	
Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)nc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N	6244440	RGTZPMQQOVPWHT-UHFFFAOYSA-N	467.355	4.234	30	40	JIEB	
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(OC)cc1	6905392	ICKAMKYKOBPPRD-UHFFFAOYSA-N	483.619	4.143	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	8741879	AZWIAQTYHUWYAY-LSQMCENDSA-N	457.353	4.065	30	40	JIEB	
O=C1/C(=C/c2cc3cc(Br)ccc3o2)Oc2c1ccc(O)c2CN1CCOCC1	8990216	XPPAXWUTDVSTOC-JAIQZWGSSA-N	456.292	4.349	30	40	JIEB	
Cc1ccccc1OCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1	9042017	OGJMTCWSLGDCKV-NPJIAGGLSA-N	490.556	4.029	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9177916	SFWFBFLKSOZNIC-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)c1	9186709	BKTVYMWARQLGGR-MOBKVPTQSA-N	454.592	4.467	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	9244241	KKFSRADIVIFKJF-HSZRJFAPSA-N	482.577	4.021	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	9244285	XMFNRYHLMDUIHU-RUZDIDTESA-N	496.579	4.161	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1	9456029	CDVMNLSPJXJYHH-WNSKOXEYSA-N	473.481	4.168	30	40	JIEB	
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)CCC1CCCC1	11592866	DLVOSEUFIRPIRM-SJYXTUQDSA-N	486.649	4.303	30	40	JIEB	
CCN(CC)c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc(Nc2cc(C)ccc2C)n1	14922336	DBMHCYYTPNBDGE-YDZHTSKRSA-N	450.503	4.138	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	20358291	YXAJPLHNWRPQLD-JOCHJYFZSA-N	459.454	4.185	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101317075	VXMDDTOKZYCREY-GVHUYXOVSA-N	477.051	4.309	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102720358	AOUVNNDIXYMHDK-YDJIHCHBSA-N	499.317	4.389	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)c(C)c1	102858143	FRWKQJBTBDWEPH-NXLSWJSLSA-N	466.578	4.253	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C	102876247	RQLPGORKYRXWQR-UVDRRRQGSA-N	495.620	4.305	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1cccc(Br)c1	408592616	ZTLULUYDRWKIDO-ZCMLJCOHSA-N	464.363	4.244	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1Br	408721496	RSFIWKSKZSHDJE-SSDVNMTOSA-N	460.311	4.037	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OC	408911226	MGSSNVCKHUQLLT-DXNZBDRBSA-N	498.557	4.048	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	409243520	RXVVGDLKWQICPO-DEDYPNTBSA-N	451.479	4.214	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(F)cc1	409407618	UXYGUBZKYSAEGT-SNHGZMDHSA-N	499.336	4.317	30	40	JIEB	
COc1ccc(CCn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccco2)cc1	2390430	MDDXNKBGBIBVOA-LQKURTRISA-N	478.512	4.329	30	40	JIEB	
C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O	2990082	VMPHHBPJTVNIHI-WQRHYEAKSA-N	472.316	4.396	30	40	JIEB	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	3332081	REZPFWKDZHSROY-UHFFFAOYSA-N	479.606	4.051	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	8857911	BSNUHDTYDVTJJR-XMMPIXPASA-N	473.529	4.125	30	40	JIEB	
Oc1c(I)cc(I)cc1/C=N/c1ccc2[nH]ncc2c1	8951284	GZLDPCIINCAEAR-UBKPWBPPSA-N	489.054	4.228	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(Cl)cc3)oc12	9339544	NDWXSXIWKIQTBF-JBCNATCCSA-N	468.937	4.468	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(CC)cc1	9672913	NZKVCJDZCQWMLF-LVWPNOBMSA-N	471.619	4.158	30	40	JIEB	
CC(=O)O[C@@H](C(=O)/N=C(/NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1)c1ccccc1	9971339	NXUFLJRGOXPOER-XMMPIXPASA-N	484.560	4.006	30	40	JIEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1	11914232	CRBYNWDVAQBOMH-OAQYLSRUSA-N	469.534	4.480	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccccc1	13843576	NOPDYPMIGXJLKN-MIZVFFBBSA-N	463.378	4.296	30	40	JIEB	
COc1ccc(CCNC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1OC	17206116	IISLBETUTXNTDG-UHFFFAOYSA-O	475.396	4.072	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Br)c2)cc1OC	18199069	RHGLPOAMHDWBAB-LHSJRXKWSA-N	496.365	4.056	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC	34857727	FCCBAOBCYUEGEW-QFIPXVFZSA-N	478.457	4.026	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1	102897207	RQFXHPWRLIHFCN-SBXHHDGASA-N	458.514	4.119	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@H]1c1ccccc1	103077406	TVHFCERYUOADKA-HSALFYBXSA-N	450.878	4.029	30	40	JIEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242687968	VBIPMQKTLQHNCL-YQVWRLOYSA-N	468.756	4.115	30	40	JIEB	
CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408564414	CQUYHNLFZKFOQW-PTJQVGQKSA-N	498.539	4.058	30	40	JIEB	
COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(F)cc1	408934442	ASXKDRRXGHTRGS-VIZOYTHASA-N	467.234	4.334	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC	409301840	BKSURWRITYXSLB-UHFFFAOYSA-N	465.145	4.375	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)O)c1	409303091	LJFYVZJUVHGDJB-AWEZNQCLSA-N	472.339	4.236	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O	409316518	YRXHYCOCKJIUDW-ZDUSSCGKSA-N	458.312	4.018	30	40	JIEB	
Cc1cc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)ccc1I	409405476	HGHKAKZRQIRZEO-SNHGZMDHSA-N	499.352	4.148	30	40	JIEB	
COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc(OC)c1OC	1081802684	WBOWZJRGAZWSEI-DZZWEGAPSA-N	474.465	4.475	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12	1107998	OGFYQJSZONMTGQ-YCIYHOANSA-N	458.311	4.199	30	40	JIEB	biogenic
CC(=O)C1=C(O)[C@]2(C)c3c(O)c(C)c(O)c(C(C)=O)c3O[C@]2(Sc2ccccc2)CC1=O	1768140	LSOAAVNSTUDKDD-ZEQRLZLVSA-N	454.500	4.121	30	40	JIEB	
CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050083	QVNDSPOKUQUTCW-FQEVSTJZSA-N	469.460	4.301	30	40	JIEB	biogenic
COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1N1CCCCC1	8725808	PSKTYHGUUSLNCA-QGZVFWFLSA-N	462.579	4.257	30	40	JIEB	
C=CCN(CC(=O)c1cc(C)n(Cc2cccs2)c1C)S(=O)(=O)c1ccc(NC(C)=O)cc1	9053157	MJOMTBKHEGKOGR-UHFFFAOYSA-N	485.631	4.233	30	40	JIEB	
CCOC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CCN(C)C2	9299935	MJUCADPLJDBFPJ-ZVBGSRNCSA-N	453.358	4.140	30	40	JIEB	
CSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-]	9464141	ANAWTAJKXVECKF-UHFFFAOYSA-N	481.530	4.047	30	40	JIEB	
CCCCCCCCCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	11026142	IYMJCGQNUFWFDF-UHFFFAOYSA-N	487.582	4.057	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(Br)cc3)c2c1	15920411	KXQYWGSNUJLVOD-NRFANRHFSA-N	469.335	4.466	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	16734447	XYLIHCXFTRCBRO-XMMPIXPASA-N	484.508	4.212	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639437	UTYKKULYZKLPMB-QDVZPWOHSA-N	454.923	4.006	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC	32984515	LFOUTMVJCNGFFX-UHFFFAOYSA-N	464.474	4.364	30	40	JIEB	
CN/C(=N\c1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O	100090247	OVKYSVYSRYYCNU-KRWDZBQOSA-N	451.470	4.474	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	409015035	RAJJQOGXPMAPMM-YACCPEJUSA-N	468.535	4.064	30	40	JIEB	
C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42	524730703	SZLKSWITONCZAA-DKZSVPPBSA-O	496.587	4.259	30	40	JIEB	biogenic
C#CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531309892	KYBSYULSFDZDQL-FIKYGGOLSA-N	483.322	4.475	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	2276040	STOSDBOZZICEBA-OAQYLSRUSA-N	461.514	4.144	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	4787089	LGOWIXGICOFMTP-UPNLOYSTSA-N	482.533	4.084	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N2CCC[C@@H]2c2cccs2)cc1	9349392	WKPRNZDEHOCDJC-HXUWFJFHSA-N	451.573	4.076	30	40	JIEB	
Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)COc1ccc(C#N)cc1	9580525	BBTXKPFEFIXXMD-UHFFFAOYSA-N	455.923	4.338	30	40	JIEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCc5ccccc5C4)o3)cc2)CC1	12421246	JTPGMQAVOYYJSX-UHFFFAOYSA-N	462.575	4.197	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc2c(c1)OCO2	12601013	MMWBHVAPZISBAL-SSDVNMTOSA-N	474.882	4.224	30	40	JIEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C)=C1Nc2ccccc2N1	12803269	IVLFHYBBVWKFJX-UHFFFAOYSA-N	481.553	4.324	30	40	JIEB	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)n2nc(N3CCOCC3)c(C#N)c2N1	13112504	XAMSHPCDICUPKR-JOCHJYFZSA-N	474.952	4.172	30	40	JIEB	
C=CCn1c(SCC(=O)N(Cc2ccccc2F)C2CC2)nnc1[C@@H]1COc2ccccc2O1	14249608	JQBRRMGNUYOJHC-QFIPXVFZSA-N	480.565	4.399	30	40	JIEB	
Cc1nn(C)c(Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1	25043099	HVXPRZRBHRTODM-UFFVCSGVSA-N	483.337	4.190	30	40	JIEB	
C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	27548483	KHYQNQSLEXOZQW-FCYPAOMHSA-N	497.620	4.247	30	40	JIEB	
C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@@](=O)CC(=O)Nc1ccc(Br)cc1	35683095	GPYQVPJUAAODMQ-GDLZYMKVSA-N	493.814	4.217	30	40	JIEB	
CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(-c2ccccc2C#N)cc1	40039971	QGVHBRJKWBNUDI-XMMPIXPASA-N	473.554	4.032	30	40	JIEB	
CCCC[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O	98002548	YFEGUQOKOKPXEC-YFKPBYRVSA-N	477.217	4.485	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1Cl	222739370	UZRRFMKATSVUJU-UHFFFAOYSA-N	455.923	4.338	30	40	JIEB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1	226055925	BXHRPHFYYCZIRE-UHFFFAOYSA-N	479.558	4.278	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)O)c2ccccc12	409305117	LXIGUDCLFLPPFL-CYBMUJFWSA-N	467.323	4.204	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC#N	409362316	UVDBJENLMIUQIY-BKUYFWCQSA-N	465.531	4.280	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409364778	LQIUTKRJFBEPNQ-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC)c([N+](=O)[O-])c1	1531319136	BMKVUGUJDXOYBK-FSJBWODESA-N	489.326	4.309	30	40	JIEB	
CN=C(NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)NC)cc3)cc2Cl)cc1	1691352	KUTPCAUJGMBRCV-UHFFFAOYSA-N	490.995	4.036	30	40	JIEB	
C=CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl	2631843	FTFOYEZJJVYKRW-UHFFFAOYSA-N	492.903	4.191	30	40	JIEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1	3378720	ZTSUSCGPSCNZAU-UHFFFAOYSA-N	484.961	4.380	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)cc21	9171490	DGASEMCHNSECAM-UHFFFAOYSA-N	458.580	4.460	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9419786	YBCNEJUOOKCDIR-ZNTUXAMZSA-N	493.050	4.363	30	40	JIEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)N2CCOCC2)ccc1Cl	9741330	QIFKEJVJXXGXTA-UHFFFAOYSA-N	488.915	4.213	30	40	JIEB	
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NCC(=O)Nc1sc2c(c1C#N)CCC2	12536379	CPYNIPLSNHUYRC-UHFFFAOYSA-N	476.558	4.429	30	40	JIEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(Cc5ccc(OC)c(OC)c5)nc4c32)cc1	13573562	SVXLVFYSSWRLDW-XMMPIXPASA-N	486.528	4.128	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C	16742252	ZGZGILJJRXCNRC-LJQANCHMSA-N	492.484	4.495	30	40	JIEB	
CC1=C[C@@H](CNS(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	30881970	IAEGSGWIOPFALO-VABKMULXSA-N	485.675	4.459	30	40	JIEB	biogenic,in-vitro
C[C@@H]1CC[C@H]2[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	61997615	LSDFDNALGJDQTF-CMKLKCLWSA-N	478.555	4.353	30	40	JIEB	biogenic
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)cc1	101287700	KAWZYNLALQUREL-NPJIAGGLSA-N	486.524	4.286	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310470	RQYXEGHFOLSOEG-LDSXRLKVSA-N	493.050	4.363	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1	101313537	ITSPPATZCRKGRP-SBXHHDGASA-N	456.498	4.277	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102009636	OHUIPELXQNKFEU-RJUQKDBQSA-N	469.578	4.430	30	40	JIEB	
CCCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C)cc1	408913598	QVYUUFHWECTIJK-QPVYCHHJSA-N	453.564	4.272	30	40	JIEB	
N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O	408917832	BTFRRMRKQKHVQA-NFJKTXFASA-N	455.311	4.461	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)S2)cc1	408964356	GIZFCAWQVGDVQS-OVCLIPMQSA-N	453.303	4.357	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O	409076667	BOHSMWMZFZROHU-MOSHPQCFSA-N	485.533	4.371	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3F)cc2)C1=O	409090733	OCDIOZJGWOSDQQ-UYRXBGFRSA-N	455.507	4.362	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409341750	BWRGNHMAZUKGFX-QGZVFWFLSA-N	450.564	4.247	30	40	JIEB	
CN(CCOc1ccccc1)C(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1	585294718	UONBYESNGNBZPZ-IBGZPJMESA-N	476.606	4.136	30	40	JIEB	
C=CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O	1531263372	PZLKKRLKVZSFDW-YDZHTSKRSA-N	471.311	4.467	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]	1531275642	YQOZADMJFFYYFQ-LITAXMHPSA-N	489.326	4.480	30	40	JIEB	
Cc1ccccc1OCc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)o1	2733047	VAGLNBRYRNSQQL-FOKLQQMPSA-N	481.538	4.420	30	40	JIEB	
CC(=O)[C@@H]1[C@@H](c2cccc(I)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12	8427345	DKCVZBLBKCEBFF-NJDAHSKKSA-N	465.294	4.282	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1[C@H]1COc2ccccc2O1	8725812	BQCCQFVSTFMWGP-HRAATJIYSA-N	465.579	4.162	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)nnc1C1CCCCC1	9457570	KNEJLRAROWFWKW-UHFFFAOYSA-N	474.627	4.288	30	40	JIEB	
N#CCn1c(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc2ccccc2c1=O	9587252	IRDKMZQVARGPFZ-UHFFFAOYSA-N	454.515	4.112	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(C(=O)O)ccc2c1=O	13147693	IKURKBLSVWGDHK-LBPRGKRZSA-N	477.464	4.419	30	40	JIEB	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1ccccc1O	100005543	UPTACDOSBAJZAU-QJOMJCCJSA-N	456.325	4.469	30	40	JIEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	409045347	GIEWWMXYPVRNEQ-OQLLNIDSSA-N	494.128	4.434	30	40	JIEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc(Br)cc1	409063342	ACCMSURTJSLISM-UHFFFAOYSA-N	475.335	4.495	30	40	JIEB	
COC(=O)c1cccc(/N=C\c2cc(Br)cc(I)c2O)c1	409097994	PAUBNBQOBSAJMV-LSCVHKIXSA-N	460.065	4.297	30	40	JIEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1	409165013	QYROEXIMWVCMKL-CQSZACIVSA-N	495.885	4.031	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	649170	FJTZMUWOGWHFBM-KBMIEXCESA-N	491.540	4.025	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O	8970372	UKULMCBCIMHWCR-KSEXSDGBSA-N	477.425	4.456	30	40	JIEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccccc1OC(F)F	9127138	INKHGOWLLWSKGI-MDZDMXLPSA-N	458.339	4.141	30	40	JIEB	
Cc1cc(C)n(-c2cc(N3CCN(C4=C(Cl)C(=O)c5ccccc5C4=O)CC3)ccc2[N+](=O)[O-])n1	9273945	FMYUUMLZWNYLSD-UHFFFAOYSA-N	491.935	4.049	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	9283103	PCAHZXZHGFWGRE-UHFFFAOYSA-N	461.274	4.300	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC	9354347	VBRDNCVIKWRMJI-CRICUBBOSA-N	495.572	4.422	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2Br)cc1	9502508	OQDGZOVKSFRCEG-FMIVXFBMSA-N	482.396	4.393	30	40	JIEB	
N#Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2)cc1	9587671	MCTZLIZYPZYMQP-UHFFFAOYSA-N	461.543	4.027	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N=c1s/c(=C/c3cccc(Br)c3)c(=O)n1[C@H]2c1ccccc1	9970861	QPTXXLFOCAOWFC-PZDOZLBDSA-N	493.426	4.367	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)cc2C1=O	13109336	YNPWGRUNSGQLCE-QGZVFWFLSA-N	454.482	4.320	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	14133289	BQNBQORDGOTEDL-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
N#CCc1ccc(OC[C@@H](O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1	14304207	AQVRGDGUMDTQLK-HSZRJFAPSA-N	456.571	4.456	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)CN(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C#N)C1	23861465	QCUIBMGZTSZGOC-CYBMUJFWSA-N	480.512	4.152	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Cl)cc2Cl)C[C@H](C)O1	59522994	VDGVBEDSBCIPRU-VINFRAOFSA-N	487.365	4.146	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	101313826	IBCHXMDDFFYPEC-HUPAGYGUSA-N	490.600	4.338	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102644616	STUCLNZQANABFV-GOBYDPEUSA-N	463.530	4.033	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H](c2cccs2)N(C)C)ccc1O	102707545	NTXKVLXSTGSPLF-MVQGBCMBSA-N	484.599	4.248	30	40	JIEB	
CC1=C(C)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	118936366	HBFRBCZKKTVLPR-GIZJTMQGSA-N	454.607	4.381	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1cccc(C(=O)O)c1	408962621	ILPWBEUXWHIKBU-HOEQWYPASA-N	494.310	4.319	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC	409170756	XQMJPBQLLDFPAS-NDENLUEZSA-N	468.556	4.104	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC	409240717	UZEGYVTVEIRFIN-YBFXNURJSA-N	469.335	4.261	30	40	JIEB	
CCOC(=O)COc1cccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1	409305773	XICOESPIQDYACR-HNNXBMFYSA-N	486.366	4.497	30	40	JIEB	
C#CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409310415	UQSKSEAXLBZPTO-AWEZNQCLSA-N	483.322	4.475	30	40	JIEB	
COc1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1OC	2263820	HMWOMXJFCGLSKD-XODNFHPESA-N	486.557	4.058	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC	2425885	ILHLLVFRUXNPDJ-OAQYLSRUSA-N	483.528	4.371	30	40	JIEB	
O=C(NOC(=O)c1c(F)cccc1F)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	3029423	HEOICHPDIXYNIW-UHFFFAOYSA-N	473.272	4.349	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	12389109	RHLWEISRBKNQDQ-JLCFBVMHSA-N	478.505	4.084	30	40	JIEB	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nnc1[C@H]1CCS(=O)(=O)C1	12824331	SFKOVRHTNZLIHY-IBGZPJMESA-N	484.647	4.057	30	40	JIEB	
COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2c2ccccc2)ccc1OCC#N	13914573	WERHPLNYFCMCTN-QNGOZBTKSA-N	453.454	4.130	30	40	JIEB	
C/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(Cl)cc1	16136556	IXQYWOOGUWRLBH-PDHRUYIUSA-N	479.787	4.443	30	40	JIEB	
N#Cc1ccc(CN2CCN(Cc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)CC2)cc1	22787830	PNCQVSMNZPTLBC-UHFFFAOYSA-N	476.005	4.494	30	40	JIEB	
C=CCn1c(CCN2CCCCC2)nn(CN2CCN(c3cccc(Cl)c3)CC2)c1=S	57985042	MRHZODBEOCLZJP-UHFFFAOYSA-N	461.079	4.062	30	40	JIEB	
OC/C(I)=C\[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	97949870	RNWSPHUZWGYRQE-JBGILVFVSA-N	468.000	4.333	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	102368999	HLMJYCKFFOTLMY-MRJHHRETSA-N	463.446	4.305	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102512321	QTIBPTPGXAACRE-NHFXJNLRSA-N	450.516	4.409	30	40	JIEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCN(CC)CC	102523623	ZVAYRRMZRYGNFD-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1C	102532478	CNLOYBMAHYKVMV-NXLSWJSLSA-N	498.645	4.379	30	40	JIEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	102549777	NHEVPMVVLMAKBN-IUKMQXEJSA-N	494.588	4.010	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)c1	102864175	OZAZVNMCJZZKEV-JBCNATCCSA-N	496.361	4.166	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccccc2)nc1C	102931093	KTROLRMJGKJHCL-GHNGSUTGSA-N	466.490	4.394	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	108184882	OUHRHGGBGGKEOX-DHDCSXOGSA-N	495.713	4.140	30	40	JIEB	
COc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCC#N	110422550	YNYQGOFCIJDAMP-JMIUGGIZSA-N	483.615	4.046	30	40	JIEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	408595030	JYPHKNYDNVOASV-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)cc1	408891409	QEYNISXWBSUIAY-QNGOZBTKSA-N	466.540	4.355	30	40	JIEB	
C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC	409075578	XESHWGBIUKFLLO-UHFFFAOYSA-N	477.557	4.487	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)OC)c1	409304057	PLDMPENPMURZSS-OAHLLOKOSA-N	486.366	4.324	30	40	JIEB	
C#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409322179	KYBSYULSFDZDQL-AWEZNQCLSA-N	483.322	4.475	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c([N+](=O)[O-])c1	1531342995	YZFGTWKYWXCNRN-ZMOGYAJESA-N	484.310	4.194	30	40	JIEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2333647	BTUIUUQVFPIYQT-QFIPXVFZSA-N	472.568	4.152	30	40	JIEB	aggregator
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	8834350	NQRWIGIIKXCGAV-SZIFGRNDSA-N	466.965	4.040	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1Cl	8987411	IQDHPKJZEOFQIP-WOOAAIBNSA-N	493.785	4.094	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)nc1C	8996398	INCDUCCQRKXEEX-QGZVFWFLSA-N	452.488	4.231	30	40	JIEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	9428718	KNUZGTDTPSJXNG-JOCHJYFZSA-N	456.594	4.260	30	40	JIEB	
Cc1cccc(C(=O)N[C@H](C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C(C)C)c1	9662467	CTWMEVOSLIYQMM-IBGZPJMESA-N	465.604	4.404	30	40	JIEB	
O=[N+]([O-])c1cc(I)c(O)c(/C=N/c2ccc(I)cc2)c1	14923426	WWQZRUUWPQMVJB-FRKPEAEDSA-N	494.026	4.260	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC=C)cc2)cc1	20233999	DWANYOQDEHZIMU-VWLOTQADSA-N	476.573	4.346	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	27988886	XUYDUMWTCHQKEO-QHCPKHFHSA-N	471.469	4.333	30	40	JIEB	
CCOc1ccc(/C=N\Nc2nncn2/N=C/c2ccc(OCC)c(OCC)c2)cc1OCC	35188677	ZOXUXXYKMWKTMD-CIJONSTPSA-N	466.542	4.201	30	40	JIEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)c1C#N	37152026	KABRQSMQBVUIKN-ZMFRSBBQSA-N	461.478	4.350	30	40	JIEB	
O=C1[C@H](C(O)(C(F)(F)Cl)C(F)(F)Cl)CC[C@@H]1C(O)(C(F)(F)Cl)C(F)(F)Cl	73390105	PLJLDBYXNJNTPM-ZXZARUISSA-N	481.978	4.370	30	40	JIEB	
CC(=O)/C(=C\c1ccc2c(c1)OCO2)C(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O	100068019	QZSQTFKMHNQKIK-DEDYPNTBSA-N	453.450	4.280	30	40	JIEB	
O=S(=O)(OCC(F)(F)[C@H](F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103624149	DUNFVEYOBISODU-REOHCLBHSA-N	464.146	4.294	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225644512	NFLXPDWGURTEPA-WOIUINJBSA-N	494.407	4.160	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)S/C1=N/c1ccccc1	408928430	BENBUWXDWRLGKE-INCSMEFSSA-N	463.559	4.455	30	40	JIEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1OC(C)=O	409039074	QIEOTZPIUBPNBM-IOMHPIHLSA-N	455.124	4.097	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1	409138691	GPRLDRRCOSWVFQ-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC	409312832	NUANFOGYMYJJOF-UHFFFAOYSA-N	457.372	4.458	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1	409325248	YEIYFQZRHOWMBU-ZIAGYGMSSA-N	472.339	4.407	30	40	JIEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1F	409407032	SEZUTXOUXMDSRS-MFRYECHYSA-N	454.885	4.208	30	40	JIEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)OC	1531383045	VLNRQJWPXQAFDU-OQIQZUQJSA-N	471.513	4.285	30	40	JIEB	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	714602	IZKZYBQBYPLURR-FQEVSTJZSA-N	486.446	4.388	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1	2137143	TWTNEZWQJXORDP-UHFFFAOYSA-N	493.423	4.446	30	40	JIEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1	2235009	DQEIFNHDVVRBHQ-FQEVSTJZSA-N	472.568	4.152	30	40	JIEB	
CNc1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)nc(Nc2ccccc2)n1	6136080	SSLVWYICUWBRDT-ZMOGYAJESA-N	460.454	4.280	30	40	JIEB	
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)cc1OC)C1=C(CC(C)(C)CC1=O)N2	6143656	DJQQGHIIFHIAPC-IBGZPJMESA-N	485.606	4.498	30	40	JIEB	
N#Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1	9580469	JRBCCIVKASOCEV-UHFFFAOYSA-N	475.448	4.395	30	40	JIEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2Nc2ccccc2)cc1	9661977	WAJAASGBNBJRKK-QFIPXVFZSA-N	457.515	4.370	30	40	JIEB	
CCOc1cc2c3c(c1)/C(=N/c1cc(C(=O)OC)cc(C(=O)OC)c1)C(=O)N3C(C)(C)C=C2C	12406306	XERZRJSYCQQNMI-MEFGMAGPSA-N	462.502	4.321	30	40	JIEB	
CCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1	13388800	JHETUPPLRSPQRC-YPKPFQOOSA-N	458.565	4.109	30	40	JIEB	
CCOC(=O)c1c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)sc2c1CCCC2	13568735	FIUDSULJZWFEHS-UHFFFAOYSA-N	489.600	4.015	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1	95892005	KUKIQGAOOWNMQW-QFIPXVFZSA-N	475.936	4.161	30	40	JIEB	
Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O	101650157	SNVZLJDZHXOBOX-JDAKFOBDSA-N	493.370	4.498	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	103854640	MUNFMSVWPMUZLX-MOBKVPTQSA-N	472.453	4.398	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1	222698999	FJDDEBQPOHOKNQ-UHFFFAOYSA-N	477.542	4.069	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OCC(=O)O	409211571	OECNERXAEXMPFR-GJSGBMFSSA-N	471.373	4.010	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(OCC)c1OCC	409243537	SFQAEWNNWIDGSQ-PXLXIMEGSA-N	477.561	4.306	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409328301	RQNFEJPDOWPYSO-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
C#CCOc1c(OC)cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC	1531270004	SQPNSWHXVFMDAN-CVKSISIWSA-N	498.377	4.413	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1	649080	CLSAXZGVICRULU-BVZFJXPGSA-N	463.530	4.334	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	2055172	WUOOQBZPSCZYSQ-IBGZPJMESA-N	476.367	4.497	30	40	JIEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1ccc(Br)cc1	6157655	LGYWQQPZEVMZSM-NGSWGXEISA-N	485.812	4.018	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccc(Cl)cc1	9497830	JMOGSGPXTDYYKO-UHFFFAOYSA-N	471.970	4.482	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nnc1-c1ccoc1C	13163327	CZNPZHPAPCKSQE-QGZVFWFLSA-N	468.583	4.066	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2OC)cc1	20189733	OJDIXEZGLYCRMG-QHCPKHFHSA-N	482.577	4.023	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	20561800	SXDLDPLSLUKNTA-OYYNGEPBSA-N	476.367	4.015	30	40	JIEB	
Cc1sc2ncn(/N=C/c3cc(Br)cc(Br)c3O)c(=O)c2c1C	20932955	NINHXGYMGJTZJN-PTXOJBNSSA-N	457.147	4.188	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506525	JLCGEGLQUGSAEE-WHLZRXKBSA-N	488.475	4.372	30	40	JIEB	
Cc1cc(Br)ccc1NC(=O)CO/N=C(/N)c1ccc(Oc2ccccc2)nc1	58282344	OIULYCWOHQJIAJ-UHFFFAOYSA-N	455.312	4.220	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1	102622890	MLPVFMIHUMXGJA-MRJHHRETSA-N	451.910	4.057	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1	102703296	PNEPVCHVJUTAPO-IUKMQXEJSA-N	472.541	4.427	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)oc12	102738781	ZMQMTLHIVLNOQM-MOBKVPTQSA-N	475.476	4.289	30	40	JIEB	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103553239	LSDFDNALGJDQTF-VTTZKGQBSA-N	478.555	4.353	30	40	JIEB	
CCO[C@@]1(CC)OCC(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	1569999088	INPXAEPGZXIOQQ-MXYVBTJISA-N	476.585	4.058	30	40	JIEB	
CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OCC	8399770	FBEOSCWKCJLBJZ-SRZZPIQSSA-N	466.288	4.144	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nc2cc(Cl)ccc2c1=O	8719408	GFNQQULANGRRKC-UHFFFAOYSA-N	487.372	4.201	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9291704	PCXHCWDUOXISRW-IQGLISFBSA-N	471.557	4.438	30	40	JIEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1	13680980	FEHUZYVRYVMRJH-UHFFFAOYSA-N	466.390	4.240	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2sccc2C)cc(OC)c1OC	18199150	HSDGLMQWUGUEKH-BUXKBTBVSA-N	467.547	4.469	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)ccc1O	27988088	WIKYMDLWOJYGGR-XMMPIXPASA-N	483.561	4.359	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)ccc1OCC#N	59198165	UVKPVKOUSRQXCH-LFIBNONCSA-N	470.279	4.257	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccccc1F	102009834	TYVXEHIUBSMJIC-UIDQEFQQSA-N	493.531	4.061	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)no1	102803399	YVZPIUQBWLFPDN-SELCWUDQSA-N	455.264	4.077	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OCC	1531255741	KNUYBFPLBQWWJZ-AFUMVMLFSA-N	486.366	4.326	30	40	JIEB	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(N)=O)cc1	1022846	RWECLVCNLHXPIL-UHFFFAOYSA-N	456.449	4.469	30	40	JIEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1ccc(Br)cc1	6157621	LGYWQQPZEVMZSM-LVRDERPCSA-N	485.812	4.018	30	40	JIEB	
CCC1(COC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC1	8445355	HFWKDEHNGHVSCP-UHFFFAOYSA-N	459.227	4.108	30	40	JIEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1	8686037	LNGCPQVDISZYLW-JIMJEQGWSA-N	453.535	4.111	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nc2cc(C(=O)O)ccc2c1=O	13145885	OZMGJDSVMLCQRL-UHFFFAOYSA-N	451.548	4.354	30	40	JIEB	
COc1ccc(-c2csc(C3=C(N)N(c4cccc(Br)c4)CC3=O)n2)cc1OC	13570879	CVDMZCFSXCVNKU-UHFFFAOYSA-N	472.364	4.306	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	15080866	OMXKLSKIYMSPQF-IBGZPJMESA-N	483.779	4.197	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1	16733135	VTZINQSKBJMNPC-QHCPKHFHSA-N	452.526	4.311	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl	20264431	WTQRMHFSBCXBSV-XMMPIXPASA-N	499.007	4.383	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1	20393421	FIWFUTNOMGKOPP-BVZFJXPGSA-N	478.589	4.329	30	40	JIEB	
C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N(CCC#N)c1ccccc1	21686565	OVKQSBLYAYUNMJ-GOSISDBHSA-N	467.953	4.071	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1Br	102009762	PAFKIEFUDMSJCT-OYYNGEPBSA-N	476.367	4.014	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1	102551496	GIIVDLYACGQBNL-IUKMQXEJSA-N	471.509	4.478	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)nc1C	102704996	QRFAWCPNXWGYQQ-WOOAAIBNSA-N	478.526	4.181	30	40	JIEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1	223031741	NMXOIPIBUXRPTP-RUZDIDTESA-N	472.585	4.189	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)cc1	408859517	UWGXSYJEXWQKQY-ATVHPVEESA-N	478.368	4.169	30	40	JIEB	
C=CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OCC	408911418	NGGZNJDTUPFYKU-JMIUGGIZSA-N	468.251	4.004	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)c(OC)c1	4786709	JHOZIYWWANHHPC-HRCLSFSHSA-N	497.588	4.280	30	40	JIEB	
C=C(C)Cc1c(OCC(=O)NCCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8792564	COQIJTSNIWMTDU-UHFFFAOYSA-N	469.541	4.242	30	40	JIEB	biogenic
COc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)cc1	9647652	WYNWETDDBQSXNF-FQEVSTJZSA-N	465.579	4.081	30	40	JIEB	
O=C(CCC(=O)OCC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C(=O)/C=C/c2ccco2)cc1	13575175	AHGZVRQLOXJJKZ-CMDGGOBGSA-N	475.453	4.049	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3nc(-c4ccccc4)no3)c(=O)oc2c1	13628156	TWYZXEOXPICCOT-UHFFFAOYSA-N	459.502	4.355	30	40	JIEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(Br)c(Cl)c3)C(=O)NC2=S)cc1	16292801	PPCQNZXOXZMBAP-YOZVVDKVSA-N	450.745	4.177	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16737348	XUNBZIFAOMUMFE-QHCPKHFHSA-N	463.486	4.474	30	40	JIEB	
COc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/Nc1nc(=O)c(C(C)(C)C)n[nH]1	16776891	PSCMTJQLCBIMQG-JFLMPSFJSA-N	471.517	4.289	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	20289178	WAFJKTQAKZIVIQ-BCHFMIIMSA-N	491.632	4.386	30	40	JIEB	
CCOC(=O)c1c(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)sc2c1CCCC2	27788770	NDIIPFFBYTWJDF-UHFFFAOYSA-O	450.584	4.145	30	40	JIEB	
C[C@@H](NC(=O)Cn1cc(C#N)c2cc(Br)ccc21)c1ccc2c(c1)OCCCO2	39761267	BHXJSZINVBKZOC-CQSZACIVSA-N	454.324	4.314	30	40	JIEB	
CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CCOCC2)SC1=S	39989921	NGSVJNABADKJTG-HKWRFOASSA-N	488.679	4.057	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Cl)c1	102498362	RKBRSLQAYRDINL-BUANBSPESA-N	480.996	4.450	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1	102647027	VLCPLJQOAREKFD-IOUQRVAPSA-N	497.547	4.461	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)c1	102704779	AVYXXPYGKBVHNR-YDJIHCHBSA-N	465.303	4.479	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)/C=C\c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	104293777	QCORVSOHHMRPAJ-BBTLHSFUSA-N	467.477	4.207	30	40	JIEB	
CCN(CC)C(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118918418	WEZGTTICSWUZNC-OKKNSTDLSA-N	493.735	4.149	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408627445	ZSJRILRDVHMDPZ-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)NC1=S	408902711	QHEKQBOZMUTVEP-GZTJUZNOSA-N	491.794	4.494	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OC	408983392	LVGSFRIVROHKOL-PDGQHHTCSA-N	469.335	4.415	30	40	JIEB	
COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)O	409284189	UGCJLRILRMSUSY-UHFFFAOYSA-N	469.453	4.164	30	40	JIEB	
COc1cc(OC)c(OC)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409296032	GSUHIUNRLHMBBB-UHFFFAOYSA-N	460.328	4.190	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc([N+](=O)[O-])c3)C[C@H]1C)C2=O	524729714	GDZMKKJLZNLFNK-XFNZEKPQSA-N	458.854	4.184	30	40	JIEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1	4764845	VGRIELWVEQPBKX-DRWCTHJISA-N	457.954	4.439	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	8857912	BSNUHDTYDVTJJR-DEOSSOPVSA-N	473.529	4.125	30	40	JIEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCCC2	9368503	VBDRBCMVGVJTMB-UHFFFAOYSA-N	477.611	4.498	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21	9670039	MQZHQIBDSMPBPP-QGZVFWFLSA-N	470.620	4.126	30	40	JIEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(Cc4ccc(OC)c(OC)c4)SC3=NC2=O)cc(OC)c1O	13513932	MLYVGUPOFCXJLW-DHENREAESA-N	492.557	4.008	30	40	JIEB	
Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4F)c(=O)[nH]c3=O)N2)cc1	13769030	FFLDEOQZINSPCG-UHFFFAOYSA-N	486.347	4.166	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)cc1	16733980	BQVDKFBHAJZGQL-DEOSSOPVSA-N	456.498	4.434	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc([N+](=O)[O-])c1	20267200	MCMOSQPAPCNKRI-XDHUDOTRSA-N	493.560	4.228	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl	35395969	JYOQBPHZMZXAHI-CNBXIYLPSA-N	496.000	4.388	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1	57063747	ZDRJQZJQJWWYFJ-AREMUKBSSA-N	497.624	4.299	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(N(C)C)cc1	101251445	IAICLGQBMSDLQQ-XTZPKPCCSA-N	480.605	4.242	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1	102710220	QJGKFBHQYUROPH-NPJIAGGLSA-N	473.525	4.348	30	40	JIEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cn2)c(C#N)c1-c1cccs1	215707109	OFASPAJQJRCGCL-UHFFFAOYSA-N	460.466	4.280	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)c(OC)c1	408748801	HSBVUUCWCIEZCN-LZYBPNLTSA-N	466.300	4.200	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)cc1OC	408813786	DQPYAGIWOBQXNW-YVLHZVERSA-N	487.331	4.060	30	40	JIEB	
O=C(O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409296107	SEWWCFYAXDCJML-UHFFFAOYSA-N	484.896	4.351	30	40	JIEB	
COc1cc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cc(OC)c1O	585293716	KVESTEFUTZFFDI-NRFANRHFSA-N	460.538	4.245	30	40	JIEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)CCS(=O)(=O)c1ccc(Cl)cc1	8881523	RZZFAQBBMQIWPC-UHFFFAOYSA-N	472.744	4.142	30	40	JIEB	
Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccccc1[N+](=O)[O-])N(C)C(c1ccc(F)cc1)=N2	9090671	UXYISDWEBLNGKV-MGBGTMOVSA-N	467.401	4.107	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C	9333856	CTUJEUJGQCIPNL-JOCHJYFZSA-N	477.492	4.121	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccccc2F)nc1C	9373711	RRFXQQCVCJSMTO-GOSISDBHSA-N	482.489	4.169	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1	9460763	MEVYPRBPGQJTIK-CJJGVWJISA-N	486.568	4.345	30	40	JIEB	
CN(c1ccccc1)S(=O)(=O)c1cccc(/N=C2/C(=O)Nc3ccc(Br)cc32)c1	12600554	LWGOQKUYXUYAPS-UHFFFAOYSA-N	470.348	4.347	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2	14162384	JHAWPHSOPRYIJG-ASHKIFAZSA-N	480.536	4.001	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccs1	20292582	HOMKAQVGHNNGCI-KSFYIVLOSA-N	454.592	4.382	30	40	JIEB	
COc1ccccc1/C=N\Nc1nc(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cs1	32636425	NACATMVSSLVVMP-LYZSPRISSA-N	486.619	4.063	30	40	JIEB	
Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4)CC3)o2)o1	33011657	NOLIQIITGGWVEN-UHFFFAOYSA-N	498.539	4.421	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1F	33557663	MRYHKHYUQUMIMR-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102730754	HYVNQYXLIMKKFH-WOOAAIBNSA-N	496.516	4.402	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cccc(Br)c1	408591923	WLWAFYFDUBTJRV-HYBGDYFVSA-N	452.352	4.388	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	408595524	JQAOLCQNVUQUBD-MRXNPFEDSA-N	483.569	4.142	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cccc1CC	409343107	CTOHRJKVLRBJAU-UHFFFAOYSA-N	467.570	4.135	30	40	JIEB	
CC(C)(C)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409364726	YJWRGARJIPKNCD-UHFFFAOYSA-N	475.299	4.080	30	40	JIEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1F	409404411	LCFVTOMXMLHBMU-MFRYECHYSA-N	499.336	4.317	30	40	JIEB	
O=C(N[C@]1(C(F)(F)F)N=C(O)N(c2ccc(F)c(Cl)c2)C1=O)c1cccc(C(F)(F)F)c1	2425849	MGEXKMQPSYJGNS-INIZCTEOSA-N	483.727	4.447	30	40	JIEB	
N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1	3222011	UJLWRXKWICUTMI-UHFFFAOYSA-N	454.555	4.484	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC(C)C	4761572	LZPZMSQHAQRFAK-ZAOYMGCJSA-N	455.551	4.038	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	9174459	BAYHLJUQUAAWMY-GOSISDBHSA-N	493.497	4.319	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	9227571	QSINLXNUXROTHW-UHFFFAOYSA-N	475.998	4.073	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1OC	9418978	AXONHEJPRQQQEA-UHBFCERESA-N	471.521	4.038	30	40	JIEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9519105	YOGYSDMTJTUMNM-SFHVURJKSA-N	457.534	4.053	30	40	JIEB	
N#Cc1c(NC(=O)CNc2ccccc2C(=O)NCC(F)(F)F)sc2c1CCCCC2	11702297	AICWDOLPFFWRLS-UHFFFAOYSA-N	450.486	4.231	30	40	JIEB	
COc1ccc2nc(NC(=O)CSc3nc4cc5c(cc4cc3C#N)OCCO5)sc2c1	13509493	GGBPMKYAXTVRBO-UHFFFAOYSA-N	464.528	4.227	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1	16735116	LJFQUJREXYBYIR-DEOSSOPVSA-N	481.545	4.274	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Br)c1	20150035	JSRZSLXARGOZEX-GOSISDBHSA-N	492.439	4.443	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN(C)C)cc1	20548891	KKAMBXGYVNUUIQ-QHCPKHFHSA-N	470.541	4.152	30	40	JIEB	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(CC)cc2)cc1	27563935	VXJVKMSISYYDGA-UHFFFAOYSA-N	461.584	4.039	30	40	JIEB	
CCOC(=O)[C@H]1CCCN(CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)C1	36408646	HLRGOZJMESLHHD-DOTOQJQBSA-N	476.396	4.024	30	40	JIEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1	40134657	SODRALZWDMOYRB-PNHLSOANSA-N	463.559	4.331	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	59485705	USPHPIZIHYRRDU-QMFJGGNJSA-N	497.680	4.312	30	40	JIEB	
COc1ccc(CN2c3ccccc3C(OS(=O)(=O)c3ccc(C)cc3)=CS2(=O)=O)cc1	67225312	JXRKUYNSYDZZDH-UHFFFAOYSA-N	471.556	4.058	30	40	JIEB	
C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)O	408768483	GDIHBDYAVCVLCW-VGTKIRILSA-N	454.548	4.049	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)ccc1O[C@@H](C)C(=O)O	409011124	MHHQUNMPSGMPSG-OPBRRSQLSA-N	482.558	4.330	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC	409280374	BEIIMRRKEJABPH-UHFFFAOYSA-N	475.299	4.090	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(N)=O)c2ccccc12	409320538	BSRYCFCNCOFPPY-AWEZNQCLSA-N	494.393	4.303	30	40	JIEB	
COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Cl)cc43)c2=O)cc1CSc1ccccn1	1851882	CSFDKEOYIBGVGR-KKMKTNMSSA-N	491.960	4.403	30	40	JIEB	
COc1ccc(CN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	2412347	TZJHTBLPZUMVSY-QHCPKHFHSA-N	476.451	4.005	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1	2740589	QQHQCCLYJAEYGP-IBGZPJMESA-N	464.356	4.475	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I	2784276	FURIOIGWTNCSDT-GOSISDBHSA-N	451.304	4.212	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)n2C)n(Cc2ccc(F)cc2)c1C	9217678	ZHLASDMTEJOQHG-UHFFFAOYSA-N	464.526	4.283	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)sc2c1CCC2	9439765	ZZLUNNVWMKRSAM-UHFFFAOYSA-N	465.391	4.118	30	40	JIEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1cccc(F)c1	9846464	SWTLDIFIGGUNSE-VGLIXDPASA-N	483.306	4.020	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2Cl)cc(OC)c1OC	10059658	AFZLUDDLQDUTDZ-WHEQGISXSA-N	466.925	4.373	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	17044389	WKSMAJIOGWWWDN-DEOSSOPVSA-N	474.513	4.276	30	40	JIEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCCC)cc1	19723375	UQQYGZXDZOQGCE-OZWPHOJSSA-N	499.604	4.058	30	40	JIEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC[C@H]2CCCO2)c1	21712814	XDXBGVRORXSGSS-GOSISDBHSA-N	465.955	4.066	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(OCc4cn5ccccc5n4)cc3)CC2)cc1	23956686	SGEFDSXNADXKMF-JLHYYAGUSA-N	477.568	4.143	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635065	RIEWZQVLNIVTLU-VDJQIKDNSA-N	469.415	4.228	30	40	JIEB	
Nc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1	48520667	JDNAVJIGELLBDH-UHFFFAOYSA-N	487.262	4.416	30	40	JIEB	
CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55412885	NBHYYZAJEUZGFA-RBBKRZOGSA-N	457.578	4.148	30	40	JIEB	
Cc1ccc(N2C(=O)/C(=C/Nc3sc4c(c3C#N)CCCC4)C(=O)NC2=S)cc1Cl	98086652	CKLSBBBCKHFLBD-XNTDXEJSSA-N	456.980	4.204	30	40	JIEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc(OC)c1O	100888165	FYZBOMJNUKOGNF-HXUWFJFHSA-N	491.569	4.350	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O	102436160	QFNWZSPHPRBAOU-SBXHHDGASA-N	483.561	4.202	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	109031491	MCYQHQZETIRXBO-HNNXBMFYSA-N	462.019	4.150	30	40	JIEB	
CO/N=C(\C)[C@]12ON=C(C(=O)OC)[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118913450	HMAGMEFQRZUDPW-WMLAHIQJSA-N	486.609	4.427	30	40	JIEB	
CSCC[C@H](NC(=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(=O)O	118918785	ANTSSEGIZVIIFB-BMPYYZBJSA-N	492.682	4.005	30	40	JIEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)OC	409035883	QNSYTDZNXVESKY-UMDHDWCXSA-N	499.177	4.114	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC#N	409164244	FLHWEPNVHASARM-UNOMPAQXSA-N	471.922	4.316	30	40	JIEB	
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O	409405204	NHNZULOEUMJBAG-UHFFFAOYSA-N	465.263	4.322	30	40	JIEB	
COC(=O)[C@H](C)Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1	1531131345	KUMDBJZXAHWORU-IDFPFIHXSA-N	486.366	4.279	30	40	JIEB	
C#CCOc1c(OC)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC	1531342953	SVWRZWGMXJLTOU-AFUMVMLFSA-N	484.350	4.023	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccccn2)CO3)C1=O	8992070	YIKVXUIVPGSRGM-MYKKPKGFSA-N	460.486	4.076	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccncc2)cc1Cl	9177748	RQCBJKHFPISATQ-HOGKFDNTSA-N	471.985	4.287	30	40	JIEB	
C[C@H]1CN(C(=O)Nc2cccc(Cl)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	9441433	AIBYSAQSPKNOES-XJGUCPAXSA-N	452.989	4.247	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2Cc2cccs2)n(C2CCCCC2)c1C	9603136	GDALCJLKUHVKLL-UHFFFAOYSA-N	455.613	4.309	30	40	JIEB	
Cc1cc(-n2c(C)cc(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)c2C)ccc1Br	9949671	BFDYMVYRUXVWBU-UHFFFAOYSA-N	453.340	4.093	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1OCC	12868256	XCFUENIDBZFMGJ-LFIBNONCSA-N	477.355	4.207	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCCC3)n2)cc1	14921293	ZEUIJFYYYPBSBB-LPYMAVHISA-N	483.330	4.332	30	40	JIEB	
CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2ccccn2)CC1	18244374	OZUPMIWCFGDBIK-QFIPXVFZSA-N	473.621	4.084	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20219474	WKWPZEFQFHHTRP-RUZDIDTESA-N	496.604	4.411	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(C)cc2)nc1C	103930218	DFIPFABVNHNODP-GROYHEBESA-N	452.488	4.156	30	40	JIEB	
O=C(C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	105757504	DABCDCRBWJMRFF-XKVDUKAOSA-N	475.517	4.427	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC	408871153	WFCUZOJRNBNIOC-BKUYFWCQSA-N	470.547	4.236	30	40	JIEB	
Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccco1	409136584	RVRKQAAATRDJBW-UHFFFAOYSA-N	452.264	4.162	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(=O)OC	409248229	GZBJNSJXWDVOEX-YBFXNURJSA-N	460.939	4.491	30	40	JIEB	
CSCC[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O	3282006	NTWOYZULTFBLNB-ACJLOTCBSA-N	453.589	4.101	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3I)c2C#N)C1	3352172	WPQSUABIZFOCPF-LLVKDONJSA-N	480.327	4.145	30	40	JIEB	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2ccc3c(c2)OCO3)cc1OC	4010196	QGWLHWMDTWZATN-WXTAPIANSA-N	491.540	4.357	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)s1	9176484	WZTZOPKEVNGHPV-QGZVFWFLSA-N	478.412	4.052	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2N2CCCC2)cc1	9562335	WEWAYNYHRFEJJQ-UHFFFAOYSA-N	476.558	4.220	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccccc1F	9850271	AGFCOUZEZJWBOL-HGFVNXKRSA-N	455.511	4.149	30	40	JIEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc3c(c2)OCO3)cc1	13569566	UZGAXRMCGGEHSU-QHCPKHFHSA-N	458.470	4.380	30	40	JIEB	
CCOC(=O)c1c(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)sc2c1CCCC2	13577364	GHWXRKBYMKYIOI-UHFFFAOYSA-N	481.603	4.132	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	17196108	VJWDATICICYQMB-RUZDIDTESA-N	496.604	4.418	30	40	JIEB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(OCc2cccc(C#N)c2)c1	32288374	XXNFTTVLPZGBCO-SANMLTNESA-N	452.514	4.304	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1OC	59523073	RUZWYLYKPSQIRA-NHNURKSISA-N	476.555	4.010	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1	102550731	DXIQJOSTDUNABA-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)cc1	102803438	LPPNSUKQCUDKMN-JBCNATCCSA-N	496.361	4.166	30	40	JIEB	
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2C)S1(=O)=O	224571973	ONBUQVQJGWWAHO-UHFFFAOYSA-N	474.582	4.285	30	40	JIEB	
Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1	409144943	PQFILNAEJLRQPP-HXHPNBQFSA-N	454.442	4.114	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC	409231617	DEFIQIIRJFRZQR-OYPKHVMMSA-N	458.511	4.400	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N	409312362	KREQZVFPNKVQFV-CYBMUJFWSA-N	484.310	4.365	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O	409319418	FVWGLGDYDQWZAW-UHFFFAOYSA-N	465.691	4.261	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC#N	409331096	CMOIXVCEVIHWQG-UHFFFAOYSA-N	469.339	4.295	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1Br	409377680	KIGUYETVIAJKEQ-SFQUDFHCSA-N	471.376	4.408	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	626290	PQVMPTQNFIMMNX-HSZRJFAPSA-N	463.486	4.126	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1OC	8818087	PAMHDJJTTUNFOY-IUKMQXEJSA-N	496.604	4.174	30	40	JIEB	
C/C(=N/Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccc(F)cc1	8872758	LFSJYGOSZTVVIP-MUXKCCDJSA-N	486.349	4.190	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1[C@H]1COc2ccccc2O1	8900202	MSFDWVLBHQHJOS-DENIHFKCSA-N	462.575	4.263	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	15837275	IKMFCSGQBRMTLD-UPCLLVRISA-N	456.498	4.192	30	40	JIEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2F)c(OCC)c1	22110894	ZFXWJVQQEGUDNH-UHFFFAOYSA-N	462.323	4.351	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	27023134	BRNZSWPAUVZXEK-MUUNZHRXSA-N	490.531	4.017	30	40	JIEB	
C#CCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@H]1CCc2ccccc21	32934462	HJIWNKWKRPORGH-MHZLTWQESA-N	463.581	4.343	30	40	JIEB	
O[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1	73275681	SUQZIKNKPDXXJX-UWVGGRQHSA-N	498.260	4.245	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl	95483828	FWPOEHWKFPOMRJ-IBGZPJMESA-N	457.939	4.275	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	101072894	GSDAFPYGKNTDNK-SELCWUDQSA-N	499.342	4.303	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1	102713221	WUIXLKFYTOEDLO-NPJIAGGLSA-N	473.525	4.348	30	40	JIEB	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)o3)o2)cc1	138157808	OJESKVMIMDYUCS-ZWKOTPCHSA-N	484.512	4.179	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1	409148350	PJCVNIGRDDARNB-FQEVSTJZSA-N	484.892	4.291	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1	409162736	ZJCBYXNCDALIHN-NMAJKEABSA-N	451.320	4.169	30	40	JIEB	
COc1cc(/C=N/c2cc(Cl)ccc2C)cc(I)c1OCC(=O)O	409213099	SIGYLQSBHNPEKP-DNTJNYDQSA-N	459.667	4.476	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)c(OC)c1	4786702	JHOZIYWWANHHPC-PKAUSPCKSA-N	497.588	4.280	30	40	JIEB	
N#C[C@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1	8871166	WOPTUOSZAMLAGA-XMMPIXPASA-N	487.560	4.134	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21	9166882	RUZZOQSBKANSLF-UHFFFAOYSA-N	465.369	4.188	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(F)cc1	9368404	PPCNCYFXNSAJAN-KRWDZBQOSA-N	467.570	4.226	30	40	JIEB	
O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9586448	YNQKQZYDBOSBOK-UHFFFAOYSA-N	490.607	4.151	30	40	JIEB	
C=CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(OC)c4n23)nc1C	11903269	OEFVKVPBBOASDA-UHFFFAOYSA-N	483.575	4.038	30	40	JIEB	
CCCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC	19890700	KDNBLAJHXPVQSF-UHFFFAOYSA-N	453.535	4.372	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H](c2cccs2)N(C)C)ccc1O	102708671	NTXKVLXSTGSPLF-UGUUBBIDSA-N	484.599	4.248	30	40	JIEB	
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)CCC1CCCC1	118917748	DLVOSEUFIRPIRM-ZFBFFJIHSA-N	486.649	4.303	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)cc1	254837824	VIMOQGBNAKOFEC-IDPBPBMLSA-N	451.320	4.169	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1	408618038	IXTDNIWEIXZSBF-UHFFFAOYSA-N	462.877	4.328	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C	409342569	BSFXUGQJRIHVOI-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2727280	AEVPSSRYMXFQQP-AOMKIAJQSA-N	468.531	4.208	30	40	JIEB	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cc(F)ccc1[N+](=O)[O-]	2791850	IQWOXXZJFSYPNW-GZIVZEMBSA-N	453.402	4.022	30	40	JIEB	
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1	9226289	FPECYYCUTWJDPH-UHFFFAOYSA-N	453.549	4.238	30	40	JIEB	
COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1ccc(Br)cc1Br	9437948	MEGWBRSZZALXPE-JTQLQIEISA-N	454.118	4.498	30	40	JIEB	
C=CCN(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1C(F)(F)F	9738631	NDMBUOIOSKLIQR-LJQANCHMSA-N	452.498	4.076	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	12320158	PXZHVBDNQFBZRQ-YJGRUCBDSA-N	499.604	4.058	30	40	JIEB	
CC(C)c1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C2CC2)cc1	12599088	BDRJSYRIOXSDES-UHFFFAOYSA-N	465.619	4.274	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2CC)cc1	12628168	UQGSLXOPTKDFKL-UEAMBXKFSA-N	459.955	4.497	30	40	JIEB	
CC(=O)Nc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1	12649427	OQGLBLJDRUMNGZ-YDZHTSKRSA-N	487.925	4.453	30	40	JIEB	
C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1	13505972	XQNPYRMYTBDOAW-RUZDIDTESA-N	464.587	4.380	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20192089	MRYIYSPMSHXYCN-QHCPKHFHSA-N	470.541	4.153	30	40	JIEB	
COc1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)ccc1OC(F)F	22725095	HAFSMJXQPHKNES-UHFFFAOYSA-N	473.432	4.023	30	40	JIEB	
C=CCOc1ccccc1/C=C1\SC(=O)N([C@@H](N2CCOCC2)C(Cl)(Cl)Cl)C1=O	51364640	JRUJQYPMOHIOCL-MLRPBERTSA-N	477.797	4.316	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301342	XXZVRVGYTIDCRB-VFVLKVLPSA-N	492.066	4.030	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccccc1	102875977	VTOCRZIUKWZZEC-MRJHHRETSA-N	475.372	4.137	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)s1	224068291	VHVDILUYCZZJST-UHFFFAOYSA-N	460.606	4.202	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc(Cl)cc1	408767122	VYNUMGFSKXBGOR-KNNWPQOTSA-N	462.933	4.315	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1	409288738	BSXDGTONPRYHKY-AWEZNQCLSA-N	472.339	4.105	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8384198	OBPBXWKAURTSCQ-SANMLTNESA-N	492.616	4.475	30	40	JIEB	
COC(=O)[C@H](/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CC(CC(C3)C1)C2	8385569	JXNIORYWPWFIGP-HHVKUJKLSA-N	451.317	4.240	30	40	JIEB	
CCCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1	13032147	NPCDENAXCMHARA-MRXNPFEDSA-N	463.607	4.222	30	40	JIEB	
COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	14141847	ZNHCMIUZQQNSCG-UHFFFAOYSA-N	491.595	4.437	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20441030	UNJRNZUSPPBFJU-SANMLTNESA-N	492.616	4.337	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F	34835414	INPSBVLNQQREEN-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
COC(=O)CCCN1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1	62637602	SJYJAFYEGVBLCE-VOKWCDJLSA-N	495.572	4.026	30	40	JIEB	
N#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	95953501	VGRSAACCVCIBGC-UHFFFAOYSA-N	465.547	4.010	30	40	JIEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)nc1N	98087226	UIRYYOAQSAMYDT-UHFFFAOYSA-N	489.611	4.435	30	40	JIEB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1sc2c(c1C#N)CCC2	100552426	OOTQLSXFVKVZEB-YBEGLDIGSA-N	474.327	4.432	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)cc1	101100187	GMHPKQGUFZFABX-MRJHHRETSA-N	480.362	4.466	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	102560974	CQQSZHLZPMHKMM-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102728164	ZYTGUVSVTLWRLL-HOGKFDNTSA-N	464.474	4.025	30	40	JIEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@@H]34)[C@@H]21	253618437	LPSNVXYIFHFTSR-JDEGZDMZSA-N	488.034	4.133	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OCC	408801338	ABGBEJVEWZJJBS-JJIBRWJFSA-N	496.519	4.343	30	40	JIEB	
C#CCOc1c(I)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409212642	REXOUTPZGZKDFJ-SLHJDRLVSA-N	498.386	4.401	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC	409285751	XCSXKXDPYIHLEW-UHFFFAOYSA-N	475.299	4.055	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1F	4767468	BSFZBQSJRQJAHK-ZFGLAFRWSA-N	455.526	4.315	30	40	JIEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2cccc(C(F)(F)F)c2)S1	6878868	GGJQBLFJIYNTCO-GFNNVWICSA-N	495.523	4.033	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	8817936	XAEGCQYBVQVMSM-QHCPKHFHSA-N	484.980	4.039	30	40	JIEB	
CCOC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3	9187838	KGSZWTSSAQVPBJ-UHFFFAOYSA-N	451.552	4.160	30	40	JIEB	
C=CCOc1ccccc1CN(C(=O)Cn1cnc2sccc2c1=O)c1ccc2c(c1)OCCO2	9465607	RYBPCBRNTVKFEH-UHFFFAOYSA-N	489.553	4.027	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32507995	MUSPBDQOABAJNR-CFCAOHIFSA-N	488.940	4.203	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102658840	RZINGSRDMVOGCV-SELCWUDQSA-N	454.891	4.194	30	40	JIEB	
C=CCNP1(NCC=C)=NP(NCC=C)(NCC=C)=NP(NCC=C)(NCC=C)=N1	169423834	ZGCMTEPNOKXQNY-UHFFFAOYSA-N	471.471	4.492	30	40	JIEB	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1cccs1	253504037	LUHXDMGUHFWMGC-OXUOJADRSA-N	468.615	4.442	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OC	408759638	ILQGDVWQLFPLEH-GZTJUZNOSA-N	485.334	4.170	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	408767494	LJETYUXOJOPSOF-GZTJUZNOSA-N	485.334	4.387	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC#N	408817015	WZEGFUGLSCHGMO-WJDWOHSUSA-N	492.294	4.443	30	40	JIEB	
COc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	409185491	LYMQPDDFCZPZRM-QVWXPNIWSA-N	475.545	4.098	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	409356284	FYJZOTQMHCDSQQ-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
Cc1c(/N=C/c2cc(Cl)cc(I)c2O)c(=O)n(-c2ccccc2)n1C	711860	DLDIUYKNPPCEQN-UFFVCSGVSA-N	467.694	4.199	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	9233374	KNSKMCJLPLNQBS-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1	9302036	BQNOIUMXDAASPF-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	9436765	SVAOBEAECKMDJV-AREMUKBSSA-N	485.584	4.499	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	9672919	SYWFTAAQABFFJS-PDXHDDNESA-N	455.551	4.042	30	40	JIEB	
Cc1cc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3cccs3)CC2)nc(C(C)C)n1	9788805	NWYBMGMFAIQAKF-UHFFFAOYSA-N	491.665	4.069	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3nc(-c4ccccc4)sc3C)=C(O)C(=O)N2CCN(C)C)cc1	20219691	XWGAIHDVUVLFQR-QFIPXVFZSA-N	477.586	4.267	30	40	JIEB	
CC(C)[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	253499331	FFOFTYSLCWUXBX-NOYTYSMISA-N	487.637	4.436	30	40	JIEB	biogenic
N#Cc1ccccc1COc1ccccc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408565491	KZJVWINTGUGMRU-HDEUIXPWSA-N	480.524	4.192	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)C(C(=O)OC)=C1C	408986395	QFVCWAKCWYNFLV-RGEXLXHISA-N	466.921	4.216	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1	409071833	PXCFMYMPBNLDDW-XZIGWEJESA-N	468.531	4.339	30	40	JIEB	
CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	409132339	NZLPLHMBVNDDGV-UHFFFAOYSA-N	486.484	4.367	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC)c1	1531285245	IUKZRABFCUWGJS-REMUQMNCSA-N	472.339	4.107	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	2263149	TWOLNUBFPUREAF-SRCYTUNASA-N	459.502	4.261	30	40	JIEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccc(OC)c(OC)c3)c(C)c12	9409816	XRGLSGNEUJXHST-UHFFFAOYSA-N	451.519	4.241	30	40	JIEB	
CCc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	13074376	OSANIGWXXLDFIX-UHFFFAOYSA-N	455.580	4.101	30	40	JIEB	
C=CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1N)c1nc(-c2ccccc2)cs1	13120640	HHPLZSGBBYMTKD-UHFFFAOYSA-N	478.603	4.102	30	40	JIEB	
COc1c(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(O)c1Br	13477173	IHQMEERIZFTUBD-IFRROFPPSA-N	492.131	4.191	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br	16949114	KXCPFJBRLLQISJ-HZHRSRAPSA-N	474.407	4.069	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1	20289709	CPVAZNMBYUORLV-SBUREZEXSA-N	452.551	4.222	30	40	JIEB	
Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(C)C(c1ccccc1F)=N2	103446920	SBSKJOAYRQNRLQ-MGBGTMOVSA-N	467.401	4.107	30	40	JIEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OC(C)(C)C	107929457	WGYJTKHAEVQNJE-PDGQHHTCSA-N	468.506	4.074	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918641	NHESOHMXNSEJIW-LNBGVLSMSA-N	475.633	4.398	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)s1	222671445	QVFYHPVOIXBDLC-UHFFFAOYSA-N	481.024	4.304	30	40	JIEB	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc2nonc2nc1Nc1cccc(Cl)c1	408735020	JNGFYPBFKQCIOL-QPSGOUHRSA-N	450.673	4.868	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(Br)c1	408839797	AKMPDIXGCGWYPR-FQEVSTJZSA-N	498.329	4.044	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc(Br)c1OCC#N	408987281	VWUHJMWJRGVOEA-YBEGLDIGSA-N	462.300	4.391	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	707356	ACTRFBJHLBZIQS-OBBBYGQCSA-N	472.338	4.373	30	40	JIEB	
CC(=O)Nc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1	3153307	YHQYWWSOXARGNP-QGMBQPNBSA-N	459.081	4.468	30	40	JIEB	
N#Cc1c(NC(=O)CN2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccccc2)sc2c1CCCC2	3327796	HWHWOPXCQBGLIH-JOCHJYFZSA-N	499.596	4.293	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	3639489	FHDYFCJHQSUNMS-VOIUYBSRSA-N	453.560	4.308	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1	9160584	JLIMIYZJQJZBCU-DEOSSOPVSA-N	458.514	4.275	30	40	JIEB	
N#Cc1c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2c1CCCCC2	13038772	BJAUUSYJVKKPJV-UHFFFAOYSA-N	463.529	4.063	30	40	JIEB	
CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccccc3C#N)C2=O)n1	13601525	SGRAPWNTYHARRE-OOAXWGSJSA-N	473.518	4.439	30	40	JIEB	
C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	13904779	XTLQWSBGQKPGCF-YWDSKPHESA-N	468.557	4.087	30	40	JIEB	biogenic,in-vivo
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740965	SMFGWBYNFZKOLP-KRABEATASA-N	474.448	4.126	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC	18200724	XMTVWQKLZYYXTO-QKKBWIMNSA-N	485.466	4.312	30	40	JIEB	
COc1ccc(/C(C)=N\Nc2nc(SCC(=O)c3ccc(Br)cc3)n[nH]2)c(OC)c1	20608313	FLAQQTCACRJQEH-FMCGGJTJSA-N	490.383	4.396	30	40	JIEB	
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(N(CC)CC)cc1	34880947	GBFVLHNWHKULQW-XCPNAXROSA-N	482.621	4.488	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1	35877249	JDTMZLWJFOUYLM-WSNNEZGNSA-N	489.568	4.442	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc(OC)c1OCC(=O)O	59678535	PCQSCRKPXZZCPF-NDENLUEZSA-N	452.532	4.396	30	40	JIEB	
CN(C)S(=O)(=O)c1cc(C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)ccc1Cl	83851290	PAOCRLSMESJZGX-UHFFFAOYSA-N	485.968	4.444	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)cc1	102641695	RAFRZFZIBWSZKH-PDFYVZQWSA-N	462.590	4.472	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102803571	ZISSLZUIPUNYCV-WOOAAIBNSA-N	478.526	4.263	30	40	JIEB	
COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1OC	408547989	BKCNOMOFTHTSNW-MMKHHPBPSA-N	481.618	4.339	30	40	JIEB	
C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC	408901922	IXQCUEPVASSRKH-GZTJUZNOSA-N	472.282	4.118	30	40	JIEB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O	409165754	BFGOLNWLZAUZRA-GIJQJNRQSA-N	487.331	4.109	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	409343787	IXQJVFNUSBVGHJ-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1	929941	JLIZTFPVKKSYSJ-UHFFFAOYSA-N	467.620	4.304	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC	4787224	QVYWLNHYOKJZMK-LIAVLPADSA-N	497.588	4.193	30	40	JIEB	
COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1OC	5741449	LPURVCWYIMXXEO-GXDHUFHOSA-N	486.568	4.328	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11859775	DAAZQDLJSVSWLL-WJCPARMISA-N	465.394	4.439	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)n(Cc2ccco2)c1C	17308157	NVZINIMFHGTZSD-IBGZPJMESA-N	452.580	4.299	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br	20561351	HRXFYAMIXLHVJV-OYYNGEPBSA-N	476.367	4.015	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974105	HBPHSTNYQOIJJC-FMIVOPDJSA-N	496.364	4.038	30	40	JIEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21	101261963	LPSNVXYIFHFTSR-PDHREVANSA-N	488.034	4.133	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	101317080	MIFDRWPYUWXSNJ-KEVQAALVSA-N	477.051	4.309	30	40	JIEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OCCCCCCC)=C(N)O2	102413909	XSSZFYSPRCRLNZ-KRWDZBQOSA-N	455.580	4.256	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102730749	HYVNQYXLIMKKFH-LFVOPCPISA-N	496.516	4.402	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102858059	LMWHYHFRVPYRFP-AYWGPLOBSA-N	473.485	4.401	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	102858528	YKJANQMZLXTUPF-UYTDBDHRSA-N	499.526	4.224	30	40	JIEB	
COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(Br)c1OCC#N	135948412	CMRKXZGNROJRTG-ALZKLBIISA-N	450.339	4.234	30	40	JIEB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1	222609419	OHWXEHPBVJIGHE-QGZVFWFLSA-N	488.009	4.333	30	40	JIEB	
C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	408571099	NMWRSOUPKOFLMK-LXISHSFJSA-N	488.931	4.359	30	40	JIEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3)c(Br)c1)[C@H]1C=C[C@H]2C1	409046989	LWBONQIBFUWBPN-PGKJETJZSA-N	451.320	4.169	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=Nc1ccccc1	409250188	PZZQSPPCYMDZOY-RMSOKJPDSA-N	470.547	4.188	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OCC#N	409355818	LOJIAQVQJKLBDG-HMAPJEAMSA-N	473.510	4.426	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O	409403422	LTOMKURAMQYTQQ-HNNXBMFYSA-N	477.904	4.460	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1OC)OCO2	1531326673	OIHNNQSVGGLSMQ-BCFXSHNWSA-N	458.312	4.292	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	1481172	VCODQJJJDRLCLA-IBGZPJMESA-N	494.525	4.038	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	9455688	RJTQRDGOZUFZIF-OAQYLSRUSA-N	459.414	4.282	30	40	JIEB	
C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)COC	11478535	RDHMNUXXDIONEP-HNNXBMFYSA-N	459.037	4.028	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1	13115789	URSPHQRDFSRFKD-MRUHUIDDSA-N	468.554	4.474	30	40	JIEB	
CC/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(OC)c(OC)c1	13389087	GDQDCPFOVWKNSW-TURZUDJPSA-N	453.591	4.096	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(F)cc1	13403477	JMNFFNANXFXXBG-LTUQMTLXSA-N	497.333	4.411	30	40	JIEB	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc(C(=O)O)c1	13893649	XCRIEQBFSSGXFD-ULJHMMPZSA-N	484.335	4.461	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC	16751554	LJYWHUCKKMXJHX-XMMPIXPASA-N	480.536	4.393	30	40	JIEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2cccnc2)cc1OC	44928692	PNGFHOQSPSCPLY-NRFANRHFSA-N	483.528	4.371	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(OC)c1OCC(=O)O	59247861	CSFXRDAEOARHMT-WQRHYEAKSA-N	458.923	4.432	30	40	JIEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)c([N+](=O)[O-])c2)c1	101410616	WTRFPJAZNHBUOF-OIEABDAFSA-N	451.351	4.324	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O)Nc1ccccc1	101791919	IBVOHOWGGFKBEP-XUKXGFMLSA-N	465.556	4.036	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102169758	ZYDVCATYKIQJEA-SBXHHDGASA-N	450.579	4.403	30	40	JIEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCCn1ccnc1	102880791	NAMIJQPNMVCZFG-ZHHPLPSFSA-N	457.486	4.150	30	40	JIEB	
C=CCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCC=C)[C@H](OCC=C)[C@@H]1O	239563226	YOJSECIIMJKBIT-MJLLELGHSA-N	480.601	4.245	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O	257379122	APMICFQMLNFXRZ-UMSNUABGSA-N	456.579	4.055	30	40	JIEB	biogenic
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	409145334	NTNMEBBRDJREFH-OYMQMEHPSA-N	473.326	4.381	30	40	JIEB	
COC(=O)[C@H](C)Oc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1	409291571	QFXHBYAGOBLSHL-AWEZNQCLSA-N	472.339	4.105	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)O)c1	1531304705	UZSTWLSXGNQMJZ-HJQVIKLGSA-N	458.312	4.018	30	40	JIEB	
COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	1457725	KFKFVMWHVPFRJL-FQEVSTJZSA-N	475.383	4.144	30	40	JIEB	
Cc1ccc(/N=C/c2ccc(N3CCC(c4ccccc4)=N3)cc2)c(S(=O)(=O)N2CCOCC2)c1	9138838	ZWRZPWHBLKHRNL-VFCFBJKWSA-N	488.613	4.381	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(OC)c1	9334402	ZHODFYPDOVCROE-AYWGPLOBSA-N	478.545	4.214	30	40	JIEB	
N#CCCn1cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c2ccccc21	9847356	FQSXVXXRVVWCNB-UHFFFAOYSA-N	490.564	4.086	30	40	JIEB	
Cc1c(-c2ccccc2)sc(NC(=O)COc2ccccc2C#N)c1C(=O)N1CCOCC1	13118121	RLLOGHSQAZFNBX-UHFFFAOYSA-N	461.543	4.085	30	40	JIEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccccc2N)NCCc2c[nH]c3ccc(Cl)cc23)n1	14671532	LAVJRTSNPSSRDV-UHFFFAOYSA-N	461.957	4.251	30	40	JIEB	
CCOC(=O)COc1cc(N/N=C(/C)c2ccc(Br)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	20073984	KBFDUUFPEXVVQK-JAIQZWGSSA-N	481.259	4.044	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	20437630	DZOOTESFOVSBFK-RUZDIDTESA-N	496.604	4.498	30	40	JIEB	
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]12	20466461	DWUIENCFGXFNKO-DNFKRXILSA-N	477.605	4.025	30	40	JIEB	biogenic,in-vitro
Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5cc(C#N)ccn5)CC4)cc3)sc2c1	25047069	RMCCALFLHHHIFA-UHFFFAOYSA-N	468.586	4.299	30	40	JIEB	
O=[N+]([O-])c1ccc(OCCOc2cccc(/C=N\NC(=S)NCc3ccccc3)c2)cc1	30734527	YTZFGPQLTHQMHR-UQQQWYQISA-N	450.520	4.051	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33664156	MTGDUZVFXWUVAN-GOSISDBHSA-N	493.633	4.186	30	40	JIEB	
CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	59408905	XCWBXZVGTMUFMX-JZXRBKDTSA-N	490.695	4.309	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1	102679739	FARHLKOMKTXXOU-IWUDECAASA-N	477.542	4.195	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)s1	224740458	AUPUWQZMHGFGHI-UHFFFAOYSA-N	474.633	4.213	30	40	JIEB	
CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	408617679	BDJXFIPVAKSIPX-OHTDUKGKSA-N	465.505	4.002	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC	408739447	WGZQZRYNPVFCAI-ODLFYWEKSA-N	460.939	4.491	30	40	JIEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C	409008511	XIWWNGAGCIFVBY-CFRMEGHHSA-N	479.449	4.284	30	40	JIEB	
O=C(COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)Nc1cccc(F)c1	409347061	NPDUFGPNGVMPQJ-UHFFFAOYSA-N	482.471	4.294	30	40	JIEB	
CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531385635	ZNZRAOZPDFIOHA-JFLMPSFJSA-N	486.484	4.184	30	40	JIEB	
Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)cc1	2344642	QQIZLOHNZSXNMN-UTTVZAIASA-N	471.969	4.003	30	40	JIEB	
COc1ccc(OC)c(/C=N/n2cnc3sc(Sc4ccccc4[N+](=O)[O-])cc3c2=O)c1	3191176	DSSOLWKMMFKRES-FOKLQQMPSA-N	468.516	4.417	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC	4765467	PDILVYXZBCURLS-AECOYVPUSA-N	467.562	4.184	30	40	JIEB	
Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1	8636174	FWASGRIPYJPQAQ-SXLOBPIMSA-N	462.648	4.185	30	40	JIEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	8834174	SFBVAJLRBOWRAJ-HBWMSEPRSA-N	485.008	4.266	30	40	JIEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9071231	JOAVWEXXFXMQAV-QHCPKHFHSA-N	463.509	4.478	30	40	JIEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1	9174341	IJKOTZBWKWAMCI-YDJIHCHBSA-N	469.335	4.179	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3)[C@H]2c2ccco2)nc1C	9184923	RULCSNCFWJFEDD-GOSISDBHSA-N	482.514	4.403	30	40	JIEB	
Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	9601198	WUGKNTMMRYLZOZ-HNNXBMFYSA-N	494.646	4.157	30	40	JIEB	
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1C	12273850	GXDBONHDWSYJMM-IMICAWDVSA-N	485.996	4.311	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)cc1	12554400	OHBONUKYHVDVHT-YFIXDKARSA-N	478.618	4.476	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	16806162	XXHSIZSTHSCMNS-SFHVURJKSA-N	462.443	4.284	30	40	JIEB	
CCCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2cc(S(=O)(=O)N(CC)CC)ccc21	21125298	VDFXTUXNHAZKFH-QHCPKHFHSA-N	493.699	4.013	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33613735	CMFPWPGCAXLVOA-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
C=CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OCC	36612803	JUPPCTQCBCEPTF-OAQYLSRUSA-N	499.951	4.357	30	40	JIEB	
C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2N=C(c3ccccc3)O[C@H]21	39339241	IGDWUWXIYTUDBF-AZSVPQILSA-N	452.510	4.278	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nc2nc(N3CCCCC3)sc2c1=O	44166822	VDTVWTQNSCNNCC-UHFFFAOYSA-N	455.609	4.069	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@@H]2c2ccc(Cl)cc2Cl)cc1	66088845	AULSOEGOGIRTGA-LJQANCHMSA-N	466.317	4.199	30	40	JIEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCn1ccnc1	97967101	DBYNMYYIJAXMJP-NRFANRHFSA-N	496.361	4.323	30	40	JIEB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1	226075876	ISMKTNKXTUEHOU-UHFFFAOYSA-N	483.977	4.244	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Cl	408898743	MJEWBTFFNGGSBS-RGEXLXHISA-N	452.894	4.197	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	409015142	YTKLOZBNKUWKGJ-UJFYRASASA-N	470.341	4.010	30	40	JIEB	
C=CCOc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	409094101	BXFRWXFSWKRVRN-RGVLZGJSSA-N	468.251	4.004	30	40	JIEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(N)=O)c(Cl)c2)C2=C1CCCC2=O	409225911	SQNRKGMWXQVDDT-UHFFFAOYSA-N	463.361	4.291	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OC)c1	409308364	XARBDAUXKBLRES-UHFFFAOYSA-N	450.720	4.361	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531385037	ROWLJCBIXMWGAP-AKBIMGJMSA-N	486.484	4.184	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	703170	ZSNSXUUDYLXNBX-DEOSSOPVSA-N	456.498	4.194	30	40	JIEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556866	WQSFJFNTNXVGNM-NDEPHWFRSA-N	492.572	4.001	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1F	9969629	HEEVOMYQHYZNDN-QHCPKHFHSA-N	461.493	4.074	30	40	JIEB	
Cc1nc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c(C#N)c(C)c1Cl	12372245	SOZGYUUAGLZMBL-UHFFFAOYSA-N	486.903	4.433	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)c(Cl)c1	12469965	JVEYBHIKFLIRDY-BXPXOOBPSA-N	452.319	4.282	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccs2)nc1C	13569153	SVFAUXWLKUGPDR-QGZVFWFLSA-N	484.555	4.481	30	40	JIEB	
C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	15838107	FBHGTDCPZKXFBW-DEOSSOPVSA-N	494.975	4.279	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccco3)[C@@H]2c2ccccc2)nc1C	16741880	DQYIPTVXYAOYIY-ZGKFYVQTSA-N	450.472	4.014	30	40	JIEB	
N#CC(/C(O)=N/c1ccccc1)=c1/s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	27515791	DZRIBCNCVNQADV-DZLBOJMASA-N	457.942	4.344	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634905	JWOPGXYVSQWCLB-ZBXZNTBBSA-N	454.923	4.006	30	40	JIEB	
C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OC	41078520	QKOLBPNRTLMPLS-NOHFHRCMSA-N	459.502	4.332	30	40	JIEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)cc1	41158129	BMZUHHODDMNFDE-SFHVURJKSA-N	464.543	4.480	30	40	JIEB	
COc1ccc(N(CC(F)(F)F)C(=O)CN2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1	95537682	WOWLUPLPROOUJD-UHFFFAOYSA-N	497.386	4.108	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	96301083	FMAHTLHUXAHQQI-XMMPIXPASA-N	457.530	4.425	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cccc2ccccc12	96306097	ZHXIHJJBLLSWPD-YKSBVNFPSA-N	495.564	4.304	30	40	JIEB	
COc1cc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)ccc1OCC#N	408633515	ZDWMCYIPWDCZII-ZDLGFXPLSA-N	472.910	4.262	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc([N+](=O)[O-])c1O	408938197	RYGNHFODTNJHJP-OFPPLWLTSA-N	457.508	4.340	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)OC)c(OC)c3)S2)cc1	408952969	NNYBTTKCUMCTJR-WOJGMQOQSA-N	476.938	4.191	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409350044	SIWNDGJWZYWKES-QHCPKHFHSA-N	477.634	4.042	30	40	JIEB	
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(Cl)c1	409405982	POCZBJHRFDANTN-GNTOHDJUSA-N	473.272	4.230	30	40	JIEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc23)cc1	2258197	IRBUDNFDNKFWSB-KBVAKVRCSA-N	478.556	4.338	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccc(C#N)cc2)cc1	9335527	YIOONQJCVXHYDQ-BUVRLJJBSA-N	465.491	4.112	30	40	JIEB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	9464881	IZATWLCADFEOAR-UHFFFAOYSA-N	491.525	4.239	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nnc1[C@H]1COc2ccccc2O1	12911984	ZHHDOSGRWWGFBH-OFNKIYASSA-N	498.605	4.482	30	40	JIEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	20444896	RLGIUQRNVNCZEX-SJPQPCSQSA-N	497.686	4.157	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)c(OC)c1	20569627	JHOZIYWWANHHPC-PPYUERFYSA-N	497.588	4.280	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	24148017	UKGRGXCASIVGLW-SANMLTNESA-N	488.584	4.242	30	40	JIEB	
Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2cccc(C#N)c2)n1	39960767	PBFVAUATZUVSIJ-OIKPOIBNSA-N	466.633	4.357	30	40	JIEB	biogenic,in-vitro
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	107975944	NKZVWUQEPNPVBR-UHFFFAOYSA-N	450.564	4.353	30	40	JIEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918712	JDITZWADFKGZGB-HLFSXAFTSA-N	484.637	4.057	30	40	JIEB	
CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	408617688	BDJXFIPVAKSIPX-UTNLWQBASA-N	465.505	4.002	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1O	408785300	YFUAGVKHRBMKTD-LICLKQGHSA-N	455.308	4.166	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC	408901533	YOXOEPFUXIKQDZ-HKWRFOASSA-N	450.491	4.105	30	40	JIEB	
CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC	409067215	PRNFQRSLIZANRC-KTZMUZOWSA-N	476.249	4.259	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409208479	CLERAVNCKTVXEW-HLNFITAXSA-N	454.976	4.380	30	40	JIEB	
COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC(=O)O	409281893	NIRIZUIRKQWUEU-UHFFFAOYSA-N	497.429	4.437	30	40	JIEB	
COc1cc(OC)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br	409283593	RBNNUXPMROLDDP-UHFFFAOYSA-N	481.144	4.129	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1Br	409332992	AALRSMVQPNZZKQ-MUSKMLDOSA-N	467.366	4.265	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1	1529454217	JAVFUNDHLIXWFG-PIQXZSTJSA-N	477.358	4.415	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O	8834272	FFLHGPCXZXISMU-RWUVGJFLSA-N	485.612	4.279	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1	9177811	WQKIGPQUJIEKOE-HSZRJFAPSA-N	461.493	4.256	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	9331262	KQCVUMIUVRSSJS-BUXKBTBVSA-N	463.471	4.158	30	40	JIEB	
C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2OC)nnc1-c1ccc([N+](=O)[O-])cc1	9588849	PLIXOZQAOBCUJM-UHFFFAOYSA-N	478.534	4.087	30	40	JIEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	14133462	ARVQVRMGBOLCAM-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C	17147581	KTYRDWZFNLXDJE-DEOSSOPVSA-N	466.578	4.265	30	40	JIEB	biogenic
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	33642534	SKMUZYJJLMUMPD-UHFFFAOYSA-N	472.954	4.214	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(Nc3ccccc3)n2)cc1	36047266	DGVHNBILEMBZOX-YDZHTSKRSA-N	487.436	4.327	30	40	JIEB	
CCC(=O)N1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1	58162831	BIDVJTQLLVUIRR-UHWBUFEVSA-N	451.519	4.009	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	222350657	XJWYJRIGKXLOAA-LIRDNITRSA-N	464.905	4.164	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O	409284946	VRWCFXDVBJNJHD-UHFFFAOYSA-N	471.536	4.471	30	40	JIEB	
COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(N)=O)cc1C(C)C	409292399	GQGBEGHYAVBFBU-UHFFFAOYSA-N	484.556	4.250	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409305008	LIOLLHXLRATPFK-MRXNPFEDSA-N	478.505	4.175	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1	409315302	IUKZRABFCUWGJS-AWEZNQCLSA-N	472.339	4.107	30	40	JIEB	
CC(C)OC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409406015	PQPOSUIOGXSITR-UHFFFAOYSA-N	486.484	4.184	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(Cl)cc1	409410370	VVGDIMCVUCVXAY-KLDKWKSESA-N	464.905	4.099	30	40	JIEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1	625729	USYSRXAZOIDPEE-IEBWSBKVSA-N	460.299	4.346	30	40	JIEB	
COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1OC	937276	OUOCNBBODZPNMU-IBGZPJMESA-N	485.606	4.497	30	40	JIEB	
COc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	9562833	ZRCDTQAEWSBUTP-ZHOULANPSA-N	480.590	4.118	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC	20149907	VLEKFECJWDNUJW-FQEVSTJZSA-N	457.596	4.079	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)cc1	20366922	ZBMVFYOOFTYJSJ-UODBTFMRSA-N	489.568	4.230	30	40	JIEB	
N#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4Cl)C3)s2)cc1	21335313	FSRJJCFVCXUMLQ-OAHLLOKOSA-N	469.979	4.347	30	40	JIEB	
Cc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2SCC#N)n1	22765407	YMUUKQIFHGDATM-UHFFFAOYSA-N	454.533	4.082	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	24117179	SSOBUASPABQQNW-RUZDIDTESA-N	478.589	4.489	30	40	JIEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(C)c(C)c1	58436412	FTEHOILRKHQJRE-XMVGPFMNSA-N	470.551	4.208	30	40	JIEB	
Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	59417901	QMIPEXKSSPEHLW-TURZUDJPSA-N	481.560	4.194	30	40	JIEB	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	96023898	UKCDPEQADUKCDH-NQNHUYFBSA-N	454.607	4.142	30	40	JIEB	biogenic
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1	96101685	OKNQSQVPOYNGEK-DEOSSOPVSA-N	475.545	4.349	30	40	JIEB	
CC/N=C(/Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	100092296	WTGBFFKAOXOXMO-INIZCTEOSA-N	497.907	4.406	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc([N+](=O)[O-])c1	102737027	ABCLDQRKKJDOBD-WZLGSTDNSA-N	493.560	4.072	30	40	JIEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1C	102873543	STGNNQBNRQPAAC-OBVHCKHUSA-N	479.920	4.088	30	40	JIEB	
C=CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409304243	KQPJWIRCMIJLMG-UHFFFAOYSA-N	477.702	4.476	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccc(N2CCOCC2)cc1	409388898	XQNUYEMCASDMEW-XFFGVCMQSA-N	478.574	4.058	30	40	JIEB	
COC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	1531383085	WVJOKQFEUAALIJ-MZJWZYIUSA-N	477.904	4.160	30	40	JIEB	
CC(C)OC(=O)COc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384920	PFFKHBKRQYFDEJ-STBIYBPSSA-N	484.556	4.342	30	40	JIEB	
COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	2393251	OWQJWKCHZOKTAT-XMMPIXPASA-N	490.478	4.047	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C(=O)OC	2645371	FSHGKFBPVFLQKU-UHFFFAOYSA-N	490.582	4.378	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nnc12	3291089	JKAUINZFJGUGAT-UHFFFAOYSA-N	484.379	4.032	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4762046	RVQLZXLEQJXUMT-YROCYRMSSA-N	469.578	4.430	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)c(O)c1	4764807	VMPFYXZSYACLCX-HRCLSFSHSA-N	497.588	4.280	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)c(C#N)c1C	8451099	RSKJKNLLFZOYKR-UHFFFAOYSA-N	454.577	4.371	30	40	JIEB	aggregator
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)[C@H](C(C)=O)[C@](C)(O)C2)cc1	8686041	LNGCPQVDISZYLW-KKUQBAQOSA-N	453.535	4.111	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	9242838	QXQLLXSHOACXKO-SFHVURJKSA-N	499.342	4.460	30	40	JIEB	
CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	9456490	RIERSXPBXADXFR-FQEVSTJZSA-N	494.500	4.347	30	40	JIEB	
O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F	9491044	ZPZMFNDYXOVZPR-OFAQMXQXSA-N	488.247	4.076	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1	9762437	CFTYILRFCDYAMM-QXJJSNKBSA-N	487.350	4.394	30	40	JIEB	
C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)c(OC)c1	13505976	QAPVAERUGPGDQT-AREMUKBSSA-N	494.613	4.389	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccs1	20219807	VWOUIJAONZVRCZ-NRFANRHFSA-N	452.580	4.014	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1[C@H](C)Oc1ccccc1	32604318	JFBXMHAJIRZCLR-KRWDZBQOSA-N	466.563	4.496	30	40	JIEB	
N#CC(/C(O)=N/c1ccc(Cl)cc1Cl)=c1/s/c(=C/c2ccccn2)c(=O)n1Cc1ccco1	33581490	RGNWSECSKRBSMS-CHBYPNEBSA-N	497.363	4.044	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	34694603	VLFMBTIKYBNOIK-QFIPXVFZSA-N	478.457	4.026	30	40	JIEB	
C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O)c1ccccc1	100093395	GPZYUPIULQBBTB-LDSYMWQGSA-N	477.389	4.109	30	40	JIEB	
COc1ccc(-c2cnc(-n3nc(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3O)s2)cc1	100553789	YKRYGMUMLGGXKD-WIYYLYMNSA-N	493.976	4.429	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	102728574	CXUYMSAWUBUBIR-JBCNATCCSA-N	495.557	4.277	30	40	JIEB	
O=C(COc1ccccc1F)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21	102942315	KHVQGWYTCTVBIR-DAFNUICNSA-N	487.272	4.238	30	40	JIEB	
C[C@@H](/N=C1\SCCN1C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1	103027305	HYQULNZJVRXSPC-BGQJIPHFSA-N	482.631	4.474	30	40	JIEB	
N#Cc1ccccc1COc1ccccc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408565493	KZJVWINTGUGMRU-IWEUKVTLSA-N	480.524	4.192	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC	408931769	QBOZRGQVOTYGKH-MFKUBSTISA-N	491.382	4.377	30	40	JIEB	
C#CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I	409066597	NNMNKHICHNZJIN-MHWRWJLKSA-N	478.673	4.054	30	40	JIEB	
COc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Br	409070528	BZRRMVSAVMIJRF-UHFFFAOYSA-N	474.351	4.346	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc2c1OCO2	409283390	PRKQJCQKWZTSLT-UHFFFAOYSA-N	458.312	4.076	30	40	JIEB	
Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(Cl)c3)n(-c3ccccc3)c2=O)cc1	2221864	CWLONOHJSNOJRT-PPEQAPDZSA-N	471.969	4.003	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1ccccc1	9119842	HSDATZUBTNLUQI-UHFFFAOYSA-N	497.646	4.037	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccc(N2CCOCC2)cc1	9778638	YHZIKYVZAVHMFY-GOSISDBHSA-N	452.624	4.184	30	40	JIEB	
O=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14359230	FCNHEWDPFVPUTK-UHFFFAOYSA-N	474.633	4.278	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1	16733153	IJLJCBSBKASXIL-QHCPKHFHSA-N	452.526	4.311	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2Br)cc1OC	18200716	SUWXIGLHCYNQDY-LRTDBIEQSA-N	496.365	4.056	30	40	JIEB	
C=CCOc1ccccc1/C=C1/SC(=O)N([C@@H](N2CCOCC2)C(Cl)(Cl)Cl)C1=O	20266035	JRUJQYPMOHIOCL-OKACTXMXSA-N	477.797	4.316	30	40	JIEB	
Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc1S(=O)(=O)Nc1ccc(F)cc1	22196262	SWUJEMZCYLJDOP-CQSZACIVSA-N	487.534	4.052	30	40	JIEB	
COc1cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)ccc1OCC(=O)NC1CCCCC1	36612564	UFSUREVTTFABOD-OEAKJJBVSA-N	472.545	4.201	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1	101287998	HYNZBJLUCYLPNI-ZHHPLPSFSA-N	461.493	4.099	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	102485485	NUDFITYZWMVMPK-ZHHPLPSFSA-N	478.980	4.208	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1	102541092	UGVHWSKEPHPCOR-IUKMQXEJSA-N	492.616	4.055	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1cccc(Br)c1	408591922	WLWAFYFDUBTJRV-AJPRLUCXSA-N	452.352	4.388	30	40	JIEB	
N#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl	408785743	YSAKTPJZZFOWGZ-NTUHNPAUSA-N	450.665	4.216	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	408982121	GALCQHUNXHUKPI-BOPFTXTBSA-N	485.334	4.251	30	40	JIEB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O	409063928	AUFNPUDXHBXLLU-BFTVFPACSA-N	459.527	4.468	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OC	409072170	IXTHKNGHWLGIBO-UHFFFAOYSA-N	465.546	4.320	30	40	JIEB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O	409245395	SDXGRWUDQNOMDU-BUVRLJJBSA-N	480.524	4.231	30	40	JIEB	
NC(=O)Cn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21	409294659	BXBYDJZXAQDCCM-UHFFFAOYSA-N	489.457	4.405	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(OC)c1	409314827	SQGZWQYWRPTGNE-UHFFFAOYSA-N	499.365	4.303	30	40	JIEB	
Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1283242	OISBUQPRROXODK-MUFRIFMGSA-N	454.534	4.375	30	40	JIEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(N2CCOCC2)cc1	3176722	PTKXXKCLDULWOK-UHFFFAOYSA-N	452.967	4.017	30	40	JIEB	
COc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cccs1	9126150	RZWZBZNGXFVVQL-UHFFFAOYSA-N	453.593	4.439	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9373716	FGKVZKPJBFYXBV-HSZRJFAPSA-N	472.453	4.145	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C	19928768	JBYFCUIZMFHNEE-HSZRJFAPSA-N	452.526	4.229	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Br)cc1	20149916	YNGULZWWJIGHET-SFHVURJKSA-N	492.439	4.443	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(O)c1	20309704	OIVKUSDCRQYPLJ-HSZRJFAPSA-N	452.551	4.054	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cc([N+](=O)[O-])ccc1C	101223321	NUNOYKBRNARQPJ-ZPKJPUMHSA-N	466.519	4.252	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1OC	102859773	SIYQRCLFUQUJRV-ZHHPLPSFSA-N	478.545	4.214	30	40	JIEB	
O=C(C[C@H]1S/C(=N\S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1	102921463	SEUXQQCRRPZVCH-JEBJBBSMSA-N	477.633	4.098	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225644565	NFLXPDWGURTEPA-NNMXDRDESA-N	494.407	4.160	30	40	JIEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21	408604205	HSRDRDYHRWZQFU-UHFFFAOYSA-N	465.724	4.226	30	40	JIEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)c1C#N	408730217	OZJWLUBJFPVWAJ-ZMFRSBBQSA-N	461.478	4.350	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCC(N)=O	408914640	VLCBKMXBZMJNDG-HFKVMNANSA-N	453.564	4.270	30	40	JIEB	
CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccccc1	408961911	PILGZGCKNNMFRF-MLSYBWHESA-N	474.586	4.124	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O	409126517	BUTAIYOZZYCCFY-ODLFYWEKSA-N	481.961	4.324	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O	409313052	BBMZJAOHAZUETH-UHFFFAOYSA-N	483.322	4.304	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)ccc1OC	863410	DJGONRQFWGATQI-MRDQGFSESA-N	493.556	4.256	30	40	JIEB	
Cc1ccc(NC(=S)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1	2649934	WJSXHQNSHZYUGJ-CVKSISIWSA-N	492.586	4.166	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccs1	4763755	SYBRBABYWVSVAT-JOGUKUGOSA-N	481.570	4.113	30	40	JIEB	
Cc1cccc2c1[nH]c1nc(N/N=C\c3cc(Br)cc(Br)c3O)nnc12	8397172	NGLCXXSVNNILTC-SCDVKCJHSA-N	476.132	4.491	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1[C@H]1COc2ccccc2O1	8900205	MSFDWVLBHQHJOS-SIKLNZKXSA-N	462.575	4.263	30	40	JIEB	
N#Cc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2-c2ccccc2)cc1	9264952	IXPYUPARKRAZQW-UHFFFAOYSA-N	471.517	4.434	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)SC1=S	9310508	IQLZWWAZAZXOAJ-DEDYPNTBSA-N	454.573	4.408	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	9359451	LSNONDKMORIFLC-UWJYYQICSA-N	457.910	4.115	30	40	JIEB	
COc1ccc(-c2nc(C)c(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)s2)cc1	12882128	DJLVXGOERGTYGQ-NRFANRHFSA-N	450.539	4.289	30	40	JIEB	
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1	13681439	WTLUGRASJMFOSF-QHCPKHFHSA-N	484.961	4.500	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@H]1c1ccc(OC)cc1OC	20102122	RUFVWHPMERHXFX-XVUVRGGJSA-N	464.562	4.024	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20262956	FDNGHJLVFKOANV-HSZRJFAPSA-N	484.980	4.038	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634702	AIVNJZQTNCBTFI-ZKACAFABSA-N	489.833	4.491	30	40	JIEB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)cc12	35307926	YDCUMEQNLZYEGR-UHFFFAOYSA-N	497.577	4.257	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1	37223945	WRNJHSXRDSYLPA-FRGLQRNOSA-N	465.571	4.462	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287502	REWXRPDEUQBPMU-WOOAAIBNSA-N	463.471	4.242	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1	103370687	HDTRTJLAQXWXPL-QFZQUOIQSA-N	451.548	4.029	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC	108025505	CDURPTYFHIPGGA-CJLVFECKSA-N	474.582	4.220	30	40	JIEB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1	226050545	YQVSCYMRPBEYHM-UHFFFAOYSA-N	469.950	4.363	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702991	ZLKCNMSGJWCXNC-JOCHJYFZSA-N	484.505	4.093	30	40	JIEB	
COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cc(Br)c(OCC#N)c(OC)c2)S1	408801394	AMQYTFQLEZHXBW-UHFFFAOYSA-N	489.371	4.440	30	40	JIEB	
C#CCOc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409297921	YATRLJFOFUVPHA-UHFFFAOYSA-N	460.490	4.255	30	40	JIEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc2c1OCO2	409306652	PTCKJAQDQHZVBW-UHFFFAOYSA-N	469.453	4.438	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1	409316987	NHVNJSVOHCOOLM-CYBMUJFWSA-N	488.338	4.027	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409361448	RXQQIOAAQLNZDE-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1	9344006	OQGHXSNGMPKSIM-LQNQUEJISA-N	455.522	4.089	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc3c(cc2OCC)C[C@@H](C)O3)nc2ccsc2c1=O	11656527	HXBZPUJPPAAWCX-CYBMUJFWSA-N	457.577	4.097	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)n(C2CCCC2)c1C	12470704	KDPPZRCOLLYQKP-UHFFFAOYSA-N	465.550	4.366	30	40	JIEB	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)n2nc(N3CCOCC3)c(C#N)c2N1	13112505	XAMSHPCDICUPKR-QFIPXVFZSA-N	474.952	4.172	30	40	JIEB	
COc1cc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccncc2)C4=O)cc(OC)c1OC	13690066	KHBMMFGYPHPCCN-FBHDLOMBSA-N	460.486	4.076	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nn(CN2CCC(c3nnc4ccccn34)CC2)c1=S	14245594	DZDVLSQOMKWETI-UHFFFAOYSA-N	475.622	4.367	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(O)c2)cc1OC	15920307	XSAGYYXGTKXLMQ-DEOSSOPVSA-N	477.488	4.370	30	40	JIEB	
Cc1ccc(-c2csc(NC(=O)[C@H](C)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)n2)cc1	23146621	CQMNIJINQIONFF-KRWDZBQOSA-N	488.573	4.387	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506523	JLCGEGLQUGSAEE-KTYKEXHDSA-N	488.475	4.372	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1	101313972	BSVMMYHBEUUGHD-IUKMQXEJSA-N	484.508	4.040	30	40	JIEB	
C=C(C)C/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc(OCC)cc1O	102928175	XZXHNDZVRDSHAQ-RFQBFJCDSA-N	464.547	4.011	30	40	JIEB	
CC(/C=C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104183189	BVQMLBNJBLHBPC-DXJYVJHPSA-N	472.374	4.151	30	40	JIEB	
CSCC[C@H](NC(=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(=O)O	118918786	ANTSSEGIZVIIFB-WRCVXQABSA-N	492.682	4.005	30	40	JIEB	
COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1I	408719580	XLFLPNJLKMZKGN-UFFVCSGVSA-N	479.343	4.141	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCC	409070795	OYJHOYKPGQFYFP-RCCKNPSSSA-N	464.518	4.278	30	40	JIEB	
C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC	409073913	OANOFXADXYAVQA-UHFFFAOYSA-N	489.568	4.324	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOC)C2=O)cc1Br	409126477	OLIGDINDUBGPRP-LCYFTJDESA-N	477.174	4.459	30	40	JIEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1C	409205434	ILJJSYBUSJWAMV-CLFYSBASSA-N	450.292	4.352	30	40	JIEB	
CCNC(=S)N/N=C\c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1	409208240	BFRJGXMHDTWIPV-JJFYIABZSA-N	483.375	4.005	30	40	JIEB	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)ccc1O	604406378	UFCSDTYQCKEWFX-CMBCABCVSA-N	474.465	4.475	30	40	JIEB	biogenic
C=CCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2	2113555	RABTZPHNEZTNGC-HSZRJFAPSA-N	462.531	4.495	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1	2398594	XAHSXMKCMOSJGP-UVHMKAGCSA-N	456.531	4.049	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(c3ccccc3)c3ccccc3)nnc12	3294457	ONGIIJNPTUYBSD-UHFFFAOYSA-N	481.581	4.228	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3	3340912	CSUXZMJPWJNWKG-VWLOTQADSA-N	480.659	4.336	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1	9008145	ACFOSRQNIMCUER-NXLSWJSLSA-N	465.594	4.188	30	40	JIEB	
CC[C@H]1CSC(Nc2ccc(/C(C)=N/NS(=O)(=O)c3ccc(Br)cc3)cc2)=N1	9445166	OIOGLUSDGMUGKG-OHHQFBAHSA-N	481.441	4.445	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(O)cc3Br)S2)cc1	15932050	JUVHSQMIKWMPDM-RQZCQDPDSA-N	477.336	4.232	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@@H]2[C@H]1CC=CCC1	16577950	VEDYPZLIGYISIT-UZTOHYMASA-N	473.621	4.369	30	40	JIEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057211	JVXLLDJMCSPETD-RUZDIDTESA-N	478.589	4.083	30	40	JIEB	
CN(Cc1ccccc1)C(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	32933156	VUEDGYZYLOOPJB-UHFFFAOYSA-N	454.555	4.285	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	33691544	KVOBPTPXMJJCEO-HGMMTPDKSA-N	489.568	4.442	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	101287063	DZCJFLANGLRCPD-IUKMQXEJSA-N	486.524	4.286	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C	102882248	YYCUMNCOMXOPHQ-BUANBSPESA-N	495.620	4.089	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1C	102928249	JFMUBDYXDAWJAB-NXLSWJSLSA-N	465.594	4.332	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	108285308	DOLUFAMRBVFWML-NRFANRHFSA-N	467.570	4.461	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)S2)cc1	408892384	AWXZSSKVPWPOFC-JCMHNJIXSA-N	496.566	4.363	30	40	JIEB	
CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1sc(C(C)=O)c(C)c1C#N	409387159	ZXNMBMVMTZMIRE-UHFFFAOYSA-N	473.555	4.191	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1	409405474	HGHAJDWLBMOINV-HZVDNRATSA-N	469.856	4.107	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccccc2)nc2ccc(I)cc2c1=O	1241669	UJNIBZHVGYBZLC-UHFFFAOYSA-N	462.312	4.162	30	40	JIEB	
C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1	9562529	JNFNKJWIZJNYKS-UHFFFAOYSA-N	493.589	4.196	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCCC)cc2)cc1	16735013	NYWBWOZPQOOION-HSZRJFAPSA-N	451.519	4.265	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Br)cc2)cc1OC	18198043	ZJPGKJYOLLWBPR-QRQCRPRQSA-N	481.350	4.474	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1	20132251	PEFHAWJZCMWVSJ-OAQYLSRUSA-N	471.623	4.469	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	20219876	TXGHQFYNUBNMQZ-JOCHJYFZSA-N	493.516	4.270	30	40	JIEB	
N#Cc1ccccc1CSCCNC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	26458916	IJLMHFXVFYVRPF-NRFANRHFSA-N	491.444	4.318	30	40	JIEB	
Fc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1	59418278	WSTGXQFCBXECSK-WPWMEQJKSA-N	461.545	4.236	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)ccc1Cl	100181900	YSGBUGGZJUTBAQ-NOFDRFTKSA-N	452.894	4.308	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1	101062522	AKUHMDGINIFDLB-YDJIHCHBSA-N	484.325	4.297	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)c1ccccc1	101317461	WRJXDSQACVHMEK-SDMCOGSRSA-N	478.595	4.181	30	40	JIEB	
CCOC(=O)[C@@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1)C(F)(F)F	101537980	HNFCSRVOBXMQPT-LBPRGKRZSA-N	473.263	4.079	30	40	JIEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1	102680398	VGALIEDLPRKHCW-IPJJNNNSSA-N	457.578	4.087	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1	102894441	RQZKABQIIIBJKY-NPJIAGGLSA-N	495.572	4.341	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102896494	MYOIRRXWMXSYNL-IUKMQXEJSA-N	488.540	4.453	30	40	JIEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)o1	107820063	WWNHMBPKRCIDTM-QRVIBDJDSA-N	494.507	4.342	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O	257379123	APMICFQMLNFXRZ-ZBUNXTIESA-N	456.579	4.055	30	40	JIEB	biogenic
COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C1=O	408995465	AIMMONSQVXXSQG-BKUYFWCQSA-N	468.937	4.121	30	40	JIEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O	409189334	JKNWIYZSBNLLKA-HMMYKYKNSA-N	496.947	4.202	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2	409402045	CUJYTCSNUJSZGB-BSWISCRUSA-N	494.931	4.187	30	40	JIEB	
C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	1873063	KGURXCNSWFBEOQ-YEVVNVGGSA-N	494.555	4.211	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)o2)nc1C	6144032	XBXOQQAVCTYUBR-HNNXBMFYSA-N	458.517	4.374	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C	8740914	RBLDJIXZBWDMJL-IBGZPJMESA-N	478.526	4.420	30	40	JIEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccs1	9350912	JRPISBKELAHKPZ-AYWGPLOBSA-N	462.571	4.310	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	9463630	WNNOLAJVJCWUKU-RUZDIDTESA-N	486.524	4.420	30	40	JIEB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O	13881297	MRQAVBRWSSLWTJ-LICLKQGHSA-N	479.327	4.422	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1	20219481	YKYNWLQFHFRCGO-NRFANRHFSA-N	487.394	4.378	30	40	JIEB	
Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3cccc(Cl)c3)nnc2N2CCOCC2)cc1	27925065	JZONALGAHPNSLP-UHFFFAOYSA-N	497.024	4.105	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1[C@@H](C)Oc1ccccc1	32604316	JFBXMHAJIRZCLR-QGZVFWFLSA-N	466.563	4.496	30	40	JIEB	
N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(F)cc2)cc1	32954560	IYWQXYPCWIKQRJ-UHFFFAOYSA-N	458.518	4.381	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC	37223914	BIBPPIQFHLCOFM-AMDXRBSFSA-N	489.568	4.409	30	40	JIEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)c(F)c1	62736117	XQWDMOZRDHBEIH-UHFFFAOYSA-N	487.579	4.127	30	40	JIEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(OCC)cc1	66091539	DDMDCPQEKYXICA-QHCPKHFHSA-N	453.535	4.489	30	40	JIEB	
COCCn1c(Cc2ccccc2)nnc1SCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	100957948	UTKGWESUQRHQKO-HAVVHWLPSA-N	462.619	4.488	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC	102540041	PTRDVZBNFRXXIF-HOGKFDNTSA-N	487.936	4.424	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735194	NFUWFYIAGJRJEI-IIHDFJPDSA-N	469.541	4.093	30	40	JIEB	
C[C@H]1CCc2nc(S[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c(C#N)cc2C1	103128966	WMHXPURTMZRIJN-KPZWWZAWSA-N	456.365	4.265	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)SC1=S	408571588	BTCYHQLUOQOHAE-UNOMPAQXSA-N	458.536	4.239	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC	408805856	HYEMUJHULAURMY-GZTJUZNOSA-N	452.894	4.034	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C(\O)c2c(C)c(/C=C/C(=O)C(F)(F)F)n3ccccc23)cc1	3193897	WOFOTXHAVLLRLC-ZHACJKMWSA-N	450.438	4.394	30	40	JIEB	
NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12	3226141	SZFZMWZBYWWSOZ-UHFFFAOYSA-N	454.917	4.412	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(CC)cc1	9672914	NZKVCJDZCQWMLF-GJULWVSJSA-N	471.619	4.158	30	40	JIEB	
CCOc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nnc2-c2ccncc2)cc1	9981788	XCECHTMDXNDOTO-UHFFFAOYSA-N	462.560	4.392	30	40	JIEB	
O=C(NC1=C(Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1	12524601	CDNZEVLLWPFIBS-UHFFFAOYSA-N	460.873	4.244	30	40	JIEB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1C	12607550	MAZQIPCQSFDAHQ-OAQYLSRUSA-N	461.587	4.021	30	40	JIEB	
COc1ccccc1N(CC(=O)Nc1ccc(C#N)c(Cl)c1)S(=O)(=O)c1cccs1	12804800	GDXYAQXCIPYYNZ-UHFFFAOYSA-N	461.952	4.116	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC	13575723	UZIRKFUOUXTQGN-OAQYLSRUSA-N	470.485	4.046	30	40	JIEB	
CN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1	16188911	KCTYJQJLYYYYLK-KFLOGIKRSA-N	488.569	4.246	30	40	JIEB	
CC(=O)Oc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4ccccc4oc3=O)c2C#N)cc1	20840449	FRYMQFOPGFWUBF-UHFFFAOYSA-N	496.504	4.081	30	40	JIEB	
N#Cc1ccc(CN2CCCN(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)CC2)cc1	23753743	OXBAOSPLMDFLTB-UHFFFAOYSA-N	465.557	4.133	30	40	JIEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccc(OC)cc2s1	32579372	FOMVXEYMXBXCTA-UHFFFAOYSA-N	451.577	4.404	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21	68713142	BYPGYNJJVQKNOZ-QTOANSKZSA-N	461.901	4.476	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1	102703300	PNEPVCHVJUTAPO-NPJIAGGLSA-N	472.541	4.427	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2C)N(C2CC2)C1=O	102961024	OJAOIUPZKKOGLN-MAVBTGMRSA-N	454.508	4.035	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c1	102962421	DTQWQEWEZCFKNS-MPWQWIRHSA-N	497.617	4.460	30	40	JIEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(Br)cc1	409358642	MVGWHVACXQKBHO-UHFFFAOYSA-N	480.318	4.334	30	40	JIEB	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCO3)C4=O)cc1O	1081803253	AZNXCXKTVQCQOG-HGFPGGDJSA-N	458.422	4.187	30	40	JIEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(Cl)cc3)c2c1=O	630222	PPVVQGGMQMVODB-MRXNPFEDSA-N	476.023	4.352	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1OC	8817336	PAMHDJJTTUNFOY-NPJIAGGLSA-N	496.604	4.174	30	40	JIEB	
O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1O	8826561	SGPLXRGMRTWXNF-YSURURNPSA-N	475.396	4.005	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	8837970	FESZJLPSXVPEPT-DEOSSOPVSA-N	474.513	4.276	30	40	JIEB	
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	9059199	HPVUBBCHWWXHQA-MGZHSMRGSA-N	496.589	4.129	30	40	JIEB	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1S[C@H](C)C(=O)Nc1nccs1	9263794	KRLWFOHTXKOALC-OAHLLOKOSA-N	455.609	4.498	30	40	JIEB	
CCCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21	10059119	HINZWPKCIMTLIX-ILHLOOHCSA-N	472.335	4.185	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)cc1	15920456	FPGAUYYAQLELLV-VWLOTQADSA-N	483.524	4.401	30	40	JIEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OCC#N	32707739	LIFZFXBIWHYJFV-JMIUGGIZSA-N	464.232	4.013	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	97955204	JUYRORHXIKTYJM-AFMDSPMNSA-N	499.567	4.440	30	40	JIEB	
O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1	100025092	DIGDOSGAIRCGBB-BUVRLJJBSA-N	454.324	4.461	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310469	RQYXEGHFOLSOEG-ZILRHYJXSA-N	493.050	4.363	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	101313904	DSJHEWNKMAMIJO-MRJHHRETSA-N	476.510	4.105	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1	102534494	IRBWMGWQWVSBBA-UVDRRRQGSA-N	474.605	4.314	30	40	JIEB	
CCOC(=O)c1c(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3)C2=O)sc2c1CC[C@H](C)C2	113481212	NESSHPMMYDLZDN-KSSFIOAISA-N	496.614	4.364	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1ccc(Br)cc1	408587399	FRKFKSNNVFHTIU-AJPRLUCXSA-N	452.352	4.388	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OC	408777203	WHYGJGAVLSVBRS-GZTJUZNOSA-N	455.308	4.161	30	40	JIEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1C	408848431	YWHKTVBGYKLTLK-ZVHZXABRSA-N	451.482	4.421	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)ccc1OCC(N)=O	408913307	SSGKUQYQHGAOLO-GQKMNLJRSA-N	453.564	4.190	30	40	JIEB	
O=C(O)COc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O	409287615	XFAGDDILNGRPHG-UHFFFAOYSA-N	467.403	4.428	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)CC	409346305	JVSRGVWKNBXWTO-ZDUSSCGKSA-N	460.328	4.323	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409357740	JQGASRRLRCLUSK-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(F)c1	1460085	UUZAIKJWCKNSEZ-XDCJIHQESA-N	455.526	4.315	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	2082995	MRJLBWKAGPYOSF-HXUWFJFHSA-N	462.340	4.163	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccccc1F	4767572	KBIQBJRBQVMMRJ-AECOYVPUSA-N	463.505	4.182	30	40	JIEB	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1cn(C)c2ccccc12	9096325	YENVSITVBZWECK-UHFFFAOYSA-N	459.575	4.420	30	40	JIEB	
Cn1c(SCCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H]1COc2ccccc2O1	9335611	VKCOTIZMAMDWFM-GOSISDBHSA-N	481.603	4.260	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-]	9483420	YUYLAUADEXRMRW-YDZHTSKRSA-N	459.911	4.448	30	40	JIEB	
C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3ccc(F)cc3)CC2)C1=O	19911685	KIIQMMFSVWOHTA-CJLVFECKSA-N	453.539	4.207	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634326	SYSBEWDOANTACJ-GSXJYVHKSA-N	489.833	4.491	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(C)C1=O	33665509	ILUCLCLYFZGHHA-XFKFKZEQSA-N	485.359	4.482	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2ccccc21	68713235	LGUQKBLADYTFAZ-QIVQCRJZSA-N	491.927	4.355	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1	102803688	VBEFJESYDTYJSH-NHFXJNLRSA-N	465.531	4.269	30	40	JIEB	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102884636	ZNFNRIPAOWSBET-SBXHHDGASA-N	481.545	4.095	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1	102892291	HMCSIAVNOIEIEZ-IUKMQXEJSA-N	455.510	4.431	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102918923	IWXLXBQXYLWOKE-IADYIPOJSA-N	459.937	4.414	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)c1	408614601	FDPNPJCJRXROND-UHFFFAOYSA-N	466.559	4.484	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1	409061058	ZYIXYWXTGSJMDE-LJGHCASMSA-N	468.531	4.339	30	40	JIEB	
N#Cc1c(/C=C\c2ccc(Br)cc2)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O	409193533	FLVAZDOOHHYTAW-KMKOMSMNSA-N	456.683	4.389	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	409360546	QVSHXJYOXGGKLO-UHFFFAOYSA-N	463.607	4.359	30	40	JIEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccccc3Cl)c2c1=O	630219	DZTBIEKDPDVQEX-AWEZNQCLSA-N	476.023	4.352	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc2c(c1)OCCO2	3398673	YOFFAVFFHDRIJL-UHFFFAOYSA-N	451.548	4.352	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2OCC#N)C1=O	8396225	PJXWTHZRWNWYKA-AQTBWJFISA-N	468.918	4.104	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)ccc1OC	8816831	IOZKCKUQQJVVSF-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	8838117	ZJEVJGYITCRAAT-QFIPXVFZSA-N	481.574	4.411	30	40	JIEB	
C/C(=N/Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccccc1	8872749	ZZIVMMQLWZAZDE-DICXZTSXSA-N	468.359	4.050	30	40	JIEB	
CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)S1)c1ccccc1	9059185	HRPUJJSWLDWOMQ-ZVSYKFGMSA-N	453.524	4.106	30	40	JIEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(I)c(O)c3)S2)cc1	9323739	GVKVWPAREAMDIS-MHWRWJLKSA-N	466.300	4.287	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)CC)c1ccccc1Cl	12491542	NEHMJFKRHOWZGJ-JOCHJYFZSA-N	474.989	4.416	30	40	JIEB	
CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1	12529335	YFYHHGRMMUCSBP-HZHRSRAPSA-N	470.507	4.249	30	40	JIEB	
COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)NCc3ccc(OC)cc3)cc2)cc1	13101846	IPSSCJKAHAJKGJ-JVWAILMASA-N	463.559	4.059	30	40	JIEB	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1\s/c(=C/c2ccccn2)c(=O)n1-c1ccc(Cl)cc1	13139821	MHYIXUZXPVMJJU-UPTQXBGWSA-N	496.979	4.123	30	40	JIEB	
COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC	14605652	XWLZJEXILLZLFC-SANMLTNESA-N	463.578	4.074	30	40	JIEB	
C/N=C1/S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C(=O)N1C	15226998	LAXBACUWDTUKLY-PQUPTFKKSA-N	478.343	4.138	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1	20228732	SJURGTFKUAQVRQ-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
CCOc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)ccc1O	59959516	TUOBDOKIZCDYKT-UPJKQUEQSA-N	474.517	4.466	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2ccccc21	68713240	LGUQKBLADYTFAZ-WOHYUNQLSA-N	491.927	4.355	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2OC)cc1	78547231	IBWXHILVOZSEJQ-QHCPKHFHSA-N	453.535	4.487	30	40	JIEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1OC	95099936	SHUXZEWMAHNMCV-NRFANRHFSA-N	475.545	4.392	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Br)cc1	102535756	PXQVNRDATWVZPP-YDJIHCHBSA-N	484.325	4.297	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	102560737	FGTJGKJDCYJLNB-AYWGPLOBSA-N	469.534	4.038	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102866289	PUCZBRZEJVFRKC-NEMSTITPSA-N	493.556	4.042	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918642	BEHVDOBUKFSOBR-WEOXEKDZSA-N	475.633	4.398	30	40	JIEB	
COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)=O	409302302	CUOZBXBGPCLEGL-UHFFFAOYSA-N	458.312	4.099	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)cc1	409316769	QWMUZUJYUHPFML-HNNXBMFYSA-N	486.366	4.324	30	40	JIEB	
C=CCOc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384421	HFLRFIXONWILND-WGOQTCKBSA-N	456.458	4.427	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1	8857914	UMDGWXRSDKSNFR-DEOSSOPVSA-N	456.498	4.434	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1	9045066	AKMNZTXWKAHMGY-NXLSWJSLSA-N	450.579	4.330	30	40	JIEB	
N#C/C(C(=O)Nc1ccccc1Cl)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1	9346273	FHXYHNSTEGRWFV-MZKMMCJKSA-N	483.980	4.359	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	9359463	FVIRYWSXOUXQJH-RUZDIDTESA-N	496.604	4.269	30	40	JIEB	
C#CCOc1c(I)cc(/C=N/Nc2nc3ccccc3s2)cc1OC	9762550	FHLSORIMGNBIDW-RGVLZGJSSA-N	463.300	4.368	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1	9953021	LVSKHOMYIWUQPU-UHFFFAOYSA-N	494.623	4.043	30	40	JIEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2c(s1)CCCC2	15969036	RSKNIUIWUNTMAD-UHFFFAOYSA-N	459.637	4.419	30	40	JIEB	
N#Cc1c(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc(-c2ccccc2)c2c1CCCC2	20827542	IWZPBEPCIZWBSN-UHFFFAOYSA-N	467.529	4.370	30	40	JIEB	
CN(CC(=O)Nc1ccccc1-c1nc2ccccc2s1)S(=O)(=O)c1ccc(C#N)cc1	22964099	COAVSSAEEPNERW-UHFFFAOYSA-N	462.556	4.094	30	40	JIEB	
O=S(=O)(/N=C(\Nc1cc(N2CCCCC2)ncn1)C(Cl)(Cl)Cl)c1ccccc1	26771051	HWAQYWYRILKZDK-UHFFFAOYSA-N	462.790	4.036	30	40	JIEB	
CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)c1	35311826	IGXABJLIKKJJMG-UHFFFAOYSA-N	451.504	4.363	30	40	JIEB	
C[C@@H](CC#N)Sc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C	65453282	OZOCPYLQAXDXIZ-GKVSMKOHSA-N	462.575	4.408	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)s1	225393014	ZTCQTFICNATTSR-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Br	408901148	WIAGOMREXXRHAD-RGEXLXHISA-N	497.345	4.306	30	40	JIEB	
C/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1C	408930566	YVIDGMIOJLASQA-DNCSRFGUSA-N	462.325	4.468	30	40	JIEB	
O=S(=O)(Oc1c(Br)cc(/C=N/O)cc1Br)c1ccc(Cl)cc1	409067222	CASUOBTTZGFABU-REZTVBANSA-N	469.538	4.441	30	40	JIEB	
CCOC(=O)COc1ccccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O	409314261	FKGWEMNHQSQTRN-OAHLLOKOSA-N	486.366	4.497	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1	409331616	ORJFBQFYZHCVKR-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O	409346302	MHGXKPDJNCNVHB-LDADJPATSA-N	479.396	4.309	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H]3CCCN4CCCC[C@H]34)C[C@H]1C)C2=O	604405204	MXELYSDPGIWZBO-DCWOWMSHSA-N	489.012	4.018	30	40	JIEB	biogenic
CCOC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC	1531382816	NFQLFSGXVXWDEU-OGLMXYFKSA-N	471.513	4.286	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	707355	ACTRFBJHLBZIQS-FPMFRTRJSA-N	472.338	4.373	30	40	JIEB	
COc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)cc(OC)c1OC	1243355	RBPOKTMUIKFVED-JFLMPSFJSA-N	459.502	4.192	30	40	JIEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)c1	1293630	CBHSGHSGNNBANA-HLGQQVFSSA-N	462.369	4.438	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC(C)C	4761595	LZPZMSQHAQRFAK-GNSUPJDDSA-N	455.551	4.038	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9420025	YSKXAYGOABZNDQ-UBVSJIKJSA-N	464.653	4.437	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(-c3ccc(F)cc3)o2)c([N+](=O)[O-])c1	12650232	RESFWWYSQXEVFF-OEAKJJBVSA-N	460.487	4.470	30	40	JIEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1	15279534	BBIGMFMVTILXRN-UHFFFAOYSA-N	458.440	4.162	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1	102486336	WGKHLERIZYYBMB-XTNNDJGYSA-N	477.948	4.372	30	40	JIEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102717323	ZEUZOVATSPSBNL-NPJIAGGLSA-N	487.556	4.290	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccccc1Cl	104680252	ZYZSTEDSBRFKSY-UMBHZEOISA-N	450.922	4.459	30	40	JIEB	
CCOc1cc(C#N)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408536755	AXDHWIAFOWVQMA-UHFFFAOYSA-N	455.164	4.170	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1	409014919	QSKNWZOYMVKWRG-JOVHBIDHSA-N	470.547	4.188	30	40	JIEB	
CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2074160	MWTZYJXUHIKFMC-UHFFFAOYSA-N	482.635	4.461	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nnc12	2664838	DMIIVEJWLJXQFF-UHFFFAOYSA-N	494.886	4.028	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1	3443643	RPZZRVCXNRBHGM-UHFFFAOYSA-N	485.566	4.284	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2cccs2)nc1C	8895389	WLPZLYAIUZXBOU-MRXNPFEDSA-N	470.528	4.091	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccccc1F	9144616	PFFRCSVXAILUAQ-KRWDZBQOSA-N	492.580	4.187	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	9244284	XMFNRYHLMDUIHU-VWLOTQADSA-N	496.579	4.161	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1	9334050	LIKMZXAYDWRRFZ-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@@H]3c3cccc(O)c3)oc12	9662832	GOXSMHOPCCZUCY-GOSISDBHSA-N	463.471	4.090	30	40	JIEB	
CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)c1	12796614	ZPEQODSRMASITK-OAHLLOKOSA-N	459.531	4.110	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1	20219394	FKVLMHJFCYEDOZ-QFIPXVFZSA-N	463.534	4.147	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1	20358326	QKMYRCDMOGWUTH-HSZRJFAPSA-N	451.567	4.037	30	40	JIEB	
N#Cc1cc(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nc1N	23968230	OFIKLNHQAWBFQL-OAHLLOKOSA-N	450.574	4.000	30	40	JIEB	
C=CCn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(oc3ccccc32)c1=O	32869662	ZMTCSTBWXSGEIY-UHFFFAOYSA-N	490.585	4.286	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310475	YBCNEJUOOKCDIR-VFVLKVLPSA-N	493.050	4.363	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(I)cc1	408787646	DAURVNHYRUXFIP-QGZVFWFLSA-N	457.267	4.033	30	40	JIEB	
O=C(NCc1ccco1)c1c(/N=C\c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)sc2c1CCCC2	408850602	PCLSYGZNJGHVCU-RMORIDSASA-N	470.463	4.423	30	40	JIEB	
COC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC	409283298	SAJXJTTUBCWJLT-UHFFFAOYSA-N	483.480	4.252	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C	409327253	IQZXIGHHBXJVGT-KRWDZBQOSA-N	450.564	4.247	30	40	JIEB	
COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1C#N	409352701	YOLYUICMUUYPHX-CAOOACKPSA-N	474.947	4.085	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC	1531263200	PELYDBTXCVYMLX-JHAVZTMOSA-N	459.300	4.472	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	649176	FJTZMUWOGWHFBM-UQBPGWFLSA-N	491.540	4.025	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc12	3293701	YUMAEFRBHFUWTK-UHFFFAOYSA-N	460.346	4.268	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	9086246	PCGZKXBBNJBGTM-DYESRHJHSA-N	457.910	4.115	30	40	JIEB	
CCCOc1c(Br)cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1OC	9634039	PVYUKCDIJKKQSW-CYBMUJFWSA-N	467.341	4.045	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H]2COc3ccccc3O2)c1	9665874	KKECNMHFMAQTOH-LJQANCHMSA-N	498.988	4.291	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20232997	SXSXXQIAQDYEMQ-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N/N=c3/sc4ccccc4n3C)cc2)cc1	33559741	FDMRXEXAPYZGIA-HWFUBKEOSA-N	466.588	4.374	30	40	JIEB	
C=CCc1cccc(/C=N/Nc2nc(SCC(=O)C3C4CC5CC(C4)CC3C5)n[nH]2)c1O	36610943	MYCAYPQAPCTLFG-BRJLIKDPSA-N	451.596	4.418	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCC2	102184333	UVPNKAYCCYOJFM-QQRKTFAASA-N	463.397	4.324	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	102620015	PFVHXAZFURGMNZ-MRJHHRETSA-N	493.541	4.033	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	102865344	ARUYIKKIYHHZKI-YJBPAFNHSA-N	478.589	4.172	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1C	102928251	JFMUBDYXDAWJAB-SBXHHDGASA-N	465.594	4.332	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O	409138019	YGGSHPNUFHXMLG-XDHOZWIPSA-N	469.925	4.143	30	40	JIEB	
COC(=O)c1ccccc1-c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1	409290003	QHHVFUCOQWPQTE-UHFFFAOYSA-N	466.291	4.396	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O	409324060	RTOQTQVIEFFXLF-CYBMUJFWSA-N	488.338	4.027	30	40	JIEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O	409402369	HMNFGYPMQRPEJE-KRWDZBQOSA-N	457.486	4.196	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cc(F)c(F)c(F)c3)C(=O)C[C@H]1C)C2=O	604405019	UHJFGNXOVCDMIW-VIAIIZSBSA-N	495.837	4.262	30	40	JIEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)cc1	4765838	FEVLUPPOECPYQT-YCASGBEESA-N	467.562	4.271	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(C(F)(F)F)c1	9075487	IIZNEKZBWFHHQG-CJEGQJQSSA-N	454.861	4.309	30	40	JIEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc5c(c4)OCCO5)ccc3C2=O)c1OC	9487968	FEVWGSYGAWMHLJ-MSXFZWOLSA-N	489.480	4.109	30	40	JIEB	
CCc1c(C)sc2nc(SCC(=O)Nc3ccc(CC#N)cc3)n(C[C@H]3CCCO3)c(=O)c12	9586584	GGULVUMIIIMIEZ-GOSISDBHSA-N	482.631	4.305	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	9994441	PYIGBRQIEKOGOB-XMMPIXPASA-N	496.991	4.124	30	40	JIEB	
N#Cc1ccc(COC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)cc1	13109175	DYXYSPDKYQHPQJ-OAQYLSRUSA-N	489.380	4.498	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c1	15184418	FKMRQKHOBKRNFY-GOSISDBHSA-N	458.547	4.208	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12	20677010	JSPVHOZLTYFXIZ-HPGBDJQBSA-N	490.556	4.075	30	40	JIEB	
C=CCc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1	33457427	VVGJWSJAEXSRAN-ZQCYNNBZSA-N	476.558	4.439	30	40	JIEB	
COc1ccc(/C=N/N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN3[C@H]2c2ccc(OC)cc2)cc1	35361877	AJLYEKAIOMKNBY-KJBYDPMFSA-N	466.541	4.487	30	40	JIEB	biogenic
COc1cccc([C@@H]2[C@@H](Oc3cccc(C#N)c3)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48273603	PXRKYEFDLMWVSZ-CLJLJLNGSA-N	467.525	4.446	30	40	JIEB	
COCc1nccc([C@H]2CCCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)C2)n1	58174848	KIABQCCNKUEZKI-KRWDZBQOSA-N	453.612	4.033	30	40	JIEB	
CN(C)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br	59418312	HSOJXLARDCYKPK-LFVJCYFKSA-N	487.450	4.127	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(N(C)C)cc1	101251442	IAICLGQBMSDLQQ-OHOZJJFFSA-N	480.605	4.242	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C)o3)oc12	102746811	PAZUUNTURHTOGU-JBCNATCCSA-N	461.474	4.051	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OC	102868228	ALNDMSZYUNXJQA-IUKMQXEJSA-N	487.508	4.097	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	102872536	CTBSUBRAQRJWGK-ZHHPLPSFSA-N	454.542	4.378	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1	102875677	CYTHJYXFWQQXBU-NEMSTITPSA-N	470.525	4.426	30	40	JIEB	
Cc1cc(C)nc(Sc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1	105077812	LNFOMOPIFVDEEN-KEBDBYFISA-N	469.439	4.415	30	40	JIEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]	105531997	DMMOUGSBZRBCMP-JENFKUHLSA-N	484.534	4.484	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S	408903248	WJNHPDINKRMJHJ-LICLKQGHSA-N	474.941	4.270	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)=O	409323995	QMPPLAGCFSUFPF-GFCCVEGCSA-N	487.310	4.388	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F	2263708	GGBHEDJWPVQVCG-VWLOTQADSA-N	470.491	4.446	30	40	JIEB	
COc1cc(/C=C2\CCC/C(=C\c3ccc(OC[C@@H]4CO4)c(OC)c3)C2=O)ccc1OC[C@@H]1CO1	5640770	BFRORTLKQWFNHQ-QZPQGYNSSA-N	478.541	4.479	30	40	JIEB	
Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C	9358734	VSPCFJNUNUEPSO-XMMPIXPASA-N	483.499	4.406	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/C=C2/N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])c1	12311848	BXZRGRDFJWUFRC-IOMRDFFCSA-N	471.583	4.335	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	12389108	RHLWEISRBKNQDQ-RCDICMHDSA-N	478.505	4.084	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1	12894536	ADJDLJBGCGGWBN-ASXFNGKXSA-N	465.623	4.406	30	40	JIEB	
CCOc1ccc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1	18198561	HBFGMZWKBZYJPI-NYHFZMIOSA-N	491.544	4.498	30	40	JIEB	
Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2cccs2)cc1	18212281	ZYSCZEZFRIPXFP-XMMPIXPASA-N	479.627	4.235	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	19922393	LLIBYVWJHVWPSG-WTIAFYNJSA-N	495.959	4.282	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cc(OC)ccc2OC)cc1	20193432	YMDKCLRDRFVEAJ-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)c2c1	44167367	KSIIBNUNGANGJL-UHFFFAOYSA-N	474.561	4.055	30	40	JIEB	
COc1ccc(OC)c([C@@H]2[C@@H](Oc3ccccc3C#N)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48313993	UOWQQOAXYMRAQH-KAYWLYCHSA-N	497.551	4.455	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	102513931	FATJLXKRPCIAMG-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
O=C(O)COc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br	408910384	JXNXSICRKBWODK-UHFFFAOYSA-N	466.081	4.138	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCC(=O)O	409101905	XBIOHTGEPXYTMB-HCGXMYGOSA-N	462.222	4.171	30	40	JIEB	
O=C(COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br)Nc1ccccc1	409106166	QPNCQBHFVXUMAZ-FSJBWODESA-N	470.283	4.216	30	40	JIEB	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O	409223253	GISRILOLAHLGIX-UHFFFAOYSA-N	467.562	4.350	30	40	JIEB	
C=CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409311876	CGHMJZOJBNPWPI-UHFFFAOYSA-N	471.311	4.467	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1F	409402183	DEVOFFVNUUTOGD-LATRNWQMSA-N	454.885	4.208	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OCC)c2)cc1	1462063	SOLZCLZVKZBBPR-FQEVSTJZSA-N	466.515	4.429	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050088	VGISVTXWMYRYNY-HXUWFJFHSA-N	469.460	4.301	30	40	JIEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC	4765460	PDILVYXZBCURLS-PNDGYVOYSA-N	467.562	4.184	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(OC)c1	9353595	ZHODFYPDOVCROE-ZHHPLPSFSA-N	478.545	4.214	30	40	JIEB	
COc1ccc(C(=O)C[n+]2nc(CNc3ccc(Br)cc3)n3c2CCCCC3)cc1	12584738	CLOKSKXKKMRHCM-UHFFFAOYSA-N	470.391	4.163	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16805781	GIPLJTCKBSKYID-XMMPIXPASA-N	466.578	4.186	30	40	JIEB	
O=[N+]([O-])c1cccc([C@@H](O)/C(=N/Nc2ccccc2)[C@@H]2Nc3ccc([N+](=O)[O-])cc3N=C2O)c1	17215328	RKTAPZMROCFGAE-XOXKLXHHSA-N	462.422	4.087	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCC)cc2)cc1	20192705	PYGCDXKNQISZKV-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20219473	WKWPZEFQFHHTRP-VWLOTQADSA-N	496.604	4.411	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1Br	20569506	PAFKIEFUDMSJCT-KHDYIWLOSA-N	476.367	4.014	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634704	HODZTDGDDJUWTH-OLRZEJHZSA-N	469.415	4.228	30	40	JIEB	
C[C@H](Sc1ccccc1)C(=O)NCCCS(=O)(=O)/N=C(\O)[C@H](C)Sc1ccccc1	70041036	FXOBACKGRHTNJW-IRXDYDNUSA-N	466.650	4.141	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)nc1C	102856612	OLOPZAUCCHAVQZ-SELCWUDQSA-N	466.490	4.394	30	40	JIEB	
COc1ccc(CCNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)cc1OC	662060	SJAOGCNPKLOGAM-UHFFFAOYSA-N	493.585	4.106	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	6195778	IDPMNNRUZGYOJG-LJQANCHMSA-N	464.356	4.473	30	40	JIEB	
C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC	9616241	CADGIVFGIXTYMC-UHFFFAOYSA-N	495.026	4.046	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1	12413264	LCQALXLHCDONOG-WTNAPCKOSA-N	465.571	4.244	30	40	JIEB	
N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O	12469345	LKFYPSNXANIQGV-PXNMLYILSA-N	462.268	4.105	30	40	JIEB	
C=CCN(C(=O)COc1ccc2c(c1)CCC2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	12676948	GWUWKQXAMNQKJD-UHFFFAOYSA-N	468.600	4.300	30	40	JIEB	
N#Cc1c(N)nc(SCC(=O)NCCc2cccc(Cl)c2)c(C#N)c1-c1cccs1	20000544	ULLJOEXEJVHEFV-UHFFFAOYSA-N	453.980	4.240	30	40	JIEB	
N#C[C@]1(C(N)=O)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	33821883	CFAWSNRRDCZTJN-QTZVNIFKSA-N	472.907	4.120	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)NC[C@H]1CCCO1	59474844	ZPWSJSOSNPUSBY-ZTBJCTOSSA-N	456.549	4.342	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1O	59679502	XDXBOGNRFOWNKA-GZTJUZNOSA-N	487.375	4.113	30	40	JIEB	
CC(=O)n1nc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1C	95708085	PMEWGMCLMNHHKM-ZETCQYMHSA-N	453.164	4.251	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccccc1	104214838	PLMSAANMGJPFCL-MRJHHRETSA-N	475.372	4.137	30	40	JIEB	
C[C@@H]1CN(C(=O)CCCSc2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083696	MRPCFLORBJPFEM-LBNMDVIHSA-N	477.677	4.461	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C(=O)OC)cc2)NC1=O	408813077	DUEFMQQCKQEERS-PDGQHHTCSA-N	471.332	4.139	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409018087	XHYYIMIIXPCZJA-JFLMPSFJSA-N	457.486	4.041	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1	2771972	ONCRXQBLNLMAFX-MWTRTKDXSA-N	469.559	4.014	30	40	JIEB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC#N	9235687	MZPPJSBXUPKUML-YBFXNURJSA-N	471.922	4.316	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9272793	ISFOSMTXLLROAO-OAQYLSRUSA-N	459.414	4.282	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1OC	9641079	SEVWLYRGYFCJRZ-GOSISDBHSA-N	479.606	4.096	30	40	JIEB	
C=CCNC(=O)[C@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	15805602	DNTUVYTUYJUXAL-INIZCTEOSA-N	468.937	4.077	30	40	JIEB	
O=C1NN(C(=O)c2ccccc2)C(=N/C(=O)c2ccccc2)/C1=N/Nc1ccc(Cl)cc1Cl	16949174	BZVZMWYOKXCAMG-QGZNJFRCSA-N	480.311	4.187	30	40	JIEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191511	HBCIDGXVXDJBBU-UHFFFAOYSA-N	452.536	4.089	30	40	JIEB	
CN(/N=C\c1ccccc1[N+](=O)[O-])C(c1ccccc1[N+](=O)[O-])N(C)/N=C\c1ccccc1[N+](=O)[O-]	100375094	LLMRAEGWKAYSSZ-URXAUHHJSA-N	491.464	4.342	30	40	JIEB	
CCCCCS(=O)(=O)/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1c1ccccc1	101219216	SVASJGZHIHBVNM-DRGFOCDESA-N	459.593	4.040	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(Cl)cc2)s1	102658798	QCTPWGBCUSQMQS-MPQPQKAGSA-N	467.934	4.450	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102798811	KSHIMKUYJVQXSS-SELCWUDQSA-N	493.497	4.081	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1C	226074839	AYUXBDFGWKBCSW-UHFFFAOYSA-N	477.586	4.289	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1Cl	408549168	QFKRYSJFTZHNFN-UDWIEESQSA-N	484.936	4.112	30	40	JIEB	
COc1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(F)cc3)o2)cc1Cl	408721459	QXTSHNDUTHYNAD-GATIEOLUSA-N	479.859	4.107	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1	408758964	VPZFGAUAIXHFHE-YBEGLDIGSA-N	450.301	4.451	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C1=O	409144703	GEWUBIZEGXXWIW-WOJGMQOQSA-N	457.324	4.424	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409363354	WGRVMVKOTNDURV-KRWDZBQOSA-N	494.577	4.211	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354242	DEFVZBZFYOFTCV-BXKMTCNYSA-N	465.546	4.414	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)cc1	12554398	OHBONUKYHVDVHT-MQMQVCBVSA-N	478.618	4.476	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1	20219395	FKVLMHJFCYEDOZ-JOCHJYFZSA-N	463.534	4.147	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3nc(-c4ccccc4)sc3C)=C(O)C(=O)N2CCN(C)C)cc1	20219692	XWGAIHDVUVLFQR-JOCHJYFZSA-N	477.586	4.267	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32504246	HDJUEKCCJWOQSX-ILHTVEFGSA-N	478.595	4.323	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C[C@H](c3ccccc3)Oc3ccccc32)nc1	33045813	TWPUTLBPPANWLP-QPSWJSTDSA-N	450.564	4.452	30	40	JIEB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2C=CC(C(=O)c4ccccc4)=C[C@H]32)cc1	33793101	SSXJEOLBNAOUIU-CWTOASCOSA-N	488.543	4.373	30	40	JIEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	58195731	WAPNHEKBIJFUJS-NRFANRHFSA-N	471.561	4.060	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	102524291	QLKQFEMVTMLRQO-SBXHHDGASA-N	474.513	4.038	30	40	JIEB	
CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OC	408588378	BLGXEBBENICCLL-VXLYETTFSA-N	456.236	4.157	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)c(OC)c1	408750052	WSOJTEPBAILGCL-CXUHLZMHSA-N	466.300	4.200	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OC(C)=O	408766465	QZSWFIRIFYWTMS-DJKKODMXSA-N	467.232	4.036	30	40	JIEB	
C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1	408934675	FQMHRFCJCPCJPX-ULJHMMPZSA-N	454.482	4.497	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O	409055253	YASPJZYZGBMKBD-BOPFTXTBSA-N	473.934	4.224	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC#N	409168173	LFHYLPVDOJZSBG-BKUYFWCQSA-N	465.531	4.280	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC#N	409278586	DVPRPRFTMLEYNH-UHFFFAOYSA-N	476.128	4.015	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	8834179	VNSDQYDPQHZMRW-XPJCEGBQSA-N	454.982	4.257	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9186703	AOZOCEQEVUPMMY-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2CC(=O)Nc3ccccc32)ccc1Cl	9671373	QQKVNNPCJRSGTD-UHFFFAOYSA-N	499.951	4.459	30	40	JIEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2c1CCCC2	10186900	MCHPYRLHNRMRIV-UHFFFAOYSA-N	470.041	4.253	30	40	JIEB	
C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1	13681442	WTLUGRASJMFOSF-HSZRJFAPSA-N	484.961	4.500	30	40	JIEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)cc1[N+](=O)[O-]	20196275	DYXQUTBVWLUOFN-JFLMPSFJSA-N	480.521	4.320	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCN([C@H](C)c2ccccc2)CC1	32385779	IMMNPDXHMZVUAF-JOCHJYFZSA-N	491.661	4.349	30	40	JIEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2cc1OC	38655017	UKPYNINSZGZVCK-UHFFFAOYSA-N	464.953	4.310	30	40	JIEB	
Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	89512660	YTTGLLJBRVNNNT-HSZRJFAPSA-N	486.458	4.260	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	107980311	BUZGBMCRBKFAQJ-KRWDZBQOSA-N	495.605	4.093	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1C	408853873	YWVVIIUQHVRLNC-LVVZJAEZSA-N	492.351	4.477	30	40	JIEB	
COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c1[N+](=O)[O-]	409203974	ALPJVDVXXQEDPZ-ZZXKWVIFSA-N	455.810	4.495	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C	409361267	QZIZQXUPELLXSW-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccccc1	409407857	VPMCUBJCKLDTAE-WWLNLUSPSA-N	481.346	4.178	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)ccc1OC	781607	SIOUZVYBXQSJMO-CPJLOUKISA-N	463.530	4.247	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)ccc1OC	781609	SIOUZVYBXQSJMO-LMKMVOKYSA-N	463.530	4.247	30	40	JIEB	
COc1ccc2c(c1)CCN1C3=C(C(=O)CC(C)(C)C3)/C(=N/NS(=O)(=O)c3ccc(C)cc3)C[C@@H]21	8917838	PNHOUSZTBDOSSE-DIUXOJGBSA-N	493.629	4.284	30	40	JIEB	biogenic
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Br)c3)oc12	8921854	UTBSHOHXOILPIW-NHFXJNLRSA-N	499.361	4.187	30	40	JIEB	
CCC[C@H](CC)COC(=O)C[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1	8959130	FEWDMBXPTQASKP-KRWDZBQOSA-O	459.438	4.488	30	40	JIEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)cc1	9166582	ROQYRBGJNVUEPW-UHFFFAOYSA-N	477.611	4.165	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O	12621831	ZTKXHXIGWSXECA-WSDLNYQXSA-N	476.898	4.209	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20229382	LDNNQIWJSNUWEW-DEOSSOPVSA-N	496.991	4.205	30	40	JIEB	
Fc1ccccc1COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	59418277	PEFYJNVBZGGHNS-WPWMEQJKSA-N	461.545	4.236	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102534193	BZYOMWLIHSWSFY-ZHHPLPSFSA-N	463.509	4.323	30	40	JIEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1	102750748	LDBGQOLIWYVTNX-LFVOPCPISA-N	457.317	4.350	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102863360	AVIPUNMQIACTIL-AYWGPLOBSA-N	457.486	4.150	30	40	JIEB	
COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc2c(c1)OCCO2	103372120	JUIUPNDCXOILDD-BXWSFNFDSA-N	474.380	4.180	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)s1	223714563	UPFNITZDQPHMOX-UHFFFAOYSA-N	490.632	4.049	30	40	JIEB	
CCOC(=O)[C@H](C)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409302088	CZWAJBHVMSHBEL-AWEZNQCLSA-N	481.350	4.428	30	40	JIEB	
O=C(O)COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1	8872364	YKIHLUBDUCVWAW-MFKUBSTISA-N	455.478	4.268	30	40	JIEB	
COc1cc(C(=O)N[C@H](C)c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc(OC)c1OC	9097152	ZJTFSJMJBAQDAJ-QGZVFWFLSA-N	470.529	4.473	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O	9272974	HTEMSOHSTLRDKO-HSZRJFAPSA-N	458.470	4.142	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12296255	IMDXPIWXMDFASW-UGJBIRKRSA-N	451.611	4.394	30	40	JIEB	
O=C(O)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)cc1	12584758	VYBISMSQISPJFC-WSDLNYQXSA-N	474.882	4.193	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1	15880045	HXAOBLAGCFZBGP-LMKMVOKYSA-N	486.524	4.201	30	40	JIEB	
Cc1cc(C)nc(N/C(=N/C(=O)NC2CCCCC2)NCCc2c[nH]c3ccc(F)cc23)n1	18077272	QGRSWOJSUZRZPI-UHFFFAOYSA-N	451.550	4.356	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(C)C	20358324	CHWIVVYOELURHL-HSZRJFAPSA-N	452.551	4.012	30	40	JIEB	
C=CCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OCC	20763413	XZZMWARYCSIMNI-LPYMAVHISA-N	466.319	4.387	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)cc1	32506593	UKAJUDQZPMGKFV-WEILNZSZSA-N	469.415	4.146	30	40	JIEB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[C@H](C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1	32682275	FBAYATNHQDKOIW-ZOCZFRKYSA-N	499.589	4.237	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N\c3ccc(OCC)cc3)NC2=O)cc(OC)c1OCC(=O)O	59248838	PUDSLLNNAVQKKG-MOSHPQCFSA-N	468.531	4.177	30	40	JIEB	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)CCOCC1)C2	100969614	ZCAUOVGMFSRWCT-DYMUGUFFSA-N	476.678	4.349	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102716624	LMFFVWJNBYYXMZ-GHNGSUTGSA-N	482.514	4.165	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)s1	223782145	WUWUXOPBNUFXGF-UHFFFAOYSA-N	460.606	4.202	30	40	JIEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC(C)(C)CC(C)(C)C)S1(=O)=O	224586489	SAFJCMRGNSEBRN-UHFFFAOYSA-N	450.601	4.102	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCCc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F	2413737	XDCZBODSKHZZJM-XMMPIXPASA-N	474.479	4.429	30	40	JIEB	
COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	3354741	DOWYDNLFMMMDFY-UHFFFAOYSA-N	455.923	4.054	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	4787102	LGOWIXGICOFMTP-OTPBECDQSA-N	482.533	4.084	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc3ccccc23)cc1	8926640	QGFNIANOARCYCT-AREMUKBSSA-N	486.568	4.149	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)cc21	9171395	QTYVGYJRZRJSGS-UHFFFAOYSA-N	471.579	4.020	30	40	JIEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9302103	CUWNSJSFRIMVKF-NPJIAGGLSA-N	488.584	4.484	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C	9312049	JZZBAGFPKWFNEU-HSZRJFAPSA-N	481.549	4.220	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9334330	NFZPWAICDALMFB-XMMPIXPASA-N	457.530	4.425	30	40	JIEB	
C=C(CBr)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	13424781	JCDJNDXINBCOAP-ORYQWCPZSA-N	473.319	4.078	30	40	JIEB	biogenic,in-vitro
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1Cl	14407409	BBKNEPOTESLTGK-OYMQMEHPSA-N	457.873	4.474	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	34888114	LQMLXUCYHBBVLF-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(C)cc(C)c2)cc1OC	44802901	FQNSLJGTIHSTSV-UHFFFAOYSA-N	493.585	4.221	30	40	JIEB	
COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c(OC)c1	59566452	BGPKKRVZBATEHF-UPJKQUEQSA-N	474.517	4.379	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1	102622676	RJLRAVGFLZZCMV-SBXHHDGASA-N	472.497	4.289	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1	102858020	LYNTXHIZRDKROV-LEQIOXTRSA-N	468.981	4.427	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1OC	408846065	IIIKGCBSHNBIQI-DHDCSXOGSA-N	484.290	4.339	30	40	JIEB	
CCOC(=O)CN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)c2ccccc21	409388731	NMPIOFCSAZVCJM-BYNJWEBRSA-N	488.569	4.305	30	40	JIEB	
COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc(C(=O)OC)cc1)C3=O	1081801708	NRIKTISCVZPXMY-TYJAPOHBSA-N	457.438	4.285	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1	13115787	URSPHQRDFSRFKD-ZOCZFRKYSA-N	468.554	4.474	30	40	JIEB	
c1ccc2c(c1)[nH]c1nc(NN=C3CCC(=NNc4nnc5c(n4)[nH]c4ccccc45)CC3)nnc12	13424359	LZWGGNYESUCFQT-UHFFFAOYSA-N	476.508	4.136	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1	20191150	SFOJXBREMMZCGM-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	32908453	FFGDZWSBVLEZJN-UHFFFAOYSA-N	459.571	4.298	30	40	JIEB	
CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2	33317847	BOUDNXKNEZFCAT-UHFFFAOYSA-N	486.597	4.419	30	40	JIEB	
CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OC)c(OC)c1OC	101284464	YHESWIASXYALPT-FQEVSTJZSA-N	458.559	4.497	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310478	YBCNEJUOOKCDIR-LDSXRLKVSA-N	493.050	4.363	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102876445	DJZLOPJPNBUAOU-BJMTZXNMSA-N	457.910	4.045	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1	107680640	NTTZZUVSIRKQTF-SSDVNMTOSA-N	481.372	4.153	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	409147405	WJAVNHKAYUPCAL-KNMXLZQGSA-N	496.317	4.077	30	40	JIEB	
C=CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409286057	XPBDJCWYLGPJSX-UHFFFAOYSA-N	487.310	4.085	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(=O)O	409289199	FHSFZNKMMLHJAE-UHFFFAOYSA-N	469.925	4.452	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1	2620514	FXYHDNKLCXOTDT-HSZRJFAPSA-N	454.983	4.245	30	40	JIEB	
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	3376237	IOPOLMJFRZVSAZ-UHFFFAOYSA-N	465.531	4.478	30	40	JIEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(=O)O)C2=C1CCCC2=O	8461840	ADAUAVVRTHYGGG-UHFFFAOYSA-N	474.351	4.346	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cc2ccccc2o1	9265118	DHIUQGACNXYYED-UHFFFAOYSA-N	475.574	4.445	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(F)cc2)s1	9363594	FVRXOJMNQHVZHZ-WYRIXSBYSA-N	451.479	4.092	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1	19934808	CLALRSBSTNTMPZ-UHFFFAOYSA-N	469.950	4.309	30	40	JIEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c(OC)c1	28721932	BIELPHVQEYZNTG-JKAOCBFXSA-N	497.617	4.460	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	102558707	GAYPUAWWDGPEFZ-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
O=C(O)c1ccc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)cc1	204844848	GQOKPRHVQILNDL-MYKKPKGFSA-N	459.397	4.300	30	40	JIEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1	408529140	CDBVYGSBXLHNSQ-CQSZACIVSA-N	454.202	4.069	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)cc(Br)c1OCC#N	408987893	ZQYQICGDIKBJLM-YBEGLDIGSA-N	489.307	4.160	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(N)=O)c(Cl)c1	409226883	WJAHOLAZZIFXFK-UHFFFAOYSA-N	456.970	4.177	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC	409231580	KAXJFAARGDQBMD-XDHOZWIPSA-N	456.907	4.036	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1	409279603	IFDGRBYWGFJWJO-UHFFFAOYSA-N	465.691	4.432	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1	409310064	PSFQTHBDIJTKMD-UHFFFAOYSA-N	487.310	4.217	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409328300	RQNFEJPDOWPYSO-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1	409404043	JWFMXKTXCNIGND-KLDKWKSESA-N	495.919	4.367	30	40	JIEB	
C=CCn1c(S[C@@H]2CCN(Cc3ccc(OC)cc3)C2=O)nc2sc(C)c(C)c2c1=O	1559328474	BUIBCVCVVZCKKI-GOSISDBHSA-N	455.605	4.163	30	40	JIEB	
COc1ccccc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1	887868	BPIRWWMQOBTSQI-UHFFFAOYSA-N	471.542	4.457	30	40	JIEB	
O=S(=O)(OCCCCCOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1665736	LPZVOMPCGNTFEF-UHFFFAOYSA-N	453.365	4.275	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC	2142792	CIWAWQVKEIRVSV-YXHQGMJNSA-N	484.368	4.401	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc2c(c1)OCO2	4766326	SWPLXVNHYBUZQW-PKAUSPCKSA-N	495.572	4.294	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	8894875	BSKGBQOPRFSULS-JOCHJYFZSA-N	474.469	4.117	30	40	JIEB	
COc1ccc(Br)cc1/C=N/N=C1/S[C@H](C)C(=O)N1Cc1ccc(F)cc1	9380063	OKKNYVWPIKEERW-ZIRANCHGSA-N	450.333	4.451	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(OC)c2OC)cc1OC	18197115	FGIVTBRWZRWIHA-QKKBWIMNSA-N	477.517	4.108	30	40	JIEB	
C#CCOc1ccc([C@H](CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	96222805	LPTMFBQHYZMNMQ-IBGZPJMESA-N	486.476	4.284	30	40	JIEB	biogenic
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102525239	SEXQBEAHGNQDRA-SBXHHDGASA-N	464.562	4.024	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	102711347	QJQAHGUDAFIPEC-SELCWUDQSA-N	456.285	4.418	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	102734007	NWAUFXCKKWMSDN-JBCNATCCSA-N	458.426	4.142	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	118918267	KNOFWHBRXRNINE-PZGAHANOSA-N	484.593	4.134	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br	408962036	FVQYEUSNEFHCFK-WOJGMQOQSA-N	491.363	4.291	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1	409091909	SYYBVMRYZPTIFA-NVNXTCNLSA-N	456.303	4.476	30	40	JIEB	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)c(OC)c1	409209085	FNNSYKNGLGMPEC-UHFFFAOYSA-N	467.562	4.474	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531215046	WDESXUCKICRQOW-MSXFZWOLSA-N	474.355	4.365	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccc(C)cc1	9308121	ZAGBXFXFAPUUMG-UHFFFAOYSA-N	451.552	4.137	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	9353165	ZHNSOBDBPLMMJG-IVZQSRNASA-N	454.954	4.193	30	40	JIEB	
COc1ccc(N(CCC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cccc(Cl)c2)cc1	13097865	BDMDSSJNSDVDFU-UHFFFAOYSA-N	469.950	4.444	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O	16666453	PMIZUBUJONGECY-LRJXLTTPSA-N	485.631	4.345	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccs2)nc1C	17180524	NGKBAGRGSKVRHF-INIZCTEOSA-N	454.529	4.473	30	40	JIEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20190957	CEHHGDDTATWNAM-XMMPIXPASA-N	480.580	4.424	30	40	JIEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3ccccc3c2O)=C(O)C(=O)N1CCCN(C)C	20309098	VKUBYYBNDMNXRG-HSZRJFAPSA-N	460.530	4.084	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	102169884	CYILJCNHZDIBQC-ZHHPLPSFSA-N	454.542	4.234	30	40	JIEB	
COCC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(OC)c(OC)c1OC	102959842	PTTZFNRFFNBMBJ-REULJLIVSA-N	493.532	4.273	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	170412015	DRNXONDKYKCNIK-QFIPXVFZSA-N	484.505	4.005	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1	222699356	XBAGENXCYNCPBG-UHFFFAOYSA-N	473.045	4.287	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)C(=O)NC1=S	408901967	JKODJCCKLOOGRV-LICLKQGHSA-N	474.941	4.270	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)c(Br)c1	409307879	VIMQKAGCDFEDEN-UHFFFAOYSA-N	464.161	4.178	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2sc3c(c2c1=O)CCC3	2348819	AMGJPGMQOVLFCH-UHFFFAOYSA-N	469.588	4.040	30	40	JIEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc21	2447843	XNHZTUUKMJLQPI-FDAWAROLSA-N	478.556	4.420	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9186702	AOZOCEQEVUPMMY-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	9425327	HZPJOMDXGVJKKX-RUZDIDTESA-N	476.529	4.481	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2CC)cc1	13423940	QMZJLMRDYDQLCS-LWVPEANGSA-N	459.955	4.497	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccnc2)cc1	13687837	YMBCVBWUNVLTBS-HSZRJFAPSA-N	468.465	4.393	30	40	JIEB	
CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3cccc([N+](=O)[O-])c3)C2=O)n1	13942512	KWDCIXXJTVDGKW-PLRJNAJWSA-N	493.505	4.476	30	40	JIEB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cc(OC)cc(OC)c1	14137167	NLHNIRIDSUYUQY-UHFFFAOYSA-N	457.943	4.238	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1	20150038	DNMHMOOPXPYHIQ-VWLOTQADSA-N	478.589	4.119	30	40	JIEB	
COc1cc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc(OC)c1OC	32984112	AVCAFXOJJKEKQF-UHFFFAOYSA-N	451.500	4.362	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96101547	RCZCVERQUVNNCN-OAQYLSRUSA-N	467.547	4.021	30	40	JIEB	
CCCCCCCCCCCCN1CN=C(NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1	102348040	LHJUBTWVFMSKDL-UHFFFAOYSA-N	468.664	4.079	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1	102550533	VQAZBIWDSRLIFA-ZHHPLPSFSA-N	484.980	4.265	30	40	JIEB	
O=C(/C=C/c1cc(I)c(O)c(I)c1)c1ccccc1	408623721	RQQBNDHYJPLSJJ-VOTSOKGWSA-N	476.051	4.498	30	40	JIEB	
N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21	408910887	LUOKJSRESVHTQY-FSJBWODESA-N	464.456	4.367	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O	409143931	ONTZCCGZCJLQRB-LDADJPATSA-N	474.298	4.257	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC	409180298	QPHYQRKOWGAPRD-JAIQZWGSSA-N	470.934	4.344	30	40	JIEB	
CC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409282672	QADRUYHHKVAOSI-GFCCVEGCSA-N	459.300	4.435	30	40	JIEB	
C#CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC	409307385	SPUNGDZXPNLBMK-UHFFFAOYSA-N	474.742	4.414	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)SC1=S	409333679	VDMJCVHUUDBNNW-UFFVCSGVSA-N	477.567	4.396	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409347832	RAUBSWJNLQQHSW-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1OC	937275	OUOCNBBODZPNMU-LJQANCHMSA-N	485.606	4.497	30	40	JIEB	
CCc1c(C)sc(N[C@@](NC(=O)c2ccc(Cl)cc2)(C(=O)OC)C(F)(F)F)c1C#N	2050166	YFEWSXDUUZLRQC-SFHVURJKSA-N	459.877	4.418	30	40	JIEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1	2059986	MMVIWWRNYNKHPT-FQWPPLDYSA-N	495.000	4.017	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)c3)c2C#N)C1	4529192	SFVJQNFBCQZZHQ-CQSZACIVSA-N	495.582	4.496	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	4762760	XPNVYAOLPOXRMS-XFEAKLGESA-N	496.560	4.474	30	40	JIEB	
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)cc1OC)C1=C(CC(C)(C)CC1=O)N2	6143657	DJQQGHIIFHIAPC-LJQANCHMSA-N	485.606	4.498	30	40	JIEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c1	8872764	MVIDVMHITOUPCE-ZMOGYAJESA-N	482.932	4.076	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1	9046849	MGPADRCNIPSBKP-MRJHHRETSA-N	452.507	4.188	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9301862	ATXKLCGCHWRURO-SBXHHDGASA-N	464.562	4.024	30	40	JIEB	
C=CCOc1ccc(C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1	15971641	FMGZMCAPKIAZLN-NEKDWFFYSA-N	484.508	4.350	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1	16733141	VQOOHECOFXRQNW-HSZRJFAPSA-N	461.493	4.256	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C	16742251	ZGZGILJJRXCNRC-IBGZPJMESA-N	492.484	4.495	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1ccc(OC)cc1	20309967	NKOLTJXNAWKTKB-DEOSSOPVSA-N	466.578	4.328	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	35105364	KAYNAJDPWOWDFK-UHFFFAOYSA-N	481.597	4.232	30	40	JIEB	
CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc2c(cc1Br)OCO2	97939953	AXLDBZOMLGIKLY-GOSISDBHSA-N	453.333	4.319	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102555930	FLJARTPBZVJHPY-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc([N+](=O)[O-])cc1	102737042	HLEXBWGTJVPSGZ-IYGWJSLMSA-N	493.560	4.072	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)CC	409359487	ONHBTUVXGLRSEB-CYBMUJFWSA-N	460.328	4.323	30	40	JIEB	
COc1cc2c(cc1OC)CN(C(=O)Cn1c(C)cc(C(F)(F)F)c(C#N)c1=S)CC2	1070180	JDMDNHXITHFDJZ-UHFFFAOYSA-N	451.470	4.019	30	40	JIEB	
C=CCn1c(SCCC(=O)NCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3	1276176	WHIHIAIVGAHBCF-UHFFFAOYSA-N	469.632	4.330	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccnc3)cc2)c1	8741458	QZFGBFWOJSHDMW-VWLOTQADSA-N	471.557	4.109	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1	8817439	IFPCEAZTKNHYSW-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
C=CCOc1ccccc1CN(C(=O)c1ccccc1S(C)(=O)=O)c1ccc2c(c1)OCO2	9223073	YMCIXOFKVHVAGE-UHFFFAOYSA-N	465.527	4.231	30	40	JIEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	12409978	ZDPQOFSWVWFFKL-WLRWDXFRSA-N	454.508	4.136	30	40	JIEB	
COc1cc(/C=C/C(=O)c2cccc(Cl)c2)cc(Br)c1OCC(=O)N(C)C	12776139	SVCQAJLUGPPNBI-BQYQJAHWSA-N	452.732	4.474	30	40	JIEB	
Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c(C)c1	13940749	RQAAUYOLDQLQBG-SLNYWTKHSA-N	493.370	4.498	30	40	JIEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1nc(-c2ccccc2)cs1	14723649	OWNNRSZSFROQJI-UHFFFAOYSA-N	497.642	4.439	30	40	JIEB	
Cc1cccn2c(=O)c(/C=N/N=C3/C(=O)Nc4ccccc43)c(SCc3ccccc3)nc12	15906100	WLMIFRZGDLKRGH-VULFUBBASA-N	453.527	4.071	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	20595346	JTAFWDPDRLEFDA-POCHDABASA-N	468.594	4.099	30	40	JIEB	
C#CCOc1ccc(CCNC(=O)[C@@H]2CCC(=O)N(CCCC)[C@H]2c2ccc(OC)cc2)cc1	58162707	ZHMZIIUJUWQENI-VPUSJEBWSA-N	462.590	4.146	30	40	JIEB	
CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1ccccc1OC	96837475	DTMGQOHDGTYLGF-JXDROGBKSA-N	471.579	4.091	30	40	JIEB	
C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OC	408784014	RLZWMHKCQZJUMC-GLISRPLSSA-N	468.575	4.138	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409295584	FHAZSSYHDHGSGC-OAHLLOKOSA-N	486.366	4.495	30	40	JIEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1	409357950	SHUVVEZKDIUQIW-BOPFTXTBSA-N	472.320	4.026	30	40	JIEB	
COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2cc(OC)c(O)c(OC)c2)CC(=O)O3)C1=O	1081801513	HXPNWIQRDVGAMS-KQFRHJRUSA-N	474.465	4.475	30	40	JIEB	
CC(C)n1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3ccccc3cc21	2211405	LHZSCQSNQSOJBC-YYADALCUSA-N	461.319	4.210	30	40	JIEB	
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	8817400	QZUGLVBEQVDVPF-HKOYGPOVSA-N	490.383	4.334	30	40	JIEB	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1O	9559957	YDNNZNOXPPBIMH-ZBFHGGJFSA-N	471.937	4.466	30	40	JIEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccc(Cl)cc1	13660238	GOYHSUULAMNPDU-PZLKWIMZSA-N	479.787	4.443	30	40	JIEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc(OC)c1OC	18198805	ZBYPCWCIPLDFNQ-NRFANRHFSA-N	479.562	4.013	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1	19928852	SYSYGMWSHCJXLX-RUZDIDTESA-N	478.589	4.489	30	40	JIEB	
Nc1nc(N2CCCCC2)nc2c1[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2	20635482	KBXQUPDVVSTDFY-KRWDZBQOSA-N	454.372	4.376	30	40	JIEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2cccnc2)cc1OC	44928694	PNGFHOQSPSCPLY-OAQYLSRUSA-N	483.528	4.371	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)c1	85945409	WZFAPWTYBZOIFX-QHCPKHFHSA-N	457.486	4.307	30	40	JIEB	
COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5ccc(OC)cc5)c4ncn3n2)cc1	95101274	VGLYQAMWSFEQEZ-WKIKZPBSSA-N	456.506	4.253	30	40	JIEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O	97954182	QZVWRVSHADHXOH-SFHVURJKSA-N	453.587	4.054	30	40	JIEB	
CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OC	101015010	TYYWTQGBJIBNAM-PLXAGUBRSA-N	481.636	4.470	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C	102860368	NILXCGKEVFGDJG-JBCNATCCSA-N	487.394	4.140	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)c(C#N)c1C	408638849	UAVFCSMOZUVAJD-UHFFFAOYSA-N	491.982	4.283	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1	409046990	LWBONQIBFUWBPN-VVHSMDIASA-N	451.320	4.169	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c3c(c1)OCO3)N(C(=O)CC)c1ccccc1-2	2122457	SOZSAGGQGIHCQK-QHCPKHFHSA-N	478.530	4.388	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(Cc2ccc(F)cc2)c1C	9217928	NGXBDYASXAALLN-UHFFFAOYSA-N	475.553	4.085	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)oc4ccccc34)n2C[C@@H]2CCCO2)cc1	9244880	RINXFFOIYTUNRH-SFHVURJKSA-N	489.557	4.481	30	40	JIEB	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O	9329729	TWQOKDLNFVNZDB-HKWRFOASSA-N	492.626	4.053	30	40	JIEB	
COCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)nnc1-c1ccncc1	11676006	DOBVBCHNLBXUBC-UHFFFAOYSA-N	479.610	4.122	30	40	JIEB	
C=CC/N=C1/S/C(=C2/Sc3ccccc3N2CC)C(=O)N1S(=O)(=O)c1ccccc1	12139443	GKGFJSRFIFEPLC-GFBXTXNRSA-N	457.602	4.294	30	40	JIEB	
C/N=C1\S[C@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C	12624241	CXOLLDZPJUWINE-SAAQZYBTSA-N	477.427	4.457	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	14133400	DCGVHYYAYYPAGB-UHFFFAOYSA-N	452.536	4.035	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20057165	LTEUSHRPHXUMQU-HSZRJFAPSA-N	452.551	4.012	30	40	JIEB	
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@@H]12	20466440	MMKAXNSSQNZMQY-SCLAPNDVSA-N	453.627	4.031	30	40	JIEB	biogenic,in-vitro
COc1ccc(Cn2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)cc1	57425975	OKAOMDVCDWPGGB-UHFFFAOYSA-N	462.556	4.117	30	40	JIEB	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	102932247	ASKIURIYJFGWAD-LFVOPCPISA-N	477.454	4.432	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	102985914	QCORVSOHHMRPAJ-GOZBKBCESA-N	467.477	4.207	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(OCC)c(OC)c2)S1	409083619	TWLCVRIRPLCXSQ-PTNGSMBKSA-N	498.395	4.204	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1	409367000	ZOPKVPVHWKCQKK-UHFFFAOYSA-N	478.603	4.043	30	40	JIEB	
CCOC(=O)COc1cccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1	1531227178	XICOESPIQDYACR-VSRRSJTHSA-N	486.366	4.497	30	40	JIEB	
N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1	5942030	FZPDWQZFISRFHZ-UHFFFAOYSA-N	456.321	4.374	30	40	JIEB	
COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2cccc(C#N)c2)n(C)n1	8636178	DGYXZXSVWSZOGH-WPYKKVEZSA-N	486.645	4.132	30	40	JIEB	biogenic,in-vitro
COC(=O)c1sc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C	9142368	GOOQPOONZFLQDO-UHFFFAOYSA-N	458.348	4.157	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21	9171152	DCPNGJFYJMSUQT-UHFFFAOYSA-N	465.369	4.188	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	9292409	XHHOJGWNHZFDBJ-VWLOTQADSA-N	484.508	4.196	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O	9557330	UUZMJNTYGTWZPX-LJQANCHMSA-N	463.471	4.090	30	40	JIEB	
C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1)C12CC3CC(CC(C3)C1)C2	15396035	AXMRJKHECOUZJR-SLFMHBNRSA-N	477.630	4.475	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C	19928761	YAFRXHCILHPMLV-XMMPIXPASA-N	464.562	4.098	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1	27020907	OTIPFBMDQUULEN-HSZRJFAPSA-N	465.546	4.370	30	40	JIEB	
Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	102893922	YZTWGONQRDQSBL-ZZIWUOEGSA-N	483.499	4.250	30	40	JIEB	
O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1	102947550	AEFDKHFSZLMNIY-COOPMVRXSA-N	495.004	4.312	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c1	102962232	MCXGXOIWMHRTNA-SIHNDCSESA-N	476.558	4.259	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	104124576	PBKJJJPFLZSGSW-ZHHPLPSFSA-N	487.468	4.188	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)ccc1Cl	222350480	XJWYJRIGKXLOAA-WYIWVWPGSA-N	464.905	4.164	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl	222364328	ORYFZRPEIWTRLT-MSJYVKTBSA-N	462.933	4.315	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1	408789746	KTINYNWZAYXARM-XAEZOWLJSA-N	460.353	4.447	30	40	JIEB	
Oc1c(I)cc(Br)cc1/C=N\NC(=S)Nc1ccccc1	409090057	QBNCIAHZAIZOGQ-IUXPMGMMSA-N	476.137	4.080	30	40	JIEB	
O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(N2CCOCC2)c(F)c1	409132325	XHUAYUWWDPEULP-PDGQHHTCSA-N	462.344	4.316	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)SC1=S	409208088	AUAWQFGSCBXCCG-CPNJWEJPSA-N	452.557	4.178	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)O	409310124	QTCVIYZPURVTLV-KBPBESRZSA-N	472.339	4.407	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1	409372873	NLSZIGLLOJTDHN-SSDVNMTOSA-N	481.372	4.153	30	40	JIEB	
CC(C)OC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531384966	PQPOSUIOGXSITR-JFLMPSFJSA-N	486.484	4.184	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccn2)cc1	1413530	BREZRLPTHXRJLE-DEOSSOPVSA-N	453.498	4.393	30	40	JIEB	
CCC[C@@H]1S/C(=N\N=C\c2c(OS(=O)(=O)c3ccccc3)ccc3ccccc23)NC1=O	2157904	OYPPUCNAEPNRFX-SGSZHJQISA-N	467.572	4.329	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)C)cc1	8981430	VFKRXVORPXKBNE-AYWGPLOBSA-N	454.542	4.376	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	9454070	OVJZYDHBNNXQTK-QHCPKHFHSA-N	461.470	4.228	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2cc(C(=O)O)ccc2c1=O	13145894	MIAMJTZLMGRBPH-CYBMUJFWSA-N	494.598	4.069	30	40	JIEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)CC2)nc1	14730741	MOJYQRLIWUIIDW-UHFFFAOYSA-N	455.349	4.360	30	40	JIEB	
O=C(/C=C/c1ccc(-c2ccccc2F)o1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	19165263	LLVKRHNJTFEXMR-ACCUITESSA-N	453.495	4.208	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccccc1F	20309293	RNKMTTQGMKVFBY-FQEVSTJZSA-N	491.357	4.214	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(OC)c1OC	20393874	LIUDSUBMKQJCEA-DEOSSOPVSA-N	496.604	4.411	30	40	JIEB	
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@@H]12	20466494	UDAIMKMHXYHGJA-DNFKRXILSA-N	493.673	4.494	30	40	JIEB	biogenic,in-vitro
Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O	33783002	LWVNKGITWRIDLI-RWUVGJFLSA-N	491.660	4.407	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	33834310	ONBYBEZCUFDFTA-JDNRESRGSA-N	455.551	4.040	30	40	JIEB	
Cc1nc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2n1-c1ccccc1	34889824	CFWSQZRCWNNMCX-UHFFFAOYSA-N	473.558	4.057	30	40	JIEB	
CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)c(F)c1	58176668	SCRKOEVTUQYPIB-MRXNPFEDSA-N	468.598	4.380	30	40	JIEB	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)c(C)c1	59679686	CNXHBAVHEYAQEH-BOPFTXTBSA-N	462.369	4.387	30	40	JIEB	
CN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)S/C1=N/c1ccc(C(=O)O)cc1	408788553	LCCZXTPTUMHLQL-RVIYGNEXSA-N	472.320	4.283	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1I	408961821	OFIMJWBVZRYXTN-MHWRWJLKSA-N	450.301	4.500	30	40	JIEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1	409165012	QYROEXIMWVCMKL-AWEZNQCLSA-N	495.885	4.031	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OC	409208655	DLKKNVLZTZYBFS-HBVQVORYSA-N	474.364	4.398	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409275053	HOWLULPSNXSBOQ-GFCCVEGCSA-N	492.757	4.333	30	40	JIEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC	409278501	FQLAUAOWNQLUJK-UHFFFAOYSA-N	456.340	4.349	30	40	JIEB	
COC(=O)[C@@H](C)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409288122	CYYNHGVEPNJSBY-CYBMUJFWSA-N	467.323	4.038	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c(OC)c1	1531325305	NMFVHEVWYFGPTA-FSJBWODESA-N	460.328	4.107	30	40	JIEB	
CC(C)CCOS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)OCCC(C)C)ccc1-2	3137976	LTBDMQNTUICFOL-UHFFFAOYSA-N	480.604	4.401	30	40	JIEB	
O=C(/C(=C(/S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(OC(F)F)cc1	3295793	KQOAVJHUHWSRHU-UHFFFAOYSA-O	457.478	4.033	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21	8922469	FEACXMXVXUFKFP-WOWPOYAISA-N	455.510	4.255	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	9223169	LQWWIJOJLPEZFS-GOSISDBHSA-N	499.342	4.460	30	40	JIEB	
C=CCOc1ccccc1CN(C(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc2c(c1)OCO2	9634122	HUCXTBCMXDIUDT-UHFFFAOYSA-N	479.554	4.372	30	40	JIEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21	10059126	INIHANIAITYKPW-QGZVFWFLSA-N	471.170	4.266	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc(F)cc1	12562594	HYLFIUDCPNEVLA-OEAKJJBVSA-N	458.471	4.379	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	33699468	UMIFMOILJTZWDL-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	101313822	IBCHXMDDFFYPEC-NKHPTUSLSA-N	490.600	4.338	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1	102727925	XQZQPICSPMEFGX-LFVOPCPISA-N	496.516	4.402	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	102858118	UPAYTXWACFEIIB-NXLSWJSLSA-N	495.576	4.456	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCN(CC)CC)CC[C@@]4(C)[C@@H]3CC[C@]21C	257173149	DVOZSEJSZPBEPC-FRAGQDGESA-N	483.697	4.144	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)cc1	408751895	DOIRDLFTEIEDQX-KOEQRZSOSA-N	480.567	4.228	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	408767127	VYNUMGFSKXBGOR-VPOPLMJOSA-N	462.933	4.315	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OCC)cc1	409362384	VDACJAXIWPELGR-UHFFFAOYSA-N	485.997	4.177	30	40	JIEB	
N#Cc1c(NC(=O)c2nn3cc(Br)cnc3c2Br)sc2c1CCCC2	1506558	QAQGKOHAKLVMBW-UHFFFAOYSA-N	481.173	4.319	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1	2618922	RMJGTYBPCMJZJB-NRFANRHFSA-N	474.512	4.495	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C	2749422	JXKBNANGRPROQO-QHCPKHFHSA-N	493.556	4.364	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1	4005036	IAICLGQBMSDLQQ-OAEOJWKDSA-N	480.605	4.242	30	40	JIEB	
CCOc1cc(Br)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c1O	8399610	WINANWQRUOJCBV-OZQNAZOOSA-N	477.336	4.485	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1	9068788	BSSZHVWZDHNAEV-DEOSSOPVSA-N	460.578	4.296	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	9350005	WOLBWZLKLPWNDF-QHCPKHFHSA-N	469.534	4.195	30	40	JIEB	
CCOc1ccc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198185	IBEYOYWLDLEKBG-FYSMJZIKSA-N	476.533	4.118	30	40	JIEB	
C#CCOc1c(Br)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OCC	32115689	YSXHMEYORUDVIZ-MSXFZWOLSA-N	457.328	4.027	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1	61996989	QCVIXAABXULAPJ-XDORCFIYSA-N	459.030	4.296	30	40	JIEB	biogenic
COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)c(OC)c1	408752424	HGKVCSWJMDGXEU-CXUHLZMHSA-N	466.300	4.200	30	40	JIEB	
O=C1C(=Cc2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)C(=O)c2ccccc21	408988272	DCSNATOLDROPOG-UHFFFAOYSA-N	455.455	4.184	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1F	409149248	ZSUAZYMPAGHFDD-QFIPXVFZSA-N	467.493	4.268	30	40	JIEB	
CCOc1cc2c(cc1C=Nn1c(C(C)C)nc3ccc(Br)cc3c1=O)OCO2	409306540	QSTNHHNABKUVON-UHFFFAOYSA-N	458.312	4.292	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1	409356655	GWEKXYKYPCTNSF-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc([N+](=O)[O-])c1OCC#N	1531188362	MYYZHZJJCDJCOB-MSXFZWOLSA-N	484.310	4.149	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	1059291	VZPWFMJZAKCGLW-FQEVSTJZSA-N	486.446	4.388	30	40	JIEB	
Cc1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1	3376825	DKTNCMQJGRPQKZ-UHFFFAOYSA-N	479.895	4.404	30	40	JIEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1c(F)cccc1Cl	6155992	RBDDOBJKAVBXPW-IIBYNOLFSA-N	465.930	4.170	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9312817	KAQZYMDVPPDKQO-FYSMJZIKSA-N	458.514	4.448	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(Cc2cccs2)c1C	9580366	FYBGGTVCLRDWBO-UHFFFAOYSA-N	488.617	4.005	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	13843721	SEAKRDOBSLQMHP-RINAVELBSA-N	478.979	4.204	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	16734444	XYLIHCXFTRCBRO-DEOSSOPVSA-N	484.508	4.212	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	32635274	IMNICCKSTDQOPT-JTDSAVPOSA-N	473.458	4.104	30	40	JIEB	
Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	34896675	XABLQLODENLWMI-HNNXBMFYSA-N	494.646	4.157	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975515	DYGPGHKLAIUGLX-IHIJCHFRSA-N	486.402	4.031	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1	101313895	IRWNTLUQWNTFLX-NXLSWJSLSA-N	473.481	4.238	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102511161	NHPTYKFWBCFDEF-MOBKVPTQSA-N	464.905	4.374	30	40	JIEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Br)cc2)C(=O)C(=O)N1CCCn1ccnc1	102529246	QERHMGKHCWDJSR-MRJHHRETSA-N	496.361	4.166	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118921708	YLGZIVFTZIXXIM-WYYYOIRDSA-N	485.665	4.103	30	40	JIEB	
C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccccc1	408566598	FRLGPQIDOHZKRD-LJQANCHMSA-N	473.352	4.460	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	409123830	FBVLGPJSJZTBSA-UHFFFAOYSA-N	485.496	4.359	30	40	JIEB	
O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1Cl	409409347	NVTMMLRRMCCXIU-USEHDAJUSA-N	455.297	4.354	30	40	JIEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccccc3Cl)c2c1=O	630218	DZTBIEKDPDVQEX-CQSZACIVSA-N	476.023	4.352	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9359104	STZKFFOXTLEQSR-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	9424866	NWNYKYVNFSDZCH-DEOSSOPVSA-N	457.482	4.245	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3	9716038	VKHARWZCKLMNEY-AWEZNQCLSA-N	454.621	4.318	30	40	JIEB	
COc1ccc(CN/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1OC	20195712	SOVCEWAGRNGRAR-YDZHTSKRSA-N	452.423	4.436	30	40	JIEB	
C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc3c(c2)OCO3)c1=O	28537285	UPADSRGLSYSQIW-UHFFFAOYSA-N	473.352	4.351	30	40	JIEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c(OC)c1	28721930	BIELPHVQEYZNTG-XBVAXDKDSA-N	497.617	4.460	30	40	JIEB	
C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2sccc2c1=O	32946300	CDCSNVXZVAVOIC-QGZVFWFLSA-N	457.552	4.097	30	40	JIEB	
CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(nnc2-c2ccc(OC)cc2)S1	102607481	FVPWSFQPXWYOPZ-UHFFFAOYSA-N	479.518	4.190	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccccc1	102875979	VTOCRZIUKWZZEC-JBCNATCCSA-N	475.372	4.137	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	102880170	OSUWXFKYCRFYSE-NXLSWJSLSA-N	484.568	4.387	30	40	JIEB	
COCC/N=c1/scc(-c2cccc(Br)c2)n1/N=C/c1ccc2c(c1)OCCO2	102959674	NVHNMRYDJWZDFT-BXWSFNFDSA-N	474.380	4.180	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)c(C)c1	226041370	SDXHVLCNDUYALM-UHFFFAOYSA-N	461.587	4.356	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1	408629688	GHAMIPRLCUNWDZ-UHFFFAOYSA-N	462.877	4.328	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1O	408860227	WYKCDEDPVSMGOO-ZSOIEALJSA-N	470.263	4.036	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc12	409307858	WOTJBCKOYXQJNX-UHFFFAOYSA-N	493.361	4.182	30	40	JIEB	
Cc1ccccc1NC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409403262	HIRQRWHSMRAHNW-WWLNLUSPSA-N	498.366	4.460	30	40	JIEB	
C=CCc1cccc2cc(C(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)c(=O)oc12	861841	GLPIBPILBVCPGE-UHFFFAOYSA-N	469.515	4.497	30	40	JIEB	
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	2448061	HSUVMFRAYZHWBR-OCSSWDANSA-N	493.527	4.320	30	40	JIEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc4ccncc4c3)c1=O)=N2	8860085	KYHGCSAOGYGZOO-RWTNITNYSA-N	471.969	4.170	30	40	JIEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CSc4ccccn4)c3)cnc12	9282694	YUPVDUHHHLNBBG-XODNFHPESA-N	471.542	4.465	30	40	JIEB	
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)cc1	9715641	UNDHSVBWNKNTRE-UHFFFAOYSA-N	481.496	4.316	30	40	JIEB	
N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccc2c(c1)OCCO2	9814724	MKKKMPRMWMXNAB-UHFFFAOYSA-N	467.576	4.152	30	40	JIEB	
COC(=O)/C(=N/Nc1ccccc1C)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1	13146751	LSXWDJOKRJMETP-RNDJKCMBSA-N	473.558	4.348	30	40	JIEB	
CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)cc1	13811160	AUDPSXFCBSVXLL-CZRYGKRYSA-N	483.568	4.303	30	40	JIEB	
C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(OC)c(OC)c4)sc3C)cc21	19820241	WUKAITBTGYEUEJ-UHFFFAOYSA-N	465.531	4.299	30	40	JIEB	
COc1ccc(CN/N=C/c2cc(I)c(OC(C)C)c(OC)c2)cc1OC	20196467	RCWRGLGAIOAHTB-FSJBWODESA-N	484.334	4.228	30	40	JIEB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1	33793100	SSXJEOLBNAOUIU-YAOOYPAMSA-N	488.543	4.373	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)c(Br)c1	33834254	WSQIWORFFRDESF-XTDINYQCSA-N	494.357	4.154	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1	100588099	FUZSIHSOELGVFU-QYBDOPJKSA-N	493.556	4.343	30	40	JIEB	
CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc21	101085676	AXCHQWSZVFBZMZ-UHFFFAOYSA-N	487.604	4.428	30	40	JIEB	
Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C	102879494	FTNNVKZJSHIYEN-GHNGSUTGSA-N	453.451	4.434	30	40	JIEB	
CC/N=C1/S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C(=O)N1CC	408931365	KRNVCPJLJBROIF-IIEVRXRISA-N	457.527	4.164	30	40	JIEB	
C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409302504	FCBNEQGIHVUGMJ-HNNXBMFYSA-N	464.478	4.087	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OC(C)(C)C	409408916	ZVHRPICOPWHZMM-BIPCEHGGSA-N	461.356	4.166	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1OC	1531231546	MYTJFIKHAHBDLR-FSJBWODESA-N	460.328	4.020	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	2754642	ZXQDVOCCGMNGNT-OAQYLSRUSA-N	494.382	4.014	30	40	JIEB	
COc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N(C)C)n3)o2)c([N+](=O)[O-])c1	6878731	IGFPVUZELVGBDS-DHRITJCHSA-N	492.471	4.443	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9066039	LLLHYXLIJQORPR-ZHHPLPSFSA-N	452.551	4.306	30	40	JIEB	
CCOc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(OC)cc3)ccc2C1=O	9420281	QXCXYDDLOMEQQO-UCQKPKSFSA-N	452.484	4.478	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	15837094	WTHPMRUPNWPKMT-NSYGIPOTSA-N	469.541	4.250	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	19943838	UHZKAJWBEKWXFW-SPLOXXLWSA-N	469.559	4.309	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20150016	PSIQQKRVWVXYJY-QFIPXVFZSA-N	463.490	4.261	30	40	JIEB	
COc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C	34909652	SETQXSDBGAMVGR-FGVGNIIDSA-N	466.607	4.352	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1	35164135	NIYYHBGKNZDKID-HSZRJFAPSA-N	487.468	4.499	30	40	JIEB	
CCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100655719	RKMRXWQWOIRPOQ-QNVRROQPSA-N	484.552	4.188	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	102503892	FBCAYTONXPSHQF-NXLSWJSLSA-N	474.513	4.119	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC	102524245	WWEFOIRQVAZSCF-MRJHHRETSA-N	493.387	4.384	30	40	JIEB	
O=C1N/C(=N\N=C2/S[C@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)CS1	102844999	VRWKFAKEXHDRDD-JEOADQEBSA-N	482.587	4.001	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1	408791181	VYJMIUFWWYQFFJ-LPYMAVHISA-N	493.370	4.320	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1[N+](=O)[O-]	409318927	YQOZADMJFFYYFQ-LBPRGKRZSA-N	489.326	4.480	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Br)c1	4786771	WNVXJFMQFHADDP-LLSQANQASA-N	476.367	4.014	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	8740762	JGJKETOYFGQWDG-DEOSSOPVSA-N	482.577	4.026	30	40	JIEB	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccncc4)nc3c21	9429822	LAQKRHPTPYSCSG-HXUWFJFHSA-N	453.502	4.362	30	40	JIEB	
CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1	9483379	FWKIOYPTXJPQKK-MHZLTWQESA-N	460.622	4.371	30	40	JIEB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCCCC#N)c(OC)c3)C2=O)cc1	15009006	BPPMXBSJQRMOOK-PXLXIMEGSA-N	495.557	4.451	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(O)cc2)cc1	16729742	MSZOKDSEMBLQAR-IBGZPJMESA-N	464.499	4.151	30	40	JIEB	
CCOc1ccc(/N=C(\NC)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	17136183	SGGAHOJIBFPFDP-KRWDZBQOSA-N	462.369	4.120	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1cccc(F)c1	20309934	HRRDPNCGQMRDPR-QHCPKHFHSA-N	454.542	4.458	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1	100588093	FUZSIHSOELGVFU-DWXRJYCRSA-N	493.556	4.343	30	40	JIEB	
CCCCCCCCCCCCNC(=O)CSC(=S)N(CCC(=O)OC)CCC(=O)OC	100927860	HKSGSTZTFVAKBA-UHFFFAOYSA-N	490.732	4.470	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c(OCC)c2)C1=O	409051268	JZGVLMMRSZCRBM-PDGQHHTCSA-N	473.934	4.306	30	40	JIEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	409065131	GLFFZTRFNCDIQT-CJLVFECKSA-N	476.529	4.444	30	40	JIEB	
C#CCOc1nc(Nc2ccc(Br)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1	3772093	MQRKMTWRLUWREH-UHFFFAOYSA-N	499.800	4.370	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9419787	YBCNEJUOOKCDIR-YKIWDAPBSA-N	493.050	4.363	30	40	JIEB	
N#Cc1c(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)nc(-c2ccco2)c2c1CCC2	9435936	YGWVMKFQZUTGGV-UHFFFAOYSA-N	461.953	4.116	30	40	JIEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)cc1	12500638	NTZIYLUOAWIBOW-HBAVYMRRSA-N	465.453	4.082	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc(F)cc2)c([N+](=O)[O-])c1	12562711	XATQMYNSDDYMMJ-OEAKJJBVSA-N	458.471	4.379	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)[C@@H](C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1	12820221	YOOBHHYSELVIDN-UWJYYQICSA-N	450.564	4.288	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(Br)cc1	13423934	SQKCLIFWVBGPFA-WXVFVKJXSA-N	462.369	4.438	30	40	JIEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	14117895	RRFDRLVGYITARW-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
C=C(C)CNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1	16138589	UIMDXGBFSFTJJF-FQEVSTJZSA-N	456.608	4.314	30	40	JIEB	
COC(=O)c1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)c3ccccc23)cc1	16194165	ANXDLGBZVOSMGF-DPCVLPDWSA-N	482.500	4.095	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20234205	IVNWCVJNJORNEH-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2ccccc2c1=O	20790597	NLRYEJBCHPDUDJ-CQSZACIVSA-N	450.589	4.371	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	34763522	FVASPFPGLOAGEQ-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1	102493517	XGVWOAYSJPTOMN-MOBKVPTQSA-N	497.661	4.201	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1OC	102732175	POKQTVUFDNCTJE-NHFXJNLRSA-N	499.317	4.389	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1	408624765	UGMOTGFNKWJOPJ-UHFFFAOYSA-N	452.532	4.448	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1	409325028	WARNOBHFGKEQFI-UHFFFAOYSA-N	465.145	4.462	30	40	JIEB	
C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42	524730704	SZLKSWITONCZAA-WKHBOMDVSA-O	496.587	4.259	30	40	JIEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC(C)C	4761583	LZPZMSQHAQRFAK-QPJICYPMSA-N	455.551	4.038	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1F	4767472	BSFZBQSJRQJAHK-OTPBECDQSA-N	455.526	4.315	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccccc2)nc1C	8742982	BFNDSSMLUWIPTL-GOSISDBHSA-N	464.499	4.030	30	40	JIEB	
N#Cc1c(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@@H]2C(c3ccccc3Cl)=NO[C@H]42)sc2c1CCCC2	9233174	YDZPFKLYFNJRDD-AOZBIIBSSA-N	477.973	4.327	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CCC)c2ccccc23)cc1	9281053	OIERZLZAYPAIOB-NDEPHWFRSA-N	492.572	4.001	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1	11852362	YVZAREIMYYLIFN-UHFFFAOYSA-N	475.570	4.435	30	40	JIEB	
COc1cccc(CNC(=O)CSc2[nH]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)c1	14236296	RGWBZCKIVXAALE-UHFFFAOYSA-N	488.594	4.454	30	40	JIEB	
CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2c(nnc2-c2ccc(OC)cc2)S1	15881891	UCFZVVBLBDIPAG-UHFFFAOYSA-N	494.573	4.299	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634334	DMJMZKFQMKXWCY-VDJQIKDNSA-N	469.415	4.228	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639415	CJCHATSCVHGQHB-RNEAELQVSA-N	454.923	4.150	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21	32910272	FWIZIRPEQRWYQX-JAIQZWGSSA-N	461.345	4.147	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	59485560	INPMONBEAXDEKQ-IICBLMSZSA-N	498.664	4.302	30	40	JIEB	
C[C@@H]1CCCN(CN2C(=O)/C(=N\c3ccc(I)cc3)c3ccccc32)C1	100152918	QATWVAXKVMWTDH-LYLVPTPKSA-N	459.331	4.448	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301360	PYONLGQLJJKDSY-LDSXRLKVSA-N	492.066	4.030	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1	102711522	SVYJRZNGHNFENZ-SBXHHDGASA-N	458.514	4.037	30	40	JIEB	
C/N=C1/S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1	229973938	PVOAZBBCZCKJKS-XEERYSGISA-N	490.532	4.206	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OC	409051409	CFSVFOJGKOLTRQ-ZROIWOOFSA-N	459.305	4.309	30	40	JIEB	
O/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1	409086531	FBXJRBBIKNYXFO-CAOOACKPSA-N	479.055	4.283	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OC	409249065	JFEBSSIYRFVGFA-LICLKQGHSA-N	456.951	4.225	30	40	JIEB	
Cc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)c1	2254414	UPDWFGQPCPLKDS-FJEPWZHXSA-N	452.493	4.426	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)Nc1sc(C)c(CC)c1C#N)(OCC(F)(F)F)C(F)(F)F	2283881	CLGHYZNFYQPLQV-OAHLLOKOSA-N	461.384	4.013	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OC	8438926	SFHDVWSHXRVLHL-QRBOLPMJSA-N	498.557	4.048	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccc(Br)c1	9071579	PIFBTSGPISXQTD-SELCWUDQSA-N	463.397	4.274	30	40	JIEB	
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O	9311634	MLDUKPDPOBCKJL-MTJSOVHGSA-N	466.515	4.135	30	40	JIEB	
Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(S(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCCCN21	13041502	BKALDGJIXHAZES-LADGPHEKSA-N	466.994	4.485	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	15920300	GVTCIQNLVCDVGA-XMMPIXPASA-N	493.512	4.135	30	40	JIEB	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CN2CCOCC2)cc1	19944038	NEDRNTRRILOYOA-MHZLTWQESA-N	459.590	4.470	30	40	JIEB	
FC(F)(F)c1cccc(-c2ccc(/C=N\Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)c1	27062383	UVVPHBMWUUMAIE-DICXZTSXSA-N	487.486	4.033	30	40	JIEB	
Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)o1	33011653	GIXWCYGPKHFPHR-UHFFFAOYSA-N	458.474	4.249	30	40	JIEB	
CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O	35183277	RJSPDPPNHXARNK-HSZRJFAPSA-N	451.482	4.480	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@H](C3)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	90130177	GBBBBXJYFUYWJW-YDLSIGKMSA-N	464.605	4.077	30	40	JIEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1	95948601	PTOGGGDYPKYUJN-NRFANRHFSA-N	451.548	4.400	30	40	JIEB	
CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O	97954185	PGDPNHCTDOPHRS-LJQANCHMSA-N	467.614	4.444	30	40	JIEB	
COC(=O)C1=C2CCCCCN2C(=O)C(Cc2ccc(F)cc2)(Cc2ccc(F)cc2)C1=O	98212165	YPKVMMBKDPUUOF-UHFFFAOYSA-N	453.485	4.149	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	101317081	MIFDRWPYUWXSNJ-GVHUYXOVSA-N	477.051	4.309	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102368863	RHXGWCMPDVYJHL-WOOAAIBNSA-N	480.502	4.168	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC	102545923	UQXHPJOSOPOSEP-ZHHPLPSFSA-N	460.486	4.124	30	40	JIEB	
C=CC/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc(OC(F)F)cc1	105490879	NOBAETXXRNWZAT-ASJNRMFGSA-N	456.474	4.118	30	40	JIEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(Cl)ccc3O)C(=O)[C@@]12C	604405012	UEVBYTYEPGLNHI-GOOYREHVSA-N	469.877	4.040	30	40	JIEB	biogenic
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl	992285	VKKJDONHKPIKJJ-ZKWOTWPISA-N	470.860	4.015	30	40	JIEB	
CN1C(=O)/C(=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2cc(Br)ccc21	1583025	SBGOJHWPAGOLFA-LHLOQNFPSA-N	459.303	4.055	30	40	JIEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1	2383751	GTUTXCHBFIHQFB-VULFUBBASA-N	486.513	4.098	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1OC	4767744	FTXOIGVVQFDUCJ-PKAUSPCKSA-N	497.588	4.193	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4Cl)c(=O)n32)cc1	8445275	HKYZAJRMOSAUPS-QFVBLGFASA-N	495.000	4.017	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC	19938544	QTAYFKLBUVWBFI-QHCPKHFHSA-N	466.578	4.141	30	40	JIEB	
C=CCN1c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2-c2ccccc2S1(=O)=O	33271901	FHFRTOITGLDUPN-UHFFFAOYSA-N	450.516	4.318	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	35239462	JWAITRIPKWQICF-OACQNMCBSA-N	496.387	4.186	30	40	JIEB	
C[C@H](NC(=O)Cn1cc(C#N)c2cc(Br)ccc21)c1ccc2c(c1)OCCCO2	39761266	BHXJSZINVBKZOC-AWEZNQCLSA-N	454.324	4.314	30	40	JIEB	
Cc1ccc(NC2=C(C(=O)N3CCCC3)C(=N)[C@H](C(=O)Nc3cccc(C#N)c3)S2)c(C)c1	102183482	BLGXYPQKYVVKGD-JOCHJYFZSA-N	459.575	4.195	30	40	JIEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1ccc(Cl)cc1Cl	225871592	HIUDMPLXDSYKTM-UHFFFAOYSA-N	470.360	4.352	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1	408604862	IRJDEXCAPPOHLF-UHFFFAOYSA-N	452.532	4.094	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3)S2)cc1	408897060	QFPTYMXMPZUFDT-JCMHNJIXSA-N	496.566	4.363	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)O[C@@H](C)CC)C1=O	409217678	RKMASWOIJAZRFN-SEJMYLSOSA-N	454.342	4.392	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409306262	PIVVMXFRISVANV-CQSZACIVSA-N	472.339	4.105	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1C#N	409408234	XABHKZQSCGBZQS-BSWISCRUSA-N	475.932	4.330	30	40	JIEB	
COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccco3)C5=O)cc2c1	1082733051	UJJQOIRGDGVZFZ-LASGFXPTSA-N	455.422	4.187	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC	1531351641	ZOGQLJGUCHPHSD-WSDLNYQXSA-N	459.300	4.301	30	40	JIEB	
CCN/C(=N/c1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	2737324	WQCDLWNSNVZLKN-MRXNPFEDSA-N	450.333	4.251	30	40	JIEB	
Cc1nc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1	8860785	JKKYPXCXXJXCGV-UHFFFAOYSA-N	454.577	4.427	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	9007593	OVWYEIVLZLLZPP-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
C=CCN(CC=C)C[C@@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2ccccc2c1	9057264	LRFKJKYEQBIGNZ-RUZDIDTESA-N	450.604	4.378	30	40	JIEB	
COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(OC)cc1	9373029	JZUVQWBTLUJFCE-QJGDDPETSA-N	455.580	4.307	30	40	JIEB	
CCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1ccncc1	9587599	BSGFYQPJSIDEGQ-UHFFFAOYSA-N	475.578	4.412	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1	15133644	KNNHBOZFGJNLPY-FSJBWODESA-N	489.323	4.113	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1	16741624	FQOVJYUQCSLRQW-MZNJEOGPSA-N	462.590	4.447	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCC(=O)OCC	59135547	XUCPFJDQDOEOME-CPNJWEJPSA-N	452.438	4.003	30	40	JIEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1	62726482	ONLCBOJOBZWYAY-VMPITWQZSA-N	476.886	4.027	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104186990	KEYLFKXXGKWFAU-MRJHHRETSA-N	496.361	4.166	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3c(C)cccc3C)N(C[C@@H]3CCCO3)C2=O)c1	105758130	JYRXMAVEJIHHKC-IZBLMAQXSA-N	497.617	4.460	30	40	JIEB	
N#Cc1cn(C(=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc12	226362761	ZKGJITXKJPZLDQ-UHFFFAOYSA-N	451.486	4.436	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409330748	LUDZSYCZGDDPSD-QGZVFWFLSA-N	450.564	4.247	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1	8877031	LOPNDILTMIBPEJ-UHFFFAOYSA-N	460.574	4.380	30	40	JIEB	biogenic
Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)c1	9290965	VAAXFIYAWIUCBE-LWHAXBPHSA-N	485.996	4.311	30	40	JIEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1F	9309933	SOMNFVYIJHIZQX-OGLMXYFKSA-N	491.571	4.245	30	40	JIEB	
COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC	12371258	LTRMVIJAKVNGSJ-GFQWBHFJSA-N	497.526	4.089	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	13132848	RCPVSLMJYLZQQW-UOODYVSWSA-N	483.546	4.048	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3cccc(C)c3)Nc3nc(C)cc(C)n3)c2c1	14729810	OHYOKEFZXYMOIU-UHFFFAOYSA-N	456.550	4.332	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)cc1	20332114	JMSHXJAELMORME-XMMPIXPASA-N	464.562	4.076	30	40	JIEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32634390	SYAASBAMAMGYFE-SDMCOGSRSA-N	494.594	4.159	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634697	GHPPLKVLAROTKA-XWFMMPOZSA-N	489.833	4.491	30	40	JIEB	
CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O	95597840	DNJMJNQCKJUEEF-UHFFFAOYSA-N	453.587	4.198	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2OC)cc1	101287704	KAWZYNLALQUREL-IUKMQXEJSA-N	486.524	4.286	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102856814	BRUNKISQTRKERV-JBCNATCCSA-N	487.394	4.221	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1	102882187	VGXUZDIGZIKULA-NHFXJNLRSA-N	463.361	4.294	30	40	JIEB	
N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)cc2)CC1	222554629	RAQJHKIUXAJCBG-OAQYLSRUSA-N	459.571	4.434	30	40	JIEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	408832178	RMHUXKLTQFSKPX-LDADJPATSA-N	490.899	4.189	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccc(F)c1	4767377	JOASUGIRDJWOAK-CHVDNLQBSA-N	493.531	4.191	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl	8904638	OGVHJNCVUQUGDC-YDJIHCHBSA-N	463.361	4.375	30	40	JIEB	
CC(=O)c1ccc(N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)c(F)c1	9204222	CTVUOZDFRPBLAG-UHFFFAOYSA-N	468.598	4.381	30	40	JIEB	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C	9988919	MRNFTEZTEDJWQE-CZQLGGELSA-N	463.365	4.158	30	40	JIEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)CC1	12421291	DPERQFQSUGUELQ-UHFFFAOYSA-N	462.575	4.197	30	40	JIEB	
CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OC)cc1	12653295	FYWJSOVNXDJHAP-QHCPKHFHSA-N	485.584	4.287	30	40	JIEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2C#N)C1	14240892	JKRBENPJAHMHAN-SOKVYYICSA-N	490.629	4.493	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OC)c1OC	15008546	UCXGXBVVPOCUAL-DEDYPNTBSA-N	452.532	4.416	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	15837092	WTHPMRUPNWPKMT-SSOJOUAXSA-N	469.541	4.250	30	40	JIEB	
COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC	17971055	LXIYDPZIMAOWJE-QHCPKHFHSA-N	463.534	4.022	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(F)c3)oc12	20219187	VLXZQMROSFDQEG-OAQYLSRUSA-N	452.482	4.111	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccs1	20292578	HOMKAQVGHNNGCI-AOMKIAJQSA-N	454.592	4.382	30	40	JIEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3ccccc3c2O)=C(O)C(=O)N1CCCN(C)C	20309095	VKUBYYBNDMNXRG-QHCPKHFHSA-N	460.530	4.084	30	40	JIEB	
Cc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)cc1C	22019651	ZIWJXRIYCJULGI-UHFFFAOYSA-N	483.553	4.315	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC	33834421	WEZMTGIXTGJHGJ-NKHCLAMKSA-N	485.577	4.049	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C	34888668	RSRJUAXAGIPFFL-PDXHDDNESA-N	455.551	4.040	30	40	JIEB	
O=C(CNC1(c2ccc(Cl)cc2)CCCCC1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	78724190	KPQLETBAHQHMFG-UHFFFAOYSA-N	489.041	4.198	30	40	JIEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc4c3OCOC4)cc2)n1	100114393	PCNMMBQDGINXOY-AUEPDCJTSA-N	458.927	4.165	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1O	101058424	AKNGBGPREFNSAM-UZEJHQAJSA-N	479.529	4.078	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102511152	NHPTYKFWBCFDEF-HOGKFDNTSA-N	464.905	4.374	30	40	JIEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918711	JDITZWADFKGZGB-OVQSNVQGSA-N	484.637	4.057	30	40	JIEB	
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccc(OC)c(OC)c2)S1(=O)=O	224572513	BLNCVEAEFLXBFK-UHFFFAOYSA-N	490.581	4.115	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(Cl)c1	409290915	NXPOUYOZQDTNOW-UHFFFAOYSA-N	492.757	4.333	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1cccc(F)c1	409350533	RSHDMSILNWVZKR-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
C=CCn1c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)nnc1-c1ccncc1	1016801	QJUAXOYNEOZHPE-SFHVURJKSA-N	460.519	4.182	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	9328277	DQRQPRHCDVXWTD-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1	9360571	PKJMHTRZDHRJEY-HSZRJFAPSA-N	451.567	4.181	30	40	JIEB	
CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)c(Cl)c1	9846386	SRFJPGWLNLJRBH-GUYLDNPGSA-N	452.319	4.282	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N/C(=O)/C=C/c3ccccc3)Nc3nc(C)cc(C)n3)c2c1	10059720	XVFVBQGESHMYLX-FMIVXFBMSA-N	468.561	4.424	30	40	JIEB	biogenic
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1	15920297	RLIVGPXWRWJSRQ-DEOSSOPVSA-N	493.512	4.135	30	40	JIEB	
COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1	15931919	IIBPXMSGGTTWOA-BOPFTXTBSA-N	474.336	4.260	30	40	JIEB	
CN1CCN(C[C@H](O)CO/N=C(/c2cc3ccccc3o2)C2CC(C)(c3ccccc3)C2)CC1	20528713	HPIJBBGTQSUOMB-FANXEZMUSA-N	461.606	4.130	30	40	JIEB	
Cc1cccc(-c2nnc(/N=C(\O)CN3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)s2)c1	21704724	VITJUPPJEUJYAA-UHFFFAOYSA-N	499.662	4.033	30	40	JIEB	
Fc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)cc1	408721105	KOAXZHNPGHEZQK-WYMPLXKRSA-N	462.316	4.344	30	40	JIEB	
COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I	408796540	PBZZBEXIGJYGEL-PMDYYOJLSA-N	494.310	4.232	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C(=O)NC1=S	408903095	PCVSFUNKOVYABA-OVCLIPMQSA-N	491.352	4.083	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(N)=O)cc4)c3C)S2)cc1	408949224	ABXACVPHFCRCMC-HYARGMPZSA-N	460.559	4.483	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	409104079	DHUMMEADDSSJJH-LZYBPNLTSA-N	470.341	4.010	30	40	JIEB	
C#CCOc1ccc(Br)cc1C[C@@H]1SC(=S)N(CCc2ccccc2)C1=O	409162733	ZGUDBPHVWHXKPF-IBGZPJMESA-N	460.418	4.475	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1C	409363492	WUZNDOUTQJKFSZ-UHFFFAOYSA-N	473.961	4.226	30	40	JIEB	
C=CCOc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409409185	UCIBMWOHIFBCNI-GVAFMPQTSA-N	479.758	4.207	30	40	JIEB	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	2058768	ZPWCZTSJKRTPLG-QFIPXVFZSA-N	458.511	4.313	30	40	JIEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C(C)C)cc1)C(C(=O)OC)=C(C)N=2	2186288	OCUBHFZSLMSQSR-ZDQFFALBSA-N	488.609	4.096	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nnc12	3283135	HLGSWHJMZJVTSA-UHFFFAOYSA-N	473.558	4.265	30	40	JIEB	
C/C(=N\Nc1ccc2nnc(-c3ccc(Br)cc3)n2n1)c1ccc([N+](=O)[O-])cc1	8432867	LEGVHFNZQMRXHS-CIAFOILYSA-N	452.272	4.298	30	40	JIEB	
COCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N\c1ccccc1	8662716	RRSXNCSSNNVYAN-WJCPARMISA-N	480.327	4.247	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9360719	BMISTHYTCVBAJW-AFMDSPMNSA-N	499.567	4.440	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C	14600689	OLANJUJTBUWNDK-UHFFFAOYSA-N	455.540	4.185	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1	15934790	YBZSPYNGANYAPU-HJPURHCSSA-N	461.493	4.014	30	40	JIEB	
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1	20463843	CIVNXJZKLVLZFZ-XMHGGMMESA-N	460.481	4.467	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1	23982824	GAOCWTIZUAPVTL-OUKQBFOZSA-N	474.568	4.164	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635062	GXTFUULHVLVVRF-VRVOZCJNSA-N	489.833	4.491	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	101072892	YDZPDSDQBFUIEY-UYTDBDHRSA-N	486.303	4.440	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	102880851	MOOGHVZFWDDXSC-SBXHHDGASA-N	483.561	4.202	30	40	JIEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223529573	OSBWPBWVSDGNOC-MUUNZHRXSA-N	488.584	4.327	30	40	JIEB	
CC(C)OC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408619212	GXFPLFGBNHBDOI-SIAIGSQXSA-N	465.505	4.002	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1	409162738	ZJCBYXNCDALIHN-VVHSMDIASA-N	451.320	4.169	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC	409173149	LAVFRNRGNKTBHY-CIAFOILYSA-N	466.515	4.135	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(O)cc2)cc1OC	1413241	YJAODGKQCWWSBJ-DEOSSOPVSA-N	459.498	4.230	30	40	JIEB	
COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N	8846729	XTKHSWCLJFBTJV-UHFFFAOYSA-O	467.537	4.234	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC	9123423	MVNNWCVQRMLHOW-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1C	9379911	OWGQETULTDDSJD-DEOSSOPVSA-N	458.518	4.213	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3	12851101	HRDQLNXMRJJJEX-UHFFFAOYSA-N	499.658	4.291	30	40	JIEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)Cc1ccc(C(C)(C)C)cc1	13638254	LPGPLBXMFLZLNY-UHFFFAOYSA-N	484.666	4.305	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	17138481	YOKUWRLEXONRBL-XMMPIXPASA-N	474.513	4.194	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	35877297	RZROCUYZRCVMSS-ORPRQENYSA-N	478.010	4.249	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1Cl	102494213	MSDQAUGVYBIZJB-ZHHPLPSFSA-N	495.963	4.456	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	102728577	CXUYMSAWUBUBIR-MRJHHRETSA-N	495.557	4.277	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102886125	VQFLEKPGWHENQX-NXLSWJSLSA-N	459.473	4.261	30	40	JIEB	
CCn1c(N/N=C/c2cc(I)c(OC)c(OC)c2)nc2ccccc21	408692177	GKUNDEALHFZVIX-RGVLZGJSSA-N	450.280	4.124	30	40	JIEB	
CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(F)cc1	408960520	GGFZVGBTLXXJLQ-KAJIUBQISA-N	492.576	4.263	30	40	JIEB	
COC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409279280	GQRRODMSLUGJNT-UHFFFAOYSA-N	498.451	4.152	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2	409323560	OIHNNQSVGGLSMQ-GFCCVEGCSA-N	458.312	4.292	30	40	JIEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O	409406986	ZDWUBVVSGLCDJZ-OAHLLOKOSA-N	477.904	4.460	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@@H](C)C(=O)O	1531283264	RDDMLBPMZUMTKB-ZFILKEQLSA-N	492.757	4.499	30	40	JIEB	
C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O	986226	OLYVXQUVPDYCLJ-UHFFFAOYSA-N	459.523	4.214	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl	2625132	GDTHWBPMVFMBIP-XMMPIXPASA-N	494.024	4.465	30	40	JIEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1C	8835004	NQPBPALZHASOMW-NRFANRHFSA-N	479.920	4.245	30	40	JIEB	
C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(Cl)cc1	8936002	FIEFYHMESUHTIM-HXUWFJFHSA-N	454.983	4.477	30	40	JIEB	
COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCC(=O)O	9197223	XYCCWCHMRLYAMR-QPSGOUHRSA-N	462.127	4.352	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC	9243473	UDESFKNKOZFEBL-QHCPKHFHSA-N	453.535	4.345	30	40	JIEB	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(OC)cc2OC)cc1	9373974	WBTSEBIAJUPUDF-QHCPKHFHSA-N	490.468	4.404	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)nnc1-c1ccccc1	13137465	IKBJKQLPASINBS-UHFFFAOYSA-N	499.662	4.201	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC	18200726	XMTVWQKLZYYXTO-SZNDQCEHSA-N	485.466	4.312	30	40	JIEB	
Cc1nn(-c2ccccc2)c(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C#N	18527615	BSCYYPVOBPQBFN-IBGZPJMESA-N	457.559	4.234	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639251	UZICHHYKPAAOGB-JLBSRVSVSA-N	489.833	4.491	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)N=C2O)cc1Cl	33449125	SUKYZVOYCMSNOL-DHDCSXOGSA-N	473.268	4.299	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	35880401	JTAFWDPDRLEFDA-XORNHQRDSA-N	468.594	4.099	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)c1cccc(OCc2ccc(F)cc2)c1	36386080	KKOIQOFWANKGKJ-UHFFFAOYSA-N	467.522	4.128	30	40	JIEB	
CC(C)(CNC(=O)c1c(F)c(F)c(F)c(F)c1F)CNC(=O)c1c(F)c(F)c(F)c(F)c1F	95540815	PGCONFVGCJQMLN-UHFFFAOYSA-N	490.297	4.264	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	102710930	JXPVDKHXFMMOJS-GHNGSUTGSA-N	482.489	4.012	30	40	JIEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Br)o1)[C@H]1C=C[C@H]2C12CC2	408977703	XFEXMJRIILJBCM-AAYPAXKJSA-N	482.290	4.148	30	40	JIEB	
COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	409345497	JFGGBDRWUHQUNY-UHFFFAOYSA-N	483.619	4.254	30	40	JIEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(C)c1	409406955	RVAGGIOQJXCBLE-KLDKWKSESA-N	495.373	4.486	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)cc1	1531234260	SFYBFMLBKIHRTP-REMUQMNCSA-N	472.339	4.107	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(F)c1	4767684	VWPJANHYJJQFSP-XTZPKPCCSA-N	493.531	4.061	30	40	JIEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1	9174356	IJKOTZBWKWAMCI-NHFXJNLRSA-N	469.335	4.179	30	40	JIEB	
CCOCCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222976	WZTFJJMSEHOYPY-WGPBWIAQSA-N	497.599	4.295	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	9349610	AVHVRLYUBUBQBK-XMMPIXPASA-N	481.545	4.252	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CCCCC1	9368605	VQZYHTQVIBCZGL-GOSISDBHSA-N	455.628	4.468	30	40	JIEB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	9415561	FLVZNXNWJYPEAJ-OUKQBFOZSA-N	460.559	4.496	30	40	JIEB	
COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3C#N)CC2)cc1	9434280	JTPWMDFZQWZCIO-UHFFFAOYSA-N	472.545	4.163	30	40	JIEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	12409980	ZDPQOFSWVWFFKL-WYRIXSBYSA-N	454.508	4.136	30	40	JIEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc(OC)c1OC	12621539	IGNGGICSWDOYPU-JOCHJYFZSA-N	475.549	4.178	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C)c3nc4ccccc4nc32)c1	14901046	XPSTXBZZGGGEMN-UHFFFAOYSA-N	499.596	4.108	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C)c(C)c2)cc(OC)c1OC	18198221	OYZYLFOZVIGDCW-OSPHWJPCSA-N	460.534	4.336	30	40	JIEB	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	19830837	ZZEZHVSLQDKSLI-VWLOTQADSA-N	463.530	4.424	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20266070	DTWXMQRBWMGLRX-DEOSSOPVSA-N	466.578	4.322	30	40	JIEB	
CC(=O)Nc1ccc(/C=N\Nc2nnc(N/N=C\c3ccc(NC(C)=O)cc3)c3ccccc23)cc1	31670002	BDMPCNLISIQQQY-USYBVIFISA-N	480.532	4.439	30	40	JIEB	
COc1cc(OC)cc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1	32984478	IKFIFQARTQAPLS-UHFFFAOYSA-N	481.526	4.371	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3cccnc3)c2c1	35165382	XAFHUBOBLCKDIP-XMMPIXPASA-N	498.495	4.301	30	40	JIEB	
Cc1ncc(CN2CCN(CCC#N)CC2)c2cc(C(=O)c3ccc(Br)cc3)oc12	95478313	OXKRBMDAAQNELZ-UHFFFAOYSA-N	467.367	4.161	30	40	JIEB	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N\O	102942072	WPRRKHZUQPPHGI-HLHDEOROSA-N	461.088	4.259	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O	252679475	NAEFEKWELWZJIA-SKMVBMGLSA-N	485.621	4.286	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)c1	408702759	QNPIUFYXWCMCHR-QFIPXVFZSA-N	484.505	4.005	30	40	JIEB	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408821250	FIHDTWOQDZTFTK-GTWFGUSFSA-N	497.620	4.247	30	40	JIEB	
O=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccc2c(c1)OCO2	409148965	VDGVMBMQSOYKIJ-UHFFFAOYSA-N	479.448	4.487	30	40	JIEB	
C=CCN1C(=O)/C(=C\c2cc(I)c(OCCC)c(OC)c2)SC1=S	409329007	BYGXWYCGFNLRDO-GXDHUFHOSA-N	475.373	4.476	30	40	JIEB	
O=C(Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21)Nc1ccc(Cl)cc1	409407139	LCWZWVFXINUSRI-FLBGIQCYSA-N	472.932	4.074	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1	1830566	YMJMMMPIWJFXET-FNGUVFISSA-N	485.392	4.271	30	40	JIEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6446315	KUPOTAGFICRNSR-VTJDKEBTSA-N	470.437	4.476	30	40	JIEB	
Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)c1	9446214	YIJSQYLESOJELR-UHFFFAOYSA-N	493.614	4.497	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NN=C(C(=O)c2ccccc2)C(=O)c2ccccc2)c1	9662131	VFIOSYVJRUWPAE-UHFFFAOYSA-N	493.585	4.259	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1O	9934766	OWOYQCXGVGHGMQ-NGYBGAFCSA-N	460.082	4.065	30	40	JIEB	
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3c(C)nn(-c4cccc(Cl)c4)c3Cl)C2=O)cc1	10276304	FHXNHTFYLNMFQU-RVRSLOCESA-N	472.332	4.297	30	40	JIEB	
COC(=O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1	12529208	BIBWYIDZGNOPAG-YDZHTSKRSA-N	488.909	4.282	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c1	18180411	LVPUZIXAKDOORG-PQHDRGKASA-N	490.585	4.302	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN(CC)CC)c1	20310553	FAVHNSUDQCHTSU-XMMPIXPASA-N	466.578	4.410	30	40	JIEB	
COc1ccc(CN/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1	20575812	ICHPSWPYLPSRKB-MOSHPQCFSA-N	458.536	4.060	30	40	JIEB	
C=C(C)CN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3	21180357	MUHCPRGWBNPFCU-MRXNPFEDSA-N	461.653	4.033	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1OC	26688817	CKOQWDXZIDBKTO-OEAKJJBVSA-N	472.592	4.058	30	40	JIEB	
CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\O)c1nn(-c2ccccc2)c2c1CCC2	40129693	SSCQSXSVFHCNQV-UHFFFAOYSA-N	490.379	4.216	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1	100918159	HJQKAUXUBWDLEK-HJNYFJLDSA-N	476.554	4.406	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	102162167	QYVHCWZIZHRQER-CJKMCJCZSA-N	451.748	4.427	30	40	JIEB	
Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C	102531933	OZPOEIFANBKRIK-GHNGSUTGSA-N	453.451	4.434	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1	102875672	CYTHJYXFWQQXBU-OTQMSCLFSA-N	470.525	4.426	30	40	JIEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1	223320966	OSAGCHIBLXEAIF-MHZLTWQESA-N	458.558	4.319	30	40	JIEB	
CC(C)OC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409405876	PFFKHBKRQYFDEJ-UHFFFAOYSA-N	484.556	4.342	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)c(OC)c1	524730993	GBKPWCCKRYFNJD-JHHOAVTDSA-N	474.465	4.475	30	40	JIEB	biogenic
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)O	1531310135	RTOQTQVIEFFXLF-DDFZXGMKSA-N	488.338	4.027	30	40	JIEB	
N#Cc1c(NC(=S)NC(=O)c2cc(I)ccc2Cl)sc2c1CCC2	678897	VFUJZHNSLATPDU-UHFFFAOYSA-N	487.775	4.493	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O	2486831	LFIAZWYEJLQCRY-UHFFFAOYSA-N	491.334	4.439	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O	2727207	JDAIQDXRMSUUME-UPCLLVRISA-N	491.565	4.406	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	8738581	DHTJWDUIKWAZQN-NRFANRHFSA-N	463.446	4.461	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21	9427601	NFPFTRNKHLOOPI-GBEXAXCTSA-N	481.346	4.097	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)n(C2CCCCC2)c1C	9579208	HOWOQQSMWDWWMN-UHFFFAOYSA-N	477.609	4.477	30	40	JIEB	
Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1	9606732	RJJCQGOQYCDIRA-LJQANCHMSA-N	464.595	4.084	30	40	JIEB	
N#Cc1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)sc2c1CCCCC2	13572883	XSJSPIMEZISOCO-CVEARBPZSA-N	498.699	4.126	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20263372	DBGDDMPFFXKORR-OAQYLSRUSA-N	487.394	4.378	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(OC)cc1	20310317	MRWHQZQUXMARKQ-HSZRJFAPSA-N	452.551	4.019	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1	24080914	PBFNLDYFEHROHB-NRFANRHFSA-N	487.394	4.296	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639336	MCLXTVIVOGWBGK-BOJWAVRLSA-N	479.849	4.140	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	97513852	OARLDOCOHXWXBQ-WGAFTOFOSA-N	472.632	4.100	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1	102402524	LBUDBEVAOLQUSL-QKJBWNOYSA-N	483.572	4.475	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102716622	LMFFVWJNBYYXMZ-SELCWUDQSA-N	482.514	4.165	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@@]23[C@@H]4[C@H]5[C@@H]6[C@H]2[C@@H]2CCC[C@@H]2[C@H]6[C@]2(C)[C@H]5[C@@H]5[C@H]4CC[C@H]5[C@@]32O)cc1	104294968	NTDBTKBECTYHHJ-RSTKRWRBSA-N	466.643	4.262	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(OCC)c1OC	214498003	WXBYJPGOBAFRQQ-XSFVSMFZSA-N	452.532	4.497	30	40	JIEB	
CCN(CC)CCNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H](O)CC[C@H]34)[C@@]2(C)CC1	257173658	UJVCRILIBAXCML-ZEODVNFPSA-N	459.675	4.141	30	40	JIEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccccc1	409064845	FUOZGBQHYFASMO-WYMPLXKRSA-N	455.858	4.115	30	40	JIEB	
CN(/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	409214128	WEURWRJEIOBYQZ-OVVQPSECSA-N	489.580	4.281	30	40	JIEB	
CCOC(=O)COc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409280452	KFSQRKTVNFPZAI-UHFFFAOYSA-N	494.345	4.445	30	40	JIEB	
C#CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409285332	WIOUVTZHOUYQHJ-UHFFFAOYSA-N	483.322	4.259	30	40	JIEB	
COC1CCN(C2(CNC(=O)c3cn(CCC#N)nc3-c3ccc(C)c(C)c3)CCCC2)CC1	609347159	ZCCMCNRMXBGEMO-UHFFFAOYSA-N	463.626	4.234	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c([N+](=O)[O-])c1	1531342726	KFABIWRVNRMGIW-JHAVZTMOSA-N	459.300	4.472	30	40	JIEB	
CC(=O)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	1531385516	LGWGDEAUSQCRIC-DHRITJCHSA-N	462.849	4.433	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O	981585	YWYQDJNZNZVRNS-KBVGCWLLSA-N	471.316	4.147	30	40	JIEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C#N)C1	9216731	JPIMSIYFOCUADP-HNNXBMFYSA-N	456.612	4.354	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	9454068	OVJZYDHBNNXQTK-HSZRJFAPSA-N	461.470	4.228	30	40	JIEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])ccc1O	9613196	SJCLJCQYPWADKB-YDZHTSKRSA-N	470.507	4.173	30	40	JIEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3	9632496	BKPIIYJIIIMRHC-UHFFFAOYSA-N	455.605	4.119	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12402199	VCSBAIUGIHELEK-VWLOTQADSA-N	485.506	4.117	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC	19805606	QJHKLKCEAHHSOC-OAQYLSRUSA-N	458.511	4.168	30	40	JIEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1O	31959086	PRRFUBCOGSRVLM-UHFFFAOYSA-N	453.535	4.171	30	40	JIEB	
C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	67898893	UAXRWSYCIQZXAB-OGAHGUBHSA-N	487.644	4.432	30	40	JIEB	biogenic,in-vitro
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	102518052	CEJGNLQGKLZEPG-NPJIAGGLSA-N	462.590	4.262	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl	102541646	OTESBFILLKTNBZ-WOOAAIBNSA-N	457.939	4.119	30	40	JIEB	
COc1cc(C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)cc(OC)c1OC	102947614	IXDQDFYCQFHWJV-XTCLZLMSSA-N	482.334	4.320	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O	103993156	GKYHPGVQGAFTJM-AMKIGSDESA-N	485.536	4.389	30	40	JIEB	
C=CCN(c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1)S(C)(=O)=O	224455705	RRUBHGQVCWWLSU-UHFFFAOYSA-N	460.606	4.035	30	40	JIEB	
CCOc1cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408563838	BBHYHVVRHRJGFH-WIEHBUQCSA-N	498.539	4.104	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702928	VRXAIAQBIQJKDQ-QFIPXVFZSA-N	484.505	4.093	30	40	JIEB	
CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C)cc1	408913326	PZBVCDBOMLDCPW-YWAKTBCMSA-N	453.564	4.270	30	40	JIEB	
CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCc1ccccc1C#N	409065349	KUVDHDIRMXVZGR-NGZBARDMSA-N	466.515	4.134	30	40	JIEB	
C#CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC	409290661	ACHYXXKGTJFESI-UHFFFAOYSA-N	460.715	4.024	30	40	JIEB	
CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(I)cc1	6198689	DCXYDGUULOEYPA-OAHLLOKOSA-N	453.663	4.153	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OC	8437770	SBYRRJIAYXKXBC-BOPFTXTBSA-N	491.281	4.218	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	8817767	BYTFEIHHWZQLEG-RUZDIDTESA-N	478.589	4.083	30	40	JIEB	
N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1	9119649	HTHVJENSSIQRDX-UHFFFAOYSA-N	468.535	4.386	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	9464671	OQNZABAWRWRAML-RUZDIDTESA-N	484.508	4.196	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)n(Cc2ccco2)c1C	12981788	VFWGIHVIVCWIAZ-UHFFFAOYSA-N	483.908	4.228	30	40	JIEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20102680	NAHRZQDTWCKADS-QFIPXVFZSA-N	468.619	4.346	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1ccc(F)cc1	33712003	HYLFIUDCPNEVLA-UCQKPKSFSA-N	458.471	4.379	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1OC	96921026	NBJSSVOZCRPTFB-VXLYETTFSA-N	473.959	4.491	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1	102485763	PKQFHDKBKAKKAO-MRJHHRETSA-N	451.548	4.245	30	40	JIEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102897080	XHIKKBFTSZAFRZ-SBXHHDGASA-N	481.545	4.095	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1	102897209	RQFXHPWRLIHFCN-NXLSWJSLSA-N	458.514	4.119	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	257379121	APMICFQMLNFXRZ-NCZWAGSDSA-N	456.579	4.055	30	40	JIEB	biogenic
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Oc4ccccc4C#N)c(OC)c3)C2=O)cc1	408742234	VMVJOCYZOXUDPE-DEDYPNTBSA-N	469.453	4.034	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	409054278	FEYSYQJQNOLHCG-WJDWOHSUSA-N	458.879	4.110	30	40	JIEB	
O=C(O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br	409093906	BNJUUTBQXUZFDO-RREIPUBJSA-N	452.614	4.426	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC#N	409341925	GGGPXRIWWMCAJY-BKUYFWCQSA-N	465.531	4.280	30	40	JIEB	
COc1cc(/C=C2/Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)cc(OC)c1OC	1081801574	UAKFGDVXVATPPC-IFQVXRHPSA-N	459.454	4.165	30	40	JIEB	
C=CCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)SC1=NS(=O)(=O)c1ccc(C)cc1	2032918447	MDYFIUPEXBERHN-RTPXDPCMSA-N	451.573	4.176	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccs1	3639496	FHDYFCJHQSUNMS-FYSMJZIKSA-N	453.560	4.308	30	40	JIEB	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(C#N)c4)c(=O)n2C3)cc1	4259075	HZPHZZGUMGMZHL-RBUKOAKNSA-N	498.543	4.024	30	40	JIEB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@@H]2O[C@@](C)(C#N)O[C@@H]2[C@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1	8740120	ASBOBFBLASTOAT-NIDMROIKSA-N	485.536	4.307	30	40	JIEB	biogenic
COc1cc(C#N)ccc1OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1	8881290	FSKNZQSAEISINB-UHFFFAOYSA-N	456.907	4.265	30	40	JIEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	9500283	BBKHKHQPDAOTIK-QFNLQLBXSA-N	492.387	4.348	30	40	JIEB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccc(Br)cc2c1=O	9508117	CICOOUSMTFUDCJ-UHFFFAOYSA-N	477.771	4.435	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1	9633371	FWLFJICQBOHFOA-UHFFFAOYSA-N	478.526	4.252	30	40	JIEB	
Cc1cc(C)n(N2C(=O)C[C@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)c(=O)c1C#N	12446022	LKCKRUNWWHTSLA-QGZVFWFLSA-N	455.436	4.015	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nnc1-c1ccc(Br)cc1	13097489	QLRKINKQGCWBJK-HXUWFJFHSA-N	499.434	4.302	30	40	JIEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	16740922	WCOXROPHTDIVGT-PPFPCCQSSA-N	464.996	4.452	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(F)cc1	20289271	YETOMYMBYCBHPS-XDHUDOTRSA-N	466.553	4.459	30	40	JIEB	
Cc1oc(-c2cccs2)nc1CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1	40146452	VOWQHCUCJFOAOO-YYADALCUSA-N	486.619	4.486	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC(=O)OC	97466963	QCFPBZRWVYOZTR-YCBMQGOFSA-N	470.547	4.270	30	40	JIEB	
COc1cc(C2CC(=O)C(=CNc3[nH]nc(C)c3-c3ccccc3)C(=O)C2)cc(OC)c1OC	100125636	TVJPEBRPKVYODG-UHFFFAOYSA-N	461.518	4.423	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1	102622892	MLPVFMIHUMXGJA-JBCNATCCSA-N	451.910	4.057	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1cccc2ccccc12	408914971	SLEIBTPHHUEZSV-HYARGMPZSA-N	472.566	4.412	30	40	JIEB	
O=C(O)c1ccc(COc2ccc3ccccc3c2C=Nn2c(O)nc3ccccc3c2=O)cc1	409360666	PDTJCZVLTMDNJU-UHFFFAOYSA-N	465.465	4.415	30	40	JIEB	
C#CCOc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	1531215036	VLIWGCBAQUROBI-WGARJPEWSA-N	498.377	4.368	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Br)cc1	657806	NAISXBNQNVIWRT-OEAKJJBVSA-N	475.364	4.349	30	40	JIEB	
COc1cc(Br)c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	8438496	NFFOCSHNOHVZJI-PAFNDRTPSA-N	477.336	4.398	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	9174467	BAYHLJUQUAAWMY-SFHVURJKSA-N	493.497	4.319	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9420026	YSKXAYGOABZNDQ-FFHZKXIASA-N	464.653	4.437	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1	9464009	IDWUIXRELLYXRL-XMMPIXPASA-N	458.514	4.194	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(c3ccc5c(c3)OCO5)CO4)C2=O)cc1OC	13718970	GSCRJURJNLRKOT-VROXFSQNSA-N	459.454	4.405	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nnc1[C@@H]1COc2ccccc2O1	23592255	ACVOWDSMHKXPNH-BTYIYWSLSA-N	482.562	4.113	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32504248	HDJUEKCCJWOQSX-SDMCOGSRSA-N	478.595	4.323	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1C	33613240	CNKVFDBLGAPZOH-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	101101567	HVYWQCWJQFTVGA-SELCWUDQSA-N	499.342	4.303	30	40	JIEB	
COc1cc2c(cc1OC)-c1cc(-c3ccc(OC(F)F)c(OC)c3)c(C#N)c(=N)n1CC2	101376824	QSZSNFHGOULGFJ-UHFFFAOYSA-N	453.445	4.357	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	102728258	NSICOWGRROKIRA-AYWGPLOBSA-N	474.513	4.038	30	40	JIEB	
N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)cc2)CC1	226083265	AIFJGTQQYJFQOH-INIZCTEOSA-N	488.407	4.044	30	40	JIEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cccc2ccccc12	408537635	WLBQMNSYLNFXIQ-KRWDZBQOSA-N	483.265	4.046	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC	409117101	NCCSFHHYTOJSDY-VCHYOVAHSA-N	473.298	4.092	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1	409333886	KFABIWRVNRMGIW-GFCCVEGCSA-N	459.300	4.472	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C	409343688	FBHBHVVYUNGFDP-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	2190962	NRYKTVAPOXHBBG-WAIKUNEKSA-N	467.543	4.028	30	40	JIEB	
N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2303685	SHPOQCQOIHACPN-QHCPKHFHSA-N	480.547	4.019	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	8396087	MTORKLUFWWAOKQ-HGLKBHAMSA-N	470.341	4.010	30	40	JIEB	
Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1	9234331	GRUGDMATACQJNT-MUXKCCDJSA-N	451.546	4.072	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312837	GLFFVDBUUNTMSN-OSPHWJPCSA-N	465.546	4.414	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9436213	DHRTWNFSPLLZCT-SSOJOUAXSA-N	493.556	4.198	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC)cc1	12469303	YWKGEKYRBUDTJI-ZLWNKQBNSA-N	469.563	4.242	30	40	JIEB	
C#CC(CC)(CC)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1	12597484	HFXWAWLVOPCRPT-GOSISDBHSA-N	457.619	4.354	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1[C@@H]1COc2ccccc2O1	14759143	MPTQCDVZLCZFQP-APWZRJJASA-N	466.563	4.488	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	15920268	IARKTUNVMXFMFJ-HSZRJFAPSA-N	495.553	4.301	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC	20280660	UWNPUYYZIRDYDI-QFIPXVFZSA-N	472.607	4.466	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1	27017024	RIUCZSRTJOGCOK-XMMPIXPASA-N	458.518	4.295	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl	222364263	ORYFZRPEIWTRLT-VGKUMFDBSA-N	462.933	4.315	30	40	JIEB	
C[C@@H](Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O	409293149	WZSVKVGMCXUCAB-CYBMUJFWSA-N	472.339	4.191	30	40	JIEB	
N#Cc1ccccc1Oc1ccc(NC(=O)N[C@@H]2CCCN(C(=O)N3CCCC3)C2)cc1F	1623159512	ALEGQITUFOQTEN-LJQANCHMSA-N	451.502	4.291	30	40	JIEB	
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1	2246891	MSEPXIGZMJNZOU-OKCVXOCRSA-N	452.493	4.161	30	40	JIEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C)cc3)c3nc4ccccc4nc23)cc1	2404205	DESLZSWPRMBMSB-JFLMPSFJSA-N	471.542	4.199	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C	8837937	UIVNAAQXCXGZIM-DEOSSOPVSA-N	495.620	4.462	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Cl)cc1	8903382	VSOSSIHMCPDSFP-HFEWCJDKSA-N	466.969	4.060	30	40	JIEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1	8917045	KCQLRPVTUDSBFN-UHFFFAOYSA-N	489.022	4.481	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312832	DHCZEWBHZDTEGJ-QMHKHESXSA-N	451.519	4.024	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)c(OC)cc2OC)cc1	12389636	OGPGFLBFYTZVFQ-PSLXWICFSA-N	478.505	4.084	30	40	JIEB	
COc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N[C@@H](C)c1ccc(C(C)C)cc1	13095221	LNZZWRLYULOZNH-GWGZVGKXSA-N	452.576	4.296	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843478	JBYYVPDROQLHQU-NWIBBQCFSA-N	492.022	4.106	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20262784	BYKQXHJHCQKEAY-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	27017743	QCIVJTJQOCFBMV-QFIPXVFZSA-N	459.458	4.167	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635067	RIEWZQVLNIVTLU-PZZZIOLDSA-N	469.415	4.228	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O	101219085	AYQKTYNIBDAWFS-JXDROGBKSA-N	479.583	4.217	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1	102803687	VBEFJESYDTYJSH-YDJIHCHBSA-N	465.531	4.269	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1OC	102867539	WWZRIMOGBSFPBN-HOGKFDNTSA-N	460.442	4.238	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1	102884109	CDRZGXBRCRQWSZ-CIKQMSCWSA-N	456.498	4.036	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1	103854585	VAWPUHLTECJVEN-AYWGPLOBSA-N	457.482	4.498	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	105423085	WVKNGKBEFURGMZ-COOIMUJWSA-N	487.512	4.104	30	40	JIEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2Br)S/C1=N/c1ccccc1	105757333	VRYAZNUAQPRUQF-MBOBHEEDSA-N	462.369	4.056	30	40	JIEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1	222725936	HYXKBBOCBHAMPP-UHFFFAOYSA-N	486.347	4.139	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)s1	223706584	VHNINXYMXQIRJT-UHFFFAOYSA-N	460.606	4.035	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc([N+](=O)[O-])ccc1OCC#N	1531205284	JSEQLSANIVJWHW-MSXFZWOLSA-N	484.310	4.149	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1	3260298	JWWRQOMGJYKPJP-HZHRSRAPSA-N	452.561	4.312	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	4787081	LGOWIXGICOFMTP-JEWAVWJGSA-N	482.533	4.084	30	40	JIEB	
C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC	8382397	HPLALXILNGTIHC-RRWJHGDBSA-N	490.593	4.064	30	40	JIEB	biogenic,in-vitro
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)c1	9178663	RPKNZZZTFGJAMT-OAQYLSRUSA-N	496.361	4.323	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	9244251	AGBMICWNLTUWJZ-HSZRJFAPSA-N	454.542	4.391	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	9339642	YPYXUTXTUCUIAI-XMMPIXPASA-N	495.576	4.468	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1	9362780	AVHQGGVHJPELHE-UYAOXDASSA-N	472.335	4.215	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(F)c(F)c2)cc(Br)c1OCC(=O)N(C)C	12805367	UHJNKUKLUMKNRZ-VMPITWQZSA-N	468.294	4.489	30	40	JIEB	
C=CCOc1ccc(/C=C/C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1	13149547	LUUWHDOXWPCOFW-NTEUORMPSA-N	456.564	4.087	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(Cc2nc(-c3ccsc3)no2)CC1	22805045	UJTRELXEWLOKJP-MRXNPFEDSA-N	496.662	4.145	30	40	JIEB	
CCN/C(=N\c1ccc(OC(F)(F)F)cc1)S[C@H]1CC(=O)N(c2ccccc2OC)C1=O	100090227	QRXLFUFUTVEPGP-KRWDZBQOSA-N	467.469	4.256	30	40	JIEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c2ccccc21	100903112	MQXZDLCGBHLHNS-DQRAZIAOSA-N	474.586	4.062	30	40	JIEB	
Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1C	100919212	YXXPFFCKLMYWLT-QYQHSDTDSA-N	460.511	4.372	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735197	NFUWFYIAGJRJEI-MWCANZRFSA-N	469.541	4.093	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)s1	222647942	FIYBHFCTGGNFRZ-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	408815703	UBRPPJXDMAUGHR-SFQUDFHCSA-N	455.308	4.297	30	40	JIEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C(=O)N1CC	408929372	JCTCVTDCDNBYGS-CPWICGBGSA-N	475.792	4.357	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(N(C)C)cc2)C1=O	409051369	CPOGBHKEAWQVRT-AQTBWJFISA-N	456.951	4.268	30	40	JIEB	
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1	1531384403	GXXSNCMSODFINS-FSJBWODESA-N	465.263	4.322	30	40	JIEB	
COc1cccc([C@H]2C[C@H](N(C)C(=O)C3CC4(C3)CN(C(=O)OC(C)(C)C)C[C@H]4C#N)C2)c1	1639015748	JDJUKCWBLPLPKH-OOJNDQSRSA-N	453.583	4.186	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1OC	9641075	SEVWLYRGYFCJRZ-SFHVURJKSA-N	479.606	4.096	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc2ccccc2c1O	12601203	LINGPSCXYKUOQG-HZHRSRAPSA-N	456.524	4.320	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	13570441	DKYCJTOTHOWYIB-OAQYLSRUSA-N	452.438	4.312	30	40	JIEB	
C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(S(=O)(=O)/N=C5/CCCN5)c4)cc3c2C1	15887214	VTFHFLUFNBZFAL-OAHLLOKOSA-N	450.564	4.016	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1	15934787	YBZSPYNGANYAPU-WAIKUNEKSA-N	461.493	4.014	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(C3CCCCC3)C2=O)cc1	16661824	DPWAUMLPPFFFJP-LRJXLTTPSA-N	485.631	4.345	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20327280	RQAVDMOYMXSNOP-SIBVEZHUSA-N	490.600	4.495	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2sc(CC)cc2c1=O	22148095	TVDZFERDXJOOED-UHFFFAOYSA-N	491.038	4.049	30	40	JIEB	
CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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@]21C	334163699	HHJIUUAMYGBVSD-QSXHFDLSSA-N	478.576	4.470	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1	409148497	ZAIRLEXWJYIJMI-HNNXBMFYSA-N	494.646	4.332	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2	409281945	FPDXSQVUZJLIBR-UHFFFAOYSA-N	479.128	4.095	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)O	409285734	WWTVYBGDCJHFBE-ZDUSSCGKSA-N	458.312	4.017	30	40	JIEB	
C[C@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O	409295971	PRTCQLWDUFEHOZ-HNNXBMFYSA-N	498.451	4.452	30	40	JIEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc2ccccc2s1	409348872	PSYBTKUKYZUTJS-UHFFFAOYSA-N	467.576	4.392	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2	8845151	PPPZJJUCKOVTIA-NRFANRHFSA-N	489.484	4.385	30	40	JIEB	
COc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1	12642115	CIEBVVTWKZFFJR-UHFFFAOYSA-N	476.537	4.425	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl	12654660	NUMMBXWZLRXGTJ-UHFFFAOYSA-N	454.335	4.429	30	40	JIEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1	13006730	IMBRKTNHPZYGIK-UHFFFAOYSA-N	472.476	4.487	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1	20132340	JLRISQJBIWNDMV-VWLOTQADSA-N	492.616	4.293	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(CC)CC)cc1	20149952	DDJWLWIETZWFFZ-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33378932	MVTTURPLHIESRX-KRWDZBQOSA-N	479.606	4.257	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@H](C)c1ccccc1	35376970	BIPJHIAXFIWTOA-GOSISDBHSA-N	452.580	4.330	30	40	JIEB	
Cc1cc(C(=O)[C@@H](C)Sc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(OC(F)F)cc1	48303075	LXUSUYVVKFXUIO-CYBMUJFWSA-N	457.506	4.490	30	40	JIEB	
CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccc(C(=O)O)cc1	100310633	IJIDJWDZSJLLFT-VCFFLEAFSA-N	477.336	4.485	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102542530	PIWHUXFQWJXZQN-NXLSWJSLSA-N	495.576	4.456	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1	102877282	AWQRTWQOBGPQPT-NHFXJNLRSA-N	466.515	4.109	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409327254	RUFLYMGPAUTUQW-UHFFFAOYSA-N	473.283	4.021	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1Cl	409407144	LEGZFQCBYHSKBP-WWLNLUSPSA-N	466.921	4.077	30	40	JIEB	
COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc([N+](=O)[O-])cc1	2749405	QYGRVHYNNUVWLL-ZMOGYAJESA-N	480.502	4.201	30	40	JIEB	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2)cc1	6156948	AHOIUCDPRCXWPS-ZMOGYAJESA-N	460.454	4.183	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(Br)cc1	6499122	JBRQHRGHLMMFNY-LJQANCHMSA-N	450.292	4.018	30	40	JIEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1C	8900433	PDZOWIUXEKPJKS-OAQYLSRUSA-N	479.920	4.245	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1	9127803	NOQKNABSKZNUIA-QFIPXVFZSA-N	485.407	4.295	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9159349	IWXLXBQXYLWOKE-QUPMIFSKSA-N	459.937	4.414	30	40	JIEB	
COc1cc(/C=C2/SC(=O)NC2=O)cc(I)c1OCc1ccccc1C#N	9234121	QRRZVGGJRJAFOQ-LZYBPNLTSA-N	492.294	4.074	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	9350818	NDFHAQWSELDPGI-VWLOTQADSA-N	496.604	4.269	30	40	JIEB	
COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2cc(Br)ccc2OC)cc1	9380215	DLSAAMKMHXKGLG-UHZGMDFESA-N	462.369	4.320	30	40	JIEB	
C=CCN(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C)sc21)c1ccccc1	9599061	IHPSLRLVONZESI-UHFFFAOYSA-N	473.598	4.303	30	40	JIEB	
N#Cc1ccccc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1	9701312	VGFSLHCAMPZOJP-UHFFFAOYSA-N	452.919	4.320	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1	10292653	DRSDUSVQKCZSTC-QHCPKHFHSA-N	483.590	4.065	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(C(=O)O)cc1	11990722	KPSCIXLQQPQCMF-NPNYCVGBSA-N	488.363	4.294	30	40	JIEB	
CCOc1ccc(/C=N\N2CCN(/N=C\c3ccc(OCC)c(OCC)c3)CC2)cc1OCC	31670180	HDUXLXIARMOKEN-RSSRHXQMSA-N	468.598	4.267	30	40	JIEB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N(C)C)c1	59490056	BJDGXEKKNUJTBL-XIEYBQDHSA-N	487.626	4.432	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)ccc1OCC(N)=O	100587599	BAHMDDPOLFKGST-SXVBQMOPSA-N	451.548	4.106	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	102511333	MKILBVPMRXPKQN-SBXHHDGASA-N	475.545	4.191	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc(OC)c2)nc1C	102803943	RDSHXHVJXLZBSD-SELCWUDQSA-N	482.489	4.012	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1	102891717	IPPDUPPLESCCDC-SBXHHDGASA-N	466.578	4.335	30	40	JIEB	
COc1cccc(/C=N/c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)c1O	102933632	DHDWAJPURAUYMC-XIEYBQDHSA-N	457.596	4.316	30	40	JIEB	
C/C(=C/C(=O)C(F)(F)F)OC(O/C(C)=C/C(=O)C(F)(F)F)O/C(C)=C/C(=O)C(F)(F)F	299888803	YGSYSOLCGWJNAS-OQMAIZNUSA-N	472.256	4.425	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc(Br)ccc1O	408543028	MZFAHDVEKNJOGN-UHFFFAOYSA-N	463.332	4.469	30	40	JIEB	
N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)o2)cc1	409017267	YEHYSUHHKQWWTH-ODLFYWEKSA-N	491.301	4.112	30	40	JIEB	
C#CCOc1c(Cl)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC	409118060	OSFCEHMGUOIGSF-FQEVSTJZSA-N	467.905	4.426	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	409133693	MIHMHTWZVTXWTD-UHFFFAOYSA-N	483.977	4.090	30	40	JIEB	
C#CCOc1c(Br)cc(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC	409149380	DPWKSZKTVTZHTQ-IBGZPJMESA-N	490.444	4.484	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409314294	FOGUEDHQOZVTPJ-UHFFFAOYSA-N	483.322	4.304	30	40	JIEB	
CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(Br)c2)nc1C	3961741	OBIZIVMPEIPGAU-UBKPWBPPSA-N	463.151	4.305	30	40	JIEB	
Cc1cc(C)n(-c2nc(N/N=C/c3ccc(O)cc3O)nc(Nc3ccc(Br)cc3)n2)n1	8456359	ICPDPDACEWNLEU-FOKLQQMPSA-N	495.341	4.037	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC(N)=O	8816280	SOFPMMNVVSJISG-BUNZEZOSSA-N	477.542	4.347	30	40	JIEB	
COc1ccc(/C=N/n2cnc3sc(Sc4ccccc4[N+](=O)[O-])cc3c2=O)cc1OC	9086757	KNRZNCNAQHFTFB-FOKLQQMPSA-N	468.516	4.417	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9313216	KAQZYMDVPPDKQO-UPCLLVRISA-N	458.514	4.448	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1	9441681	POKIPSWMXJNZLO-OAQYLSRUSA-N	488.573	4.202	30	40	JIEB	
C=CCN(C(=O)C[C@H]1OC(=O)c2ccccc21)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9590569	WDAUWWAABRPECH-HXUWFJFHSA-N	468.556	4.034	30	40	JIEB	
CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1	9737537	BRGKLTXRXJVFOY-UHFFFAOYSA-N	464.547	4.291	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)CC1	9765351	AJQNLTKCNZKKEB-NRFANRHFSA-N	494.642	4.322	30	40	JIEB	
C=CCOc1ccc(CN(C)CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cc1	14198229	CITREAFMBZLVBS-UHFFFAOYSA-N	450.579	4.083	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506527	JLCGEGLQUGSAEE-SPPINIFVSA-N	488.475	4.372	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639443	MANCFNNYXWECCR-QFWBBBNHSA-N	454.923	4.006	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973739	XCSTZMWYMOLQTE-QZOVRRJPSA-N	469.357	4.269	30	40	JIEB	
CC(/C=C\C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104183182	BVQMLBNJBLHBPC-LTJTYKDPSA-N	472.374	4.151	30	40	JIEB	
CN1C[C@H](c2ccc(OCc3ccccc3C#N)c(Cl)c2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	408567214	QGMPSQHZCRKNTK-YZXAJQSBSA-N	488.931	4.313	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1	408719357	LQLPYYRIVAJSSI-UEXLTXMASA-N	462.933	4.459	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OC	1180498	JHLYIKLWEKEQSC-PDGQHHTCSA-N	485.334	4.251	30	40	JIEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)C1=O	9805402	QBDDGNNXLLTMNG-VIZOYTHASA-N	460.265	4.171	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Br)c1O	13141609	RVSLINNBFXNVIP-BJMVGYQFSA-N	480.380	4.234	30	40	JIEB	
COc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O	16194671	IRIHSQZTYWKVDS-DJKKODMXSA-N	473.121	4.365	30	40	JIEB	
Cc1nc(-c2ccc(CC(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)cc2)cs1	25166591	OEENFCWRHTVGSX-UHFFFAOYSA-N	474.565	4.189	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCCCc1nc(-c2ccncc2)no1	32874006	HEHGQWFWYLECEA-UHFFFAOYSA-N	452.515	4.352	30	40	JIEB	
COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c4oc(=O)sc4c3)C2=O)cc2sc(=O)oc12	96402135	QSMGRIQCODBJQT-VHUAAIQRSA-N	497.550	4.021	30	40	JIEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1Cc1cccnc1	102558349	VDBCJWDIRWUQCR-NXLSWJSLSA-N	458.514	4.499	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1	102874191	ORDAOKPAQSHWKL-PGVNHDJNSA-N	487.387	4.323	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC3(C)C)cc1	103763509	QDAHEXNTLDHUNX-FORKAKRTSA-N	472.567	4.249	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)ccc1O[C@@H](C)C(=O)O	106122407	HFAGKUFQZYNRGN-MTUBTWAWSA-N	477.336	4.201	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409347835	RAUBSWJNLQQHSW-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1	8996924	UEYZSCUWGMKWRW-QFIPXVFZSA-N	464.474	4.182	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9065011	KMDNWBMIVJXNRJ-DEOSSOPVSA-N	475.545	4.348	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1cn(-c2ccccc2)nc1-c1ccccc1	9139814	TWCXQESAYPJADL-OAQYLSRUSA-N	479.540	4.117	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	9176644	NOILVLBYOWMHAR-QHCPKHFHSA-N	481.549	4.222	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	9464863	WYWJOSQAHCWUHM-XMMPIXPASA-N	472.497	4.030	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C1CCCCC1	9631811	YGTNOKYULCBUDT-UHFFFAOYSA-N	489.667	4.027	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CC)cc1	9846404	XBNFTTKFKMTXPS-UEAMBXKFSA-N	459.955	4.497	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1Cl	20233698	QSAAZHMNUNYZKG-IBGZPJMESA-N	493.785	4.251	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1	20327419	HXFJNRIQRZSJCE-BVZFJXPGSA-N	478.589	4.329	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1C#N	27519354	GDLZCYYTJFZZLY-WYMPLXKRSA-N	462.422	4.463	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639454	MFBGKJIDLYHVRS-YBZSAHNDSA-N	468.950	4.396	30	40	JIEB	
COc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3cc(F)ccc3S2(=O)=O)cc1OC	32984514	QBJOQNYBRJYLMR-UHFFFAOYSA-N	497.500	4.264	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	35877225	CDBMGSBFEUPBSF-ZSSDLHNXSA-N	452.334	4.170	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(C[C@@H]2CCCO2)c1C	36451033	LQROIDHYGYZSPR-GMAHTHKFSA-N	478.593	4.093	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310518	OQOPMECULCNCCW-LYZDYTFKSA-N	472.632	4.018	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316630	XLVGKORBZOOFMB-FDYMNBFWSA-N	463.024	4.308	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)ccc1OCC(C)C	102175587	WZTSXZKSMULPOH-HOGKFDNTSA-N	456.608	4.465	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102653582	LCJNVUVVHDKLIC-OTQMSCLFSA-N	469.541	4.093	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	102713743	GSJNSFWHHOMOIT-HOGKFDNTSA-N	468.506	4.006	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC	102884675	AKHYMLJSYXCBKE-NXLSWJSLSA-N	496.604	4.112	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)NC1=S	408902266	MPXRHEZNMRTWTH-LDADJPATSA-N	471.376	4.149	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OC	409095414	CJZIDAMEVKQOCT-GXDHUFHOSA-N	461.301	4.406	30	40	JIEB	
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	504308691	PMHFZUSKNHTIOA-LCGBCNIPSA-N	499.648	4.374	30	40	JIEB	
CC(=O)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384621	JFTYCCOAUMVFLA-DHRITJCHSA-N	462.849	4.433	30	40	JIEB	
CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)S1)c1ccccc1	9059184	HRPUJJSWLDWOMQ-ZZMKYJANSA-N	453.524	4.106	30	40	JIEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc(O)cc1O	9138747	GWWKDVDUQQLNQV-WSDLNYQXSA-N	476.898	4.296	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccccc3SC)nnc12	9508495	DOABETUWKLTWBY-CQSZACIVSA-N	451.577	4.071	30	40	JIEB	
COc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	9562832	ZRCDTQAEWSBUTP-GHHGFGTJSA-N	480.590	4.118	30	40	JIEB	
CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2cccnc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	12402710	JRXMMSSPNQBQTN-AREMUKBSSA-N	493.485	4.354	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1	102868542	VCRYHCPJVJOFPM-NEMSTITPSA-N	470.525	4.426	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102881517	DABSUKRXVBLLPF-MOBKVPTQSA-N	459.458	4.405	30	40	JIEB	
COc1ccc(N2C(=O)/C(=N\Nc3ccccc3Cl)C(=O)N(c3ccccc3OC)C2=S)cc1	104138276	CNPXSAXWXZDAFM-SZXQPVLSSA-N	494.960	4.490	30	40	JIEB	
CCOc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409283895	JXFWXTJRYQWYIJ-UHFFFAOYSA-N	489.326	4.480	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)O	409312894	NAOWVPXRZGSJCE-CQSZACIVSA-N	472.339	4.236	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	409351873	XGTWQQIESUBLBB-KRWDZBQOSA-N	465.579	4.085	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1	409357210	JVCCHZIZLWDFQL-UHFFFAOYSA-N	480.864	4.134	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)O	409400894	BHEWBQLWTJTMEC-UHFFFAOYSA-N	463.877	4.071	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(CCOC)c1C	1531350926	FBVCYRXEPJIIAP-ZVHZXABRSA-N	459.388	4.449	30	40	JIEB	
N#CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	1531385826	ZQAIPROJOUQTQX-VULFUBBASA-N	459.849	4.410	30	40	JIEB	
O=[N+]([O-])C(F)(F)[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl	3466600	WSFRTNZMHJVHFR-CYBMUJFWSA-N	456.648	4.419	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4763940	YJPKBJSWWPWJMR-GNOCETLISA-N	467.562	4.184	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	6240066	BPTAKIUITIAHRS-RUZDIDTESA-N	489.524	4.239	30	40	JIEB	
Cc1nc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2c(-c3ccccc3)csc2n1	8878788	ISLNCCILXCAOFM-UHFFFAOYSA-N	475.599	4.049	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1	9359644	RRMKLRJOOHZCKF-HSZRJFAPSA-N	452.551	4.101	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1	9461092	SKLDQKWIBCURAK-DEOSSOPVSA-N	458.514	4.194	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccnc2)nc1C	9556638	OOLSWMQDXRQVSB-SFHVURJKSA-N	459.483	4.046	30	40	JIEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c(C#N)c1C1CC1	13577331	RNCBVNCYINTDLP-HNNXBMFYSA-N	458.330	4.016	30	40	JIEB	
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	14092944	JYAJAINACYIMRE-OVCLIPMQSA-N	463.555	4.183	30	40	JIEB	
N#Cc1c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)sc2c1CCCC2	15523990	TWPWLXLJRHXOOT-UHFFFAOYSA-N	463.529	4.063	30	40	JIEB	
CC(=O)Nc1ccc(/C=N\Nc2nnc(N/N=C/c3ccc(NC(C)=O)cc3)c3ccccc23)cc1	31670003	BDMPCNLISIQQQY-XFPKHNAPSA-N	480.532	4.439	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Cl	35328915	RFWPPPIMPIACFB-ORPRQENYSA-N	478.010	4.249	30	40	JIEB	
CS/C(=N/N=C/c1c(Cl)cccc1[N+](=O)[O-])N/N=C/c1c(Cl)cccc1[N+](=O)[O-]	100930590	ASMLIPWEQOFQMB-PQEHHWQQSA-N	455.283	4.486	30	40	JIEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccc(NC(=O)c2ccccc2)cc1	408725836	IKZZGHKTKVHKGC-ZCTHSVRISA-N	470.581	4.160	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC(=O)OC	408789090	NXFIHOSTXVFSPK-OAQYLSRUSA-N	497.931	4.032	30	40	JIEB	
COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	409265365	HVHMECFUXYSXKC-ZBKNUEDVSA-N	474.682	4.087	30	40	JIEB	
COc1cc2c(cc1C=Nn1c(C(C)(C)C)nc3ccc(Br)cc3c1=O)OCO2	409288047	CDAAWYQBSRNFLV-UHFFFAOYSA-N	458.312	4.076	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)cc1	1531234259	SFYBFMLBKIHRTP-HZZGJGATSA-N	472.339	4.107	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(OC)c1	1531276665	NHVNJSVOHCOOLM-DDFZXGMKSA-N	488.338	4.027	30	40	JIEB	
C[C@H](Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	1531384595	IUXZXTNXULDQAX-JUCPORTRSA-N	492.875	4.359	30	40	JIEB	
Cc1ccc(NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	917681	JXGFGWVIFWYCOC-UHFFFAOYSA-N	452.609	4.278	30	40	JIEB	
CCCCCCCC(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(C(=O)O)cc1	2307639	UQIWPQBPZJNIPN-OAQYLSRUSA-N	451.523	4.428	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	9007872	HOOKGYWHFDSYGE-SBXHHDGASA-N	484.568	4.387	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2cc(Cl)ccc2c1=O	9085373	GVUZIAYJZRCIAD-CYBMUJFWSA-N	456.955	4.314	30	40	JIEB	
Cc1cc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N	9367043	NSDPAVLNOUYNOB-HNNXBMFYSA-N	464.572	4.403	30	40	JIEB	
COc1cccc(-n2c(SCC(=O)[C@H](C#N)c3nc(C)cs3)nc3ccccc3c2=O)c1	9465017	XNOOIJPZFQOKOU-SFHVURJKSA-N	462.556	4.128	30	40	JIEB	
N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCCC2	10187199	MKRWHRGIIHKUDJ-AWEZNQCLSA-N	470.041	4.395	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1	13571413	RVPJZOQAMUDKDZ-FQEVSTJZSA-N	454.866	4.437	30	40	JIEB	
C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1ccoc1C	16043322	HFEXNVIHLXHBCN-UHFFFAOYSA-N	458.341	4.095	30	40	JIEB	
CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)S2)cc1	16161379	RHZUGAFWTYZMFR-YVLHZVERSA-N	461.337	4.367	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)c1	17179702	GCQYZMDJWGPUBE-HSZRJFAPSA-N	451.567	4.099	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	20219447	DAPNFHLTSWMUKJ-DEOSSOPVSA-N	464.562	4.179	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1cccc(F)c1	59139984	BCBBRAXJTWTCCJ-UHFFFAOYSA-N	468.550	4.131	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	59176591	KXYFPLXKRHNTDB-UHFFFAOYSA-N	452.536	4.089	30	40	JIEB	
CC(C)[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	59485817	LVVRSDDTONALDH-UAHVMXLGSA-N	474.642	4.298	30	40	JIEB	
O[C@H](CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1	73275675	SUQZIKNKPDXXJX-NXEZZACHSA-N	498.260	4.245	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1	408595352	WIWJPBBQWFGYOI-GIJQJNRQSA-N	491.327	4.287	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409354908	AZHVRODZTHISAU-UHFFFAOYSA-N	496.589	4.268	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)N1CCCC1	409359644	NFVDZVLKXOTFLU-UCQKPKSFSA-N	491.569	4.195	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c([N+](=O)[O-])c1	1531242587	PSFQTHBDIJTKMD-FSJBWODESA-N	487.310	4.217	30	40	JIEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	8838105	FXCIWIGDNQURRF-HSZRJFAPSA-N	478.980	4.364	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc(C#N)cc2)c([N+](=O)[O-])c1	9140141	DWAYRSOJOFPTDN-BUVRLJJBSA-N	465.491	4.112	30	40	JIEB	
O=C(O)c1ccc(COc2ccc(Br)cc2/C=N/Nc2ncccc2[N+](=O)[O-])cc1	9264900	RAVAQRGADVKQIY-FOKLQQMPSA-N	471.267	4.476	30	40	JIEB	
O=C(O)c1ccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Br)cc1	9763293	FOQGSKDHZKVDQQ-FOKLQQMPSA-N	471.267	4.476	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)c([N+](=O)[O-])c1	12311305	ZSIUSNDSCMYIKL-VUJNTXNFSA-N	481.372	4.459	30	40	JIEB	
C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C	14414746	KUYJYXPHORKDKE-UHFFFAOYSA-N	455.407	4.412	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCC)cc2)cc1	20192708	PYGCDXKNQISZKV-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1	27530876	YOWTXKKSVJALOP-NRFANRHFSA-N	450.501	4.004	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C	102705042	RWHMPDVXTQUGGY-GHNGSUTGSA-N	482.514	4.165	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	102711345	QJQAHGUDAFIPEC-GHNGSUTGSA-N	456.285	4.418	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C	107701711	HPHIILLSRIECDJ-GOSISDBHSA-N	479.606	4.393	30	40	JIEB	
C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC	408896970	LXJYUXBGIMYAST-UHFFFAOYSA-N	456.336	4.171	30	40	JIEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O	409400890	BGROOERRSUWYKK-UHFFFAOYSA-N	477.904	4.461	30	40	JIEB	
COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O	409403424	LTOMKURAMQYTQQ-OAHLLOKOSA-N	477.904	4.460	30	40	JIEB	
N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1	3011267	ZBJSKEAJGYVCHY-BEFAXECRSA-N	455.396	4.396	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	8740911	YFEICTYFBRPVTQ-FQEVSTJZSA-N	482.876	4.215	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2CC)cc1	9763244	MAZDEKVLIOGCGO-FDHBPBSMSA-N	469.563	4.242	30	40	JIEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21	9833178	UDHFGSKPDUOWHU-HNENSFHCSA-N	469.881	4.080	30	40	JIEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	14133212	YEOVXSGWDVMOGY-UHFFFAOYSA-N	466.563	4.341	30	40	JIEB	
COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1O	15015923	IJDQSUSJWJBVLE-ZSOIEALJSA-N	470.263	4.036	30	40	JIEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(Br)c(Cl)c3)C(=O)NC2=S)cc1	16292799	PPCQNZXOXZMBAP-OGTYSZTOSA-N	450.745	4.177	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccccc3OC)Nc3nc(C)cc(C)n3)c2c1	18222232	ZBPVDNTXOROCHW-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	biogenic
CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)cc1	20028891	ZIVDQLCZKOTGFL-UHFFFAOYSA-N	459.487	4.356	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	20190748	RZROCUYZRCVMSS-CYFNAFFESA-N	478.010	4.249	30	40	JIEB	
COc1ccccc1/C=N\Nc1nc(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs1	32636428	NACATMVSSLVVMP-LKTRMCAWSA-N	486.619	4.063	30	40	JIEB	
C[C@H](Sc1ccccc1)/C(O)=N/S(=O)(=O)CCCNC(=O)[C@@H](C)Sc1ccccc1	70041037	FXOBACKGRHTNJW-SJORKVTESA-N	466.650	4.141	30	40	JIEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1	84083784	XYOCXRRDWOPXEA-UHFFFAOYSA-N	493.011	4.071	30	40	JIEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1	102554912	HHWMWPPBQUPDAA-CZNAVJSXSA-N	484.552	4.188	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102876454	DJZLOPJPNBUAOU-CFOFYBNBSA-N	457.910	4.045	30	40	JIEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102926196	AYCADELHPSCOGM-MOBKVPTQSA-N	468.619	4.190	30	40	JIEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1Cc1cccnc1	104197825	RGEHZQZVZAZRCF-SBXHHDGASA-N	458.514	4.419	30	40	JIEB	
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]3CC[C@@]12C	118936699	WGYLYGDCAAABJO-GODDHBGXSA-N	462.558	4.099	30	40	JIEB	
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(Br)c1O	408752157	GJFMPQTXAQUJPC-OVCLIPMQSA-N	464.297	4.272	30	40	JIEB	
Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1Br	409159940	CNKFSNKDDOLGLT-JNKCTQQESA-N	452.352	4.306	30	40	JIEB	
COC(=O)COc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409290729	NBLIRNMKWFZWIE-UHFFFAOYSA-N	492.757	4.370	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc3c(c2c1=O)CCCC3	641544	YNBLBGZZPTXFIS-UHFFFAOYSA-N	471.604	4.271	30	40	JIEB	
CC(C)CCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2ccccc2c1=O	2664794	UCFMICFRTUAPTQ-INIZCTEOSA-N	492.601	4.296	30	40	JIEB	
N#Cc1ccc(C(=O)Oc2ccc(F)cc2C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)cc1	3419470	MWHDDJRPEDWXQW-UHFFFAOYSA-N	477.451	4.229	30	40	JIEB	
CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2cccnc2)cc1	8995555	GZOVUOGNCPDWMU-OAQYLSRUSA-N	466.545	4.420	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)n(Cc2ccco2)c1C	9487159	HDDYLDBXBHNTKO-UHFFFAOYSA-N	483.557	4.478	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	17196736	ZHNSOBDBPLMMJG-NYHFZMIOSA-N	454.954	4.193	30	40	JIEB	
COc1cc(OC)c([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1OC	18196521	BOUZHYWDRPKPCS-WLRWDXFRSA-N	453.520	4.161	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC	20562145	WEZMTGIXTGJHGJ-PGEDKCAPSA-N	485.577	4.049	30	40	JIEB	
C=CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1	28879873	OZAVCBUWHJGSIL-UHFFFAOYSA-N	450.520	4.388	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCCO3)n(Cc2ccc(F)cc2)c1C	32835991	BFYQQHFDHQJOJY-UXBLZVDNSA-N	489.503	4.130	30	40	JIEB	
COc1cccc([C@@H]2N(/N=C/c3ccc(OC)cc3OC)C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN23)c1	35361922	OCELTHNDNKWIEE-AYMQQBRNSA-N	496.567	4.496	30	40	JIEB	biogenic
C[C@@H](Sc1ccccc1)C(=O)NCCCS(=O)(=O)/N=C(\O)[C@@H](C)Sc1ccccc1	70041034	FXOBACKGRHTNJW-IAGOWNOFSA-N	466.650	4.141	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	102734010	NWAUFXCKKWMSDN-MRJHHRETSA-N	458.426	4.142	30	40	JIEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	106343681	HJQKAUXUBWDLEK-KSEOMHKRSA-N	476.554	4.406	30	40	JIEB	
N#Cc1cc2c(nc1SCC(=O)OC1CCN(C(=O)Nc3ccccc3)CC1)CCCC2	215748084	MKIPVHBQSHOBIB-UHFFFAOYSA-N	450.564	4.164	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242701929	WSVMNEYJFNUUHD-WAOWUJCRSA-N	470.374	4.396	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1	409343872	IDGHTJGVPJBUDN-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	863524	HULLWOGLYCFPGN-MZNJEOGPSA-N	478.501	4.147	30	40	JIEB	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cc(F)ccc1[N+](=O)[O-]	2791477	QHYANGBDMGXOLW-NUGSKGIGSA-N	467.429	4.455	30	40	JIEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@@H]12	8790367	QAVKKTGTMMWWSF-VAQUBHCBSA-N	469.622	4.300	30	40	JIEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1	9019879	RRPWZJQGRAAJPB-XMMPIXPASA-N	458.514	4.194	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)cc2)cc1	9982382	NUPSFDAGHJCLLS-UHFFFAOYSA-N	495.532	4.039	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NCCCN(C)c1ccccc1	12539140	XYOVMNHYAITXED-UHFFFAOYSA-N	465.623	4.086	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(C[C@H]2CCCO2)c1C	13121364	LQROIDHYGYZSPR-FYYLOGMGSA-N	478.593	4.093	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)c1	20189494	KXVJIURKFHRNJF-RUZDIDTESA-N	496.604	4.329	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F	20288928	CWCNVKIGFZRSCM-WAIKUNEKSA-N	452.526	4.069	30	40	JIEB	
Cc1ccccc1CN1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)CC1	22925263	AVSFOENEXRXQOT-UHFFFAOYSA-N	469.614	4.275	30	40	JIEB	
CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cs1	23936627	BOPYMQVYJKOOTD-VAWYXSNFSA-N	471.586	4.057	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Cl	35328919	RFWPPPIMPIACFB-MJWYBRSISA-N	478.010	4.249	30	40	JIEB	
Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)c1	55393753	KFRNETSONZYYES-SANMLTNESA-N	497.624	4.299	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1	102658800	QCTPWGBCUSQMQS-ZVRPETLXSA-N	467.934	4.450	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1Cl	102874050	GQHKTYIKPUPYIV-MRJHHRETSA-N	451.910	4.057	30	40	JIEB	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)cc1	103722626	VJEWHEGSGNEICD-HLGQQVFSSA-N	462.369	4.438	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C\c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	104293769	QCORVSOHHMRPAJ-SJXXQNHCSA-N	467.477	4.207	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)s1	223231091	PQFBLXOQCGJHNE-UHFFFAOYSA-N	481.024	4.304	30	40	JIEB	
CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1C	409103773	YNVWWBMCYPPKHZ-YJMOJNCUSA-N	452.624	4.451	30	40	JIEB	
COC(=O)COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	409108189	VMZQGDOIBZLSEK-GZIVZEMBSA-N	476.205	4.374	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	8920880	GLOHJNVZCWEPLR-NXLSWJSLSA-N	484.568	4.387	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl	8922685	IQDHPKJZEOFQIP-LFVOPCPISA-N	493.785	4.094	30	40	JIEB	
C/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1/N=C(\C)c1ccc2c(c1)OCO2	9492944	CIELNBKFFUHOKL-WKNXKQGYSA-N	493.372	4.405	30	40	JIEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C(=O)O)c1	9763837	ZWOCSMGNXYSOAK-BHGWPJFGSA-N	456.842	4.375	30	40	JIEB	
COc1ccc(/C=C/C(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1	9971328	VVLPDXJOEAGIBU-JLHYYAGUSA-N	468.561	4.424	30	40	JIEB	biogenic
C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)c1C	12566967	WVAOBLGWMCRJTK-UHFFFAOYSA-N	482.558	4.140	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12824698	HWVZZXSEXAFRSC-FQEVSTJZSA-N	459.637	4.389	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1	13127430	UCQOUEUTXQZIDM-HSZRJFAPSA-N	451.567	4.037	30	40	JIEB	
CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@H]2CC=CCC2)CC1	19944140	QTYXMLOSGOBYNH-CCLHPLFOSA-N	462.638	4.061	30	40	JIEB	
COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]	59959551	LURWOJXVFKCZCQ-AUXZNKLVSA-N	489.488	4.279	30	40	JIEB	
CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1	104302208	QCRYTXCQPSMYAX-GXBBLNCVSA-N	453.549	4.453	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1	408614525	DFQORQWIEHJJRJ-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	408943414	SDTJVOLLZKGOKF-CXUHLZMHSA-N	480.336	4.240	30	40	JIEB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	409231933	GFKDZTPFGWEIDA-KGENOOAVSA-N	454.486	4.031	30	40	JIEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	409354725	BMPOCMBPGXLWJT-UHFFFAOYSA-N	496.589	4.349	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(O)cc3Br)C(=O)N2C)cc1	1012291	IVLSUVAKVJQYGG-PAFNDRTPSA-N	477.336	4.184	30	40	JIEB	
N#Cc1ccsc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1	2655279	FOXIHPDBIIGKRR-UHFFFAOYSA-N	457.964	4.272	30	40	JIEB	
COc1ccccc1NC(=O)/C=N/OCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	3284920	XFIAITKTVYWFEE-JQAMDZJQSA-N	463.334	4.312	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(F)c1	4763025	UUZAIKJWCKNSEZ-ZFGLAFRWSA-N	455.526	4.315	30	40	JIEB	
CCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc(F)cc4)CC3)c3ccccc32)cc1	12411700	FCABNNMUUYQNAN-WCTVFOPTSA-N	458.537	4.472	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1Cl	13571328	MAHBKDFSTMGUEF-FQEVSTJZSA-N	484.892	4.445	30	40	JIEB	
O=[N+]([O-])c1ccccc1/C=N\Nc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12	17418248	UAKRYNFGEAHMRE-NQGGHMMCSA-N	456.422	4.338	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc(OC)cc1	23537730	FUUQDWRZMVZWIL-UHFFFAOYSA-N	452.536	4.032	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)[nH]c3ccccc23)CC1	23983365	ZROXLJLRHNFYDS-UHFFFAOYSA-N	456.571	4.213	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634937	IBKCPHQQQBCICL-FTVBPDBMSA-N	454.923	4.006	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	35175672	IVNSEHVEWULWLO-ZVBGSRNCSA-N	471.764	4.408	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1	101287920	DIRKIOAGGUMXOM-NXLSWJSLSA-N	486.524	4.286	30	40	JIEB	
C=CCNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2	103303257	XVJJOLMOMBDPEL-PEZBUJJGSA-N	461.543	4.342	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(Br)c3)o2)cc1	408881974	LENMZZWRXXFGMS-DHRITJCHSA-N	498.333	4.224	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C(=O)NC1=S	408901964	CZZGJSQAWNWJBQ-MFKUBSTISA-N	496.592	4.358	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OCC	408913968	WMLZOVNYLMTGBG-NHDPSOOVSA-N	466.288	4.144	30	40	JIEB	
Cc1cc(C)cc(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)c1	408960443	FTPWKZKQXDZJAD-NLIPKUAKSA-N	488.613	4.351	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OCC	409068219	KRWLJIDLKDICSW-SPILWYROSA-N	498.557	4.349	30	40	JIEB	
CN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409154571	PABKZFHKMVZMOV-XFKFKZEQSA-N	486.391	4.155	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC	409239464	NLIPAMOYDWNUOW-VCHYOVAHSA-N	474.897	4.175	30	40	JIEB	
COc1cccc(/C=N\CCOc2ccccc2OCC/N=C\c2cccc(OC)c2O)c1O	2382214991	SMCOWEFVLJWLGY-HJTNQMAYSA-N	464.518	4.111	30	40	JIEB	
COc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1OC	2254408	RBZCTDSDNPPHIQ-IBBHUPRXSA-N	498.518	4.135	30	40	JIEB	
Cn1c([C@@H](C#N)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)nc2ccccc21	6199014	PPKOLSBCJFQMSI-KRWDZBQOSA-N	470.982	4.281	30	40	JIEB	
C=CC[C@H](Cc1onc(C)c1I)c1onc(C)c1I	8496061	MLELANYJVHCXPX-SECBINFHSA-N	484.075	4.391	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(N4CCCC4)n3Cc3ccco3)c2C#N)C1	8723873	USDUVOVMZZLQEA-HNNXBMFYSA-N	482.635	4.308	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1ccccc1OC	9635413	OGTMDOAWHIVFDV-UHFFFAOYSA-N	460.567	4.251	30	40	JIEB	
CCOC(=O)Cn1cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)c2ccccc21	13881439	UBTTXJOJTDVDDB-INCSMEFSSA-N	463.559	4.455	30	40	JIEB	
O=C(C1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1	15218739	WWLOSLNLFVEBHF-QQTULTPQSA-N	492.835	4.210	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1OC	20171518	HZRMOMNRMWLTOI-DEOSSOPVSA-N	466.578	4.357	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN(C)C)cc1	20548893	KKAMBXGYVNUUIQ-HSZRJFAPSA-N	470.541	4.152	30	40	JIEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCCC)cc1	35898410	UQQYGZXDZOQGCE-UWSIMGETSA-N	499.604	4.058	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cnc3c(c2)c(C)nn3-c2ccccn2)n(C2CCCC2)c1C	40090147	PEWPNBSVPUBYGF-UHFFFAOYSA-N	497.559	4.325	30	40	JIEB	
CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	97954161	IWARYTOUVPHZQM-LJQANCHMSA-N	467.614	4.444	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(C)o3)cc2)c1	102695490	MHAWNYQVSOYOCP-IUKMQXEJSA-N	474.557	4.459	30	40	JIEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218674104	XMAQFZATAKFZKZ-LQWHRVPQSA-N	470.374	4.396	30	40	JIEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	409084041	PAECTVXYOWAPDL-MTSPUPOPSA-N	494.288	4.110	30	40	JIEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC	409277644	BLZJJPUUUJBOCD-UHFFFAOYSA-N	489.326	4.480	30	40	JIEB	
C#CCOc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409302940	FYCDMOIDNUNGCX-UHFFFAOYSA-N	481.394	4.417	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1	409355280	CNTJUQUWYOIQMA-UHFFFAOYSA-N	485.407	4.440	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Cl)c1	409401084	AEQWRDKJALWKOM-LATRNWQMSA-N	485.323	4.442	30	40	JIEB	
CCN(CC)[S@](=O)(O)=C1C=CC(=NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)C=C1	409416075	VWPLJKLPBQIXGT-UHFFFAOYSA-N	477.630	4.139	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c1	2625227	MUJNNXSZSUZVFT-UHFFFAOYSA-N	455.499	4.265	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(C(C)C)c3nc12	8742783	CHJCIUHLBASWAF-VFCFBJKWSA-N	466.328	4.458	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSCc1ccc(Cl)c(Cl)c1	9961646	AYUJWHLSXXCGBG-UHFFFAOYSA-N	454.291	4.188	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12296251	BGGUBFNGVWSMLV-PSUAEBSTSA-N	451.611	4.394	30	40	JIEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])ccc1O	12529140	OCQFTBNROUWFPE-WSDLNYQXSA-N	476.898	4.209	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C	13552910	NYPLXJXTRHACQP-KRWDZBQOSA-N	452.488	4.313	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1OC	59523072	RUZWYLYKPSQIRA-DCTMWUFASA-N	476.555	4.010	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301317	ZQEAYRAGORUADO-WNJSPFFUSA-N	463.669	4.105	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1Cl	102732809	YTKCBLXPKZSMAV-NHFXJNLRSA-N	484.892	4.289	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102867519	VEAJDPQPRDKMOX-YJBPAFNHSA-N	471.557	4.281	30	40	JIEB	
Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C	102879491	FTNNVKZJSHIYEN-SELCWUDQSA-N	453.451	4.434	30	40	JIEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N\C(=O)c1ccc(Cl)cc1	102942260	RCIIYUXLXGWZNG-QLTSDVKISA-N	479.927	4.158	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	170412016	ARVBKJWATBVNNO-JOCHJYFZSA-N	484.505	4.005	30	40	JIEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218235554	VBIPMQKTLQHNCL-LNLFQRSKSA-N	468.756	4.115	30	40	JIEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223175428	FGKZMBLZGYFUHD-VWLOTQADSA-N	490.575	4.328	30	40	JIEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O	409280539	BPPXBYRFIPCPMM-UHFFFAOYSA-N	488.338	4.027	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409363356	WGRVMVKOTNDURV-QGZVFWFLSA-N	494.577	4.211	30	40	JIEB	
CCN(CC)CCC/N=C(\S)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCCO3	8685681	CSJUZWLMHOIPKF-UHFFFAOYSA-N	484.622	4.325	30	40	JIEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1	9347917	RHFHFZIEXWEAFS-QFIPXVFZSA-N	484.512	4.349	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(OC)c1OCC(=O)OC	9720635	WBHKQCMJOZWIBK-MYXOLNAJSA-N	496.585	4.226	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1Cl	13571326	MAHBKDFSTMGUEF-HXUWFJFHSA-N	484.892	4.445	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	14400755	PDRKENRAJNOFDH-UHFFFAOYSA-N	484.405	4.094	30	40	JIEB	
CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1	18190296	YJVPJBHGGMNFAI-CNDSNSFTSA-N	473.558	4.430	30	40	JIEB	
Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccccc3Cl)nc2C#N)CC1	21799654	CXJFBRKGIIYIGO-ZHACJKMWSA-N	462.937	4.406	30	40	JIEB	
C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	21930239	OQJSBTHVRJODPR-UHFFFAOYSA-N	458.649	4.242	30	40	JIEB	
C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1	64986076	IYDCVWZWLCPHBB-RUZDIDTESA-N	478.570	4.463	30	40	JIEB	
CCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O	95681980	CHGNRDXPUOZYIZ-UHFFFAOYSA-N	456.411	4.323	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973993	YXBJOBJJSUZFMX-OADBCFLWSA-N	466.968	4.038	30	40	JIEB	
O=C(O)c1cccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)c1	103720998	BGXQTBYVUCABIP-QOMWVZHYSA-N	466.902	4.409	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)s1	225768942	XMVZYUJHZFFDNW-UHFFFAOYSA-N	460.606	4.035	30	40	JIEB	
Cc1ccc(CN(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(Br)cc2)cc1	226033828	QEKAXASJZOJMPC-UHFFFAOYSA-N	498.402	4.459	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC	409046898	LHZORSHKKXMBOX-AQTBWJFISA-N	471.376	4.464	30	40	JIEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(C)ccc1OC	409329413	FSESSONFZYOVKC-UHFFFAOYSA-N	454.552	4.100	30	40	JIEB	
N#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21	1102950	FJDUSXCHBYOZEM-GXDHUFHOSA-N	455.326	4.303	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2cc(Cl)ccc2c1=O	8707393	GHOWYBBWNYKMJJ-UHFFFAOYSA-N	491.400	4.079	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)n(Cc2cccs2)c1C	9712231	GODFLCSXDWZOLC-UHFFFAOYSA-N	475.618	4.376	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Br)cc2)c([N+](=O)[O-])c1	12312122	YEIDWHIYDJVNGV-DEDYPNTBSA-N	469.361	4.224	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(Cl)c1OC(C)C	12985186	YBUPHTQHASHHNG-RUDMXATFSA-N	479.982	4.053	30	40	JIEB	
C=C1[C@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132	13359412	BFUCTROUWLSVBH-XWUGXRSQSA-N	468.546	4.338	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(SC)cc1	36037720	UTYNTKQEIVSPJB-DQLDELGASA-N	483.611	4.404	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313543	QPJHYCVDRFWHPU-NXLSWJSLSA-N	464.562	4.024	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)c(C#N)c1C	408528880	XFBMYCDRCKMWLQ-UHFFFAOYSA-N	455.565	4.114	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	409020754	SVLAZKATMDFDSJ-DDRXQQFESA-N	463.515	4.329	30	40	JIEB	
COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1	409139224	BSHHHPQSYZWGCM-UHFFFAOYSA-N	455.426	4.360	30	40	JIEB	
COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC	409275072	HUDYINNUUCWIBM-UHFFFAOYSA-N	481.144	4.129	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)N3c4ccccc4CC[C@@H]3C(=O)Nc3ccccc3)cc2C1=O	588795501	JPGYZDXCGLFQKO-XMMPIXPASA-N	465.509	4.069	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	1531326546	CRVZYBFNUGIUPB-MKTFZPETSA-N	473.283	4.192	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(Cl)cc1	8903373	VSOSSIHMCPDSFP-IAMBOQNYSA-N	466.969	4.060	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(CCCOC(C)C)c3nc12	9159254	RDZGPGGUXWYRGJ-JJKYIXSRSA-N	489.963	4.039	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	9232631	FZGWVUZROJEWBI-HSZRJFAPSA-N	461.493	4.256	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9301863	ATXKLCGCHWRURO-NXLSWJSLSA-N	464.562	4.024	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1	9350767	FHSFPLJRYFPCBP-XMMPIXPASA-N	459.498	4.196	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC	10119069	OVPDMDRBOVRCKV-FOKLQQMPSA-N	455.736	4.177	30	40	JIEB	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	102010160	PXZHVBDNQFBZRQ-CUHUQNRHSA-N	499.604	4.058	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102488369	MCWRYINZTCGGMI-NXLSWJSLSA-N	458.514	4.419	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OCC)c2)cc1C	102863442	LSEZRPDSAYHDNP-IUKMQXEJSA-N	496.604	4.262	30	40	JIEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1C#N	408856717	KSXYIQFGAGLXGG-YDZHTSKRSA-N	481.508	4.429	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1	409123050	DKNAVOHPDFHCJT-HXUWFJFHSA-N	484.892	4.291	30	40	JIEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(F)c1	409216385	KOMWTCSYMRWZDR-UHFFFAOYSA-N	460.284	4.379	30	40	JIEB	
CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccccc1Cl	409259595	BFBFMLWXMSECLU-UKWGHVSLSA-N	474.682	4.169	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OC	409320391	BAOHDNDKMQIXIS-CABCVRRESA-N	486.366	4.495	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1	1531296522	AGFWFPXRTNXISB-QYMMWASNSA-N	472.339	4.407	30	40	JIEB	
CCOC1(OCC)[C@@H](c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC	721483	LMDMAXWEFXJLEY-XZOQPEGZSA-N	473.591	4.059	30	40	JIEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O	8825877	ZLOAXOVPIGWIDZ-UHFFFAOYSA-N	488.725	4.446	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(C)cc2)nc1C	8827747	XLNWDSORXDLTQE-LJQANCHMSA-N	478.526	4.338	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	8982115	OUFXYRJXPFOPQU-QHCPKHFHSA-N	463.509	4.480	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	9361092	SXIDPTFVGSPFLC-HSZRJFAPSA-N	469.534	4.050	30	40	JIEB	
CC(C)Cn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1N1CCOCC1	9579508	KOMYSLIRRABCCD-INIZCTEOSA-N	488.683	4.092	30	40	JIEB	
COc1ccc(-c2csc(C3=C(N)N(C4CCN(Cc5ccccc5)CC4)CC3=O)n2)cc1OC	13655390	ZKQOCOCDLWGICU-UHFFFAOYSA-N	490.629	4.004	30	40	JIEB	
CN1CCN(CC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)CC1	22800611	CVJQZAWIPIFZQZ-RUZDIDTESA-N	464.635	4.139	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1	27333833	UJKOVVQDWXSXNW-XMMPIXPASA-N	479.602	4.228	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(Br)ccc1O	38172625	QJXXCFRMNJQDHR-UHFFFAOYSA-N	470.352	4.202	30	40	JIEB	
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	89548074	RYGDPJYCSVEEHL-JOCHJYFZSA-N	479.378	4.364	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1	102507404	UCCZCIAWBIGUQY-MRJHHRETSA-N	479.330	4.475	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	102867724	NSSMLVATKBLRAH-NPJIAGGLSA-N	496.604	4.112	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(OC)cc2)c1	102947732	VHTRRRRYVQJWBJ-IMVLJIQESA-N	477.586	4.333	30	40	JIEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1	106190035	TYWZRONDZTYJAN-UHFFFAOYSA-N	490.370	4.390	30	40	JIEB	
Cc1ccccc1CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Cl)cc1	226032062	DWTMJBMYWONXAL-UHFFFAOYSA-N	453.951	4.350	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)C2CCCCC2)cc1Cl	226051748	HMLUIFMCXPHNNX-UHFFFAOYSA-N	461.971	4.182	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O	409003147	RHFPLLLOAUFPLJ-BOPFTXTBSA-N	489.933	4.356	30	40	JIEB	
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	409077007	CHVDFPLKVJQDGA-FYJGNVAPSA-N	480.542	4.197	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1C	1531318305	GTYPWABHGTYDDQ-MFKUBSTISA-N	469.383	4.139	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	863434	VBJYHGXLGWSMBG-UPCLLVRISA-N	451.494	4.378	30	40	JIEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	3346476	PKALHBQZXGXPLJ-UHFFFAOYSA-N	469.862	4.208	30	40	JIEB	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CCCCC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4237030	KQESKBQFHZHCKB-BTMGPYGNSA-N	491.698	4.112	30	40	JIEB	biogenic,in-vitro
COc1ccc2c(CCN/C(=N\C(=O)NC3CCCCC3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758585	SETFJCZKNVFASX-UHFFFAOYSA-N	463.586	4.226	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	9124268	WYXBXKJVLINGDA-GOSISDBHSA-N	454.891	4.351	30	40	JIEB	
N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)CCCCC1	9176182	SFQSYVYKAXXXTI-UHFFFAOYSA-N	452.967	4.474	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc2c1	9410965	LAJGIACLSJQCMH-UHFFFAOYSA-N	450.510	4.087	30	40	JIEB	
Cc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2)cc1	10963525	CSURNIDZCCXQBK-UHFFFAOYSA-N	479.646	4.139	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SC[C@@H](O)COc3ccc(C(C)(C)C)cc3)nnc12	12554396	SCQNVYMNHSWQLL-SFHVURJKSA-N	464.591	4.060	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1C	12694124	HAPQQEOGELEPOQ-UHFFFAOYSA-N	463.581	4.399	30	40	JIEB	
C=CCc1ccc(OCCOCCN2CCN(c3nsc4ccccc34)CC2)c(OC)c1	13729809	OGKJILIGMOAEFE-UHFFFAOYSA-N	453.608	4.251	30	40	JIEB	
O=S(=O)(Cc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	16157652	PUMIVDAYFJYTLE-OEAKJJBVSA-N	459.365	4.482	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccnc3ccccc23)cc1OC	18200887	XXBPFAQCSYEQTQ-LMKMVOKYSA-N	453.502	4.259	30	40	JIEB	
Cc1c(Cc2ccc(Cl)cc2)c(N2CCN(CCO)CC2)n2c(nc3ccccc32)c1C#N	20464061	HTMDROFXZWOCQW-UHFFFAOYSA-N	459.981	4.026	30	40	JIEB	
C[C@@H]1Oc2ccc(C(=O)CSc3nc(O)c(C#N)c(-c4ccc(Cl)cc4)n3)cc2NC1=O	28616571	KGOPTAJBRYUEOO-NSHDSACASA-N	466.906	4.069	30	40	JIEB	
COc1ccc(Nc2nc(N/N=C/c3ccc(O)c([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1	36020503	FZOXQBGUPBUWCX-ZVHZXABRSA-N	472.465	4.427	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973830	ZKOUYHKGMCJJJP-HATACVMWSA-N	463.924	4.095	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287011	VJPGPHNUGLSALN-AYWGPLOBSA-N	471.469	4.177	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	102858432	YRRSPWGLBIMUAS-ZHHPLPSFSA-N	477.517	4.495	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1	102895232	LYBAVVRRLXQUAB-LFVOPCPISA-N	493.541	4.048	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	107833736	MDTCWDVOPGUOMV-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409248368	QEFNESUNDBZKBQ-PDGQHHTCSA-N	492.384	4.123	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1C	409362987	HXGHWOFFJJMVDY-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409364263	WZLXVMBMTOKBEF-AWEZNQCLSA-N	499.980	4.038	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3[C@@H]1CC=CCC1)C2=O	524731388	VOLRJHRSNSSPDQ-NEDDFCCUSA-N	471.937	4.027	30	40	JIEB	biogenic
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc2ccccc12	657568	LJWPLCPICUIOMK-YZSQISJMSA-N	460.511	4.380	30	40	JIEB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1/C(=N/c2ccccc2)SCc2ccccc21	3334279	SWGDGCSTRIGEJF-QPLCGJKRSA-N	493.610	4.289	30	40	JIEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C	8832871	CEEURHIBAZOZNN-UHFFFAOYSA-N	484.515	4.400	30	40	JIEB	
Clc1ccccc1/C=N\Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1	8872750	ZJOJPOREPCGSJE-QRVIBDJDSA-N	488.777	4.314	30	40	JIEB	
Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4S/C(=N\C[C@@H]5CCCO5)NC4=O)cc3)sc2c1	9612925	OELLIRMLLWIBMN-PXNSSMCTSA-N	480.615	4.367	30	40	JIEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc21	11990401	LHDAEWNOVDHOEV-HNENSFHCSA-N	469.881	4.080	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c[nH]c3ccc(Br)cc23)c([N+](=O)[O-])c1	12570382	NZAUIWWOAUVUCE-WSDLNYQXSA-N	494.371	4.315	30	40	JIEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1	13506548	MNVBGKYIZFDZJX-JOCHJYFZSA-N	474.026	4.336	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1	17948930	RWBFIQFGYFLDPE-FXFSXJFASA-N	483.546	4.048	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C1=N/c1ccc(N2CCOCC2)cc1	18254778	LVPYCTMSMCVDBA-XHQBQSIQSA-N	466.582	4.496	30	40	JIEB	
O=[N+]([O-])c1ccc(COc2ccccc2/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	33638039	BELWNSWWVQDXQT-ONUIUJJFSA-N	488.552	4.005	30	40	JIEB	
O[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1	73275677	SUQZIKNKPDXXJX-AOOOYVTPSA-N	498.260	4.245	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cc(CC)cc32)C(C)=CC1(C)C	95115721	WRGLSSUSMBOUEO-GDLZYMKVSA-N	490.600	4.436	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	101316637	ZOSWUFSJCIIMDM-WHFQQUSYSA-N	463.024	4.308	30	40	JIEB	
CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	102593194	UTVJPYQIOHJWQX-NHFXJNLRSA-N	494.500	4.191	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	102674047	LMUUSAYYUAWVSM-LNMXKIQISA-N	463.471	4.001	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	102729761	KXRBMVLMFHOXIM-WOOAAIBNSA-N	478.526	4.181	30	40	JIEB	
COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3cccc(Br)c3)o2)[nH]c(=O)c1C#N	108106811	IXAWJHMPAGWXCH-FNORWQNLSA-N	456.252	4.494	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2sc(C)c(C)c2c1=O	108873130	WRLOXSVHKSBWGG-BSWAZPDLSA-N	474.652	4.003	30	40	JIEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC#N	409040611	SYPFGUMDSFZLOI-VAPIAZESSA-N	466.151	4.464	30	40	JIEB	
CCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)c1	409155024	PSVKIEYMQJYHFG-HNEFAFEWSA-N	465.575	4.182	30	40	JIEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O	409282896	PKROWXULESIRHZ-UHFFFAOYSA-N	475.299	4.177	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1	409346866	OSUMJUJYLQSNIU-UHFFFAOYSA-N	457.559	4.278	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Cl)c1	1531340889	QVCRHBIGEUIHGF-AUEPDCJTSA-N	478.730	4.111	30	40	JIEB	
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1	8818457	SVDIWTDVYCUVII-LQKURTRISA-N	455.566	4.177	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1	13102454	QOIJTBPEFKWNOC-UHFFFAOYSA-N	490.368	4.272	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1OC	17113592	JOSRYUUJXPXCRM-SFHVURJKSA-N	455.580	4.488	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(C(C)C)cc1	20310134	WXIXVDOZUZPYOY-DEOSSOPVSA-N	466.578	4.444	30	40	JIEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C/C(O)=N/c1nc2cc3c(cc2s1)OCCO3	49686605	ZXXOVIJYBYHHMQ-UHFFFAOYSA-N	494.495	4.424	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1C	102518614	NQMXMNZEAXQZCI-NXLSWJSLSA-N	466.578	4.253	30	40	JIEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1OCC(=O)O	408795120	LAGUOJPJCWQWSC-OMUIKQHUSA-N	490.921	4.134	30	40	JIEB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	409019415	IYNUNFYBWYTVRL-NGZBARDMSA-N	466.515	4.134	30	40	JIEB	
CCOC(=O)[C@@H](C)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409302091	CZWAJBHVMSHBEL-CQSZACIVSA-N	481.350	4.428	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c(OC)c1	409305325	VMRWZYDKHVZEBN-LBPRGKRZSA-N	460.328	4.278	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1	654783	RSZMCLIRZZKKSC-HSZRJFAPSA-N	466.465	4.454	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(Cl)cc2)cc1	658301	GDKIVOAQZHZJFC-UHFFFAOYSA-N	469.950	4.249	30	40	JIEB	
CCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@H](CC)S2)cc1	8387148	RLLLZYDWUOJFCA-IBUSPFOHSA-N	497.598	4.338	30	40	JIEB	
Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c1	13893384	BIRLWNNVDISWLP-VFOOBRQFSA-N	479.343	4.190	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC	18198677	AAEUWEZAYCUBOR-RBZFPXEDSA-N	492.488	4.008	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1OC	20149639	WCKQWUFDKVGYJU-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639254	NJNHSDUOTXBJFL-ZKACAFABSA-N	489.833	4.491	30	40	JIEB	
C[C@@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)c(C#N)c2C1	100632611	KYAPQDAXDZQHOT-BEADPVLRSA-N	457.555	4.308	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C	102500336	ILHHIWOWBRBQMH-GROYHEBESA-N	484.555	4.325	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	102503901	FBCAYTONXPSHQF-SBXHHDGASA-N	474.513	4.119	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)nc1C	102722407	MKIWQWFCUXOVFH-GHNGSUTGSA-N	466.490	4.312	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102926441	HNYWLJWDLIFQRK-ZHHPLPSFSA-N	463.509	4.323	30	40	JIEB	
CCCCCCCCCCCCCCCc1ccc(N)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	104034552	DBYACHHKVMPGEC-JAADNGAQSA-N	481.674	4.081	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	104194051	FQGDIQBCMSRCPN-MOBKVPTQSA-N	468.506	4.006	30	40	JIEB	
COc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1	408721543	SJHFKERDEJOCOO-SSDVNMTOSA-N	460.311	4.037	30	40	JIEB	
CCCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC	409072104	BFGTZFSOTBSUFR-UHFFFAOYSA-N	453.535	4.372	30	40	JIEB	
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(C(=O)O)cc1	409292154	ZUUQSUFMSCNEKK-UHFFFAOYSA-N	479.334	4.455	30	40	JIEB	
O=C(Nc1ccccc1)ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	3029432	ZZLUNJNULOCHDY-UHFFFAOYSA-N	452.307	4.462	30	40	JIEB	
CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4761443	OFPBVLYQKYTPTO-HNKPZJSLSA-N	468.594	4.097	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n(C[C@H]2CCCO2)c1C	9208312	MVMVGZOUDINEHK-HXUWFJFHSA-N	476.606	4.345	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9235863	KQNWHSKEMIEZMO-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl	20190375	JYOQBPHZMZXAHI-VVUGWJFESA-N	496.000	4.388	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20262790	YOPBXIBIKZSZRK-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1	21581400	QKMOEOUQSDUJGL-UHFFFAOYSA-N	460.606	4.486	30	40	JIEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)ccc1Cl	30931040	SSUISWKANVJUAX-UHFFFAOYSA-N	487.941	4.080	30	40	JIEB	
N#Cc1c(CCCNC(=O)c2csc(-c3ccc(F)cc3)n2)nn(-c2ccc(F)cc2)c1N	31778985	IUMPPDKQVJIWPI-UHFFFAOYSA-N	464.501	4.090	30	40	JIEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(C)c(C)c1	58436411	FTEHOILRKHQJRE-XUKXGFMLSA-N	470.551	4.208	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315668	AXZJZPUBVDYIMB-ACDXOUECSA-N	476.542	4.157	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	102558702	GAYPUAWWDGPEFZ-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC)cc1OC	102857826	SHMUWIDWZZIPGC-JBCNATCCSA-N	459.926	4.206	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)c(C)c1	102858145	FRWKQJBTBDWEPH-SBXHHDGASA-N	466.578	4.253	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102933352	RUTNKDKVVUTEFD-JBCNATCCSA-N	480.542	4.412	30	40	JIEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1C	408853946	UALIAWMPKZWKQF-OVCLIPMQSA-N	488.725	4.288	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	409135322	YIOMNUBIMGXIGS-IBGZPJMESA-N	493.585	4.188	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1	409347075	NVSJRUXCLDFPDJ-INIZCTEOSA-N	469.998	4.017	30	40	JIEB	
CCCCCn1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C#N)c2nc3ccccc3nc21	3183925	YORCOCZZLKYRFN-UHFFFAOYSA-N	490.589	4.149	30	40	JIEB	
CCN/C(=N\c1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	8425052	LUCSACMYNBXNRS-SFHVURJKSA-N	459.955	4.097	30	40	JIEB	
N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	8980302	GXZCXSHMSQLTBB-JOCHJYFZSA-N	455.562	4.439	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F)c1ccc(Br)cc1	9046609	GHEJDKDESUFJIT-FQEVSTJZSA-N	484.325	4.453	30	40	JIEB	
CCCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3c(C)cc(C)cc3C)c2)NC1=O	12559688	ZAZSDRMJIPWNOK-PGLVWIQMSA-N	473.620	4.491	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	13845652	NXCCEULBSHLWSN-UHFFFAOYSA-N	474.970	4.445	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC	18199492	MYOFKIVAODJDOG-SBUREZEXSA-N	459.502	4.392	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1	27390761	DIDUYKDUACUJQC-UHFFFAOYSA-N	463.559	4.272	30	40	JIEB	
CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572935	VELOXGDSBRTOKY-UHFFFAOYSA-N	456.187	4.047	30	40	JIEB	
CCCCCCCCS(=O)(=O)N/N=C(\C)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	101419563	SUGVHPXHLILVAR-HRECFYCYSA-N	461.628	4.370	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(F)c2)nc1C	102503204	JADJCQMIJZAJRS-LFVOPCPISA-N	496.516	4.321	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1	102543159	XIHCPGZJCFDIHP-NHFXJNLRSA-N	450.516	4.491	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	102895006	VTGIYPAVLUVXFN-AYWGPLOBSA-N	484.980	4.265	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1ccc(Br)c(Cl)c1	408531288	GQBVAELQCLYASD-LBPRGKRZSA-N	455.095	4.357	30	40	JIEB	
CN(C)c1nc(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc(Nc2ccc(F)cc2)n1	408720887	GYTOLPGQIUMBPN-ZMOGYAJESA-N	462.445	4.435	30	40	JIEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	408759408	DMJAHIRAEIEFSR-ZHZULCJRSA-N	481.511	4.254	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1	409364695	YCEWTZCIYGMEIG-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc(C)c1	409407382	TYPTXIYLJSFYOR-WIHVIGOGSA-N	456.542	4.452	30	40	JIEB	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1	1081802619	CHPINQVBVXFKAS-TXRNYMQSSA-N	472.449	4.490	30	40	JIEB	
CN(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1	702981	IEYBZHZEDNTUTG-DEOSSOPVSA-N	470.529	4.364	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)O)nc2sc(C)c(C)c2c1=O	3367897	QDTTVCUSBKCGGD-UHFFFAOYSA-N	463.968	4.343	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1	9019057	RRPWZJQGRAAJPB-DEOSSOPVSA-N	458.514	4.194	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl	9240385	AEBRIUMDZVLXHQ-YDJIHCHBSA-N	463.361	4.375	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	9275776	ICFLVRRRELVPLO-HOGKFDNTSA-N	463.490	4.105	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c1	9403466	DTQWQEWEZCFKNS-SJOJSJJHSA-N	497.617	4.460	30	40	JIEB	
O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCC#Cc1cccc(C(F)(F)F)c1	12739152	SQNRQVDVQDNKMS-UHFFFAOYSA-N	492.563	4.371	30	40	JIEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19997236	HPCDBRKGGFYHNR-QHCPKHFHSA-N	468.981	4.374	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1	59249557	CSJNWVBJGLGKOO-FSJBWODESA-N	466.406	4.235	30	40	JIEB	
O=C1CC(c2ccco2)CC(=O)C1=CNC[C@@H]1c2ccccc2CCN1C(=S)NC1CCCC1	100144910	DCJYWPLJZNQKNK-LEQGEALCSA-N	477.630	4.185	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	100228115	QMMUBINOZXWFCU-MVXXJBGASA-N	482.290	4.004	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O	100370570	AZOORBVFOWUOJL-HUUUAKCGSA-N	479.602	4.315	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294101	UBNOHTNURPJPRQ-IUKMQXEJSA-N	487.556	4.359	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102694921	AAPNYPQVZJCMHT-MOBKVPTQSA-N	494.500	4.034	30	40	JIEB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1C#N	409174602	VKSKBJUGFPGIBR-GIJQJNRQSA-N	470.323	4.211	30	40	JIEB	
CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O	409236865	GKSHICUDFCACCD-WOJGMQOQSA-N	487.297	4.045	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OC	409320394	BAOHDNDKMQIXIS-GJZGRUSLSA-N	486.366	4.495	30	40	JIEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1	409358951	MEGBWOBYTBUQKD-BOPFTXTBSA-N	472.320	4.026	30	40	JIEB	
COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccco3)C5=O)cc2c1	1082733052	UJJQOIRGDGVZFZ-RYFGYPJOSA-N	455.422	4.187	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	6407643	AIWPNVBDTLSVEO-IQGLISFBSA-N	492.528	4.455	30	40	JIEB	
CCOC(=O)[C@](NC(=O)c1cccc(F)c1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	8445225	CAJBGHRWRGIEOI-FQEVSTJZSA-N	469.460	4.301	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)o1	8903872	IRYACOSIZAYCKH-MRJHHRETSA-N	452.507	4.106	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9236337	SFPNVEIIJFFPGF-NXLSWJSLSA-N	499.007	4.273	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9350539	KRLNIJYPSORGDW-AYWGPLOBSA-N	481.549	4.146	30	40	JIEB	
COc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1	10085320	IZSNQYICTZBXSB-INIZCTEOSA-N	456.527	4.385	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	17044388	WKSMAJIOGWWWDN-XMMPIXPASA-N	474.513	4.276	30	40	JIEB	
C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O	101161171	HSCKWNRUCZOONZ-CVKSISIWSA-N	489.582	4.230	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)s1	102369117	MNPYSKPMGGUSSF-WOOAAIBNSA-N	453.495	4.399	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1	107590464	XFJXOTVGQNXUDS-FSJBWODESA-N	497.402	4.395	30	40	JIEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cccc1OC	408535155	UWZNWNPDXVIMFT-ZHZULCJRSA-N	468.531	4.334	30	40	JIEB	
N#Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1	408563450	MCSIXDXZNYZJKZ-GOSISDBHSA-N	489.347	4.095	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1	408628283	VYQIJGYKBYCDLL-UHFFFAOYSA-N	466.559	4.484	30	40	JIEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc([N+](=O)[O-])c1	409357397	IWIMINKVYLHJLR-UHFFFAOYSA-N	453.458	4.204	30	40	JIEB	
C[C@H](Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O	409407634	UZSNUHMZNPDDOB-AWEZNQCLSA-N	492.875	4.359	30	40	JIEB	
COCc1nc2ccc(NC3=CC(=O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)C3)cc2[nH]1	524729446	UMBJTYNAKFSXNN-YDBLSZJJSA-N	497.935	4.299	30	40	JIEB	biogenic
C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O	1531177917	NZDMXHOSAZZAOS-ZMOGYAJESA-N	456.340	4.436	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	688531	NCKKYHWAKQSZLH-QRWLVFNGSA-N	468.893	4.496	30	40	JIEB	
Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)n1	8435651	RJLHUZYMZFENEO-UHFFFAOYSA-N	485.664	4.057	30	40	JIEB	
C=C(C)Cc1c(OCC(=O)OC)ccc2c1c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13	8792516	FPAYTDABFQTNHS-UHFFFAOYSA-N	472.497	4.280	30	40	JIEB	biogenic
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1	8917047	URIYEVRGHLBFLY-UHFFFAOYSA-N	474.995	4.486	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	9292408	XHHOJGWNHZFDBJ-RUZDIDTESA-N	484.508	4.196	30	40	JIEB	
Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc12	12597706	BYKWCJLBUOSNAG-KRWDZBQOSA-N	480.553	4.333	30	40	JIEB	
N#Cc1ccccc1COc1c(I)cc(I)cc1C=O	16449838	PPXLZGZVHMOXIQ-UHFFFAOYSA-N	489.050	4.159	30	40	JIEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)cc(OC)c1OC	17242742	QQYZIICFIAQQBU-QFIPXVFZSA-N	476.533	4.335	30	40	JIEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)OCC#N)ccc1Cl	20819825	XJRTTWLFKIRDKM-UHFFFAOYSA-N	458.845	4.420	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)NC[C@@H]1CCCO1	59474837	UJXDHRBPFFBMJD-CPHRPENTSA-N	472.548	4.048	30	40	JIEB	
CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc2c(cc1Br)OCO2	97939954	AXLDBZOMLGIKLY-SFHVURJKSA-N	453.333	4.319	30	40	JIEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1	102736590	ONTBGVXSBCAWPP-SELCWUDQSA-N	455.923	4.443	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102880881	NDCGJCBBPNKPBG-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918640	NHESOHMXNSEJIW-WEOXEKDZSA-N	475.633	4.398	30	40	JIEB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccccc1	226049521	BTDAJXCZDIPUCS-UHFFFAOYSA-N	475.570	4.393	30	40	JIEB	
C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3OC(=O)/C(C)=C\C)C[C@@H]12	253390624	QKRNXYDUTFTSBG-TZAAUAIVSA-N	450.616	4.289	30	40	JIEB	biogenic,in-vitro
CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2C)SC1=Nc1ccc(N2CCOCC2)cc1	408549287	RZXWRIAPJXJPKQ-ZYITZIQLSA-N	467.591	4.473	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1	409134543	WALRHHTVHTYPPY-NRFANRHFSA-N	469.921	4.392	30	40	JIEB	
C#CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409322184	KYBSYULSFDZDQL-CQSZACIVSA-N	483.322	4.475	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nc2ccccc2s1	409354243	AVSAXNWTXXVTPR-UHFFFAOYSA-N	478.603	4.043	30	40	JIEB	
C#CCOc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531242727	UQSKSEAXLBZPTO-FIKYGGOLSA-N	483.322	4.475	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)c([N+](=O)[O-])c1	1531347038	IIFBKAPPMZPUMV-MIDUAYCOSA-N	489.326	4.480	30	40	JIEB	
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2O)C(=O)c2ccccc21	1707220	NBWUTPONZSBINW-UHFFFAOYSA-N	452.418	4.258	30	40	JIEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12	2415370	PAJUTDXUPKYTBT-FJEPWZHXSA-N	469.549	4.075	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1	3288527	HTCSDNFYEXATTI-DEOSSOPVSA-N	451.571	4.473	30	40	JIEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Br)cc1	8741874	KAJNFWFGOXQAOM-SBUZPKSBSA-N	465.760	4.053	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	8856248	MKCXQMNDOQUWRG-CZZOAKTLSA-N	473.326	4.460	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	8858345	NAGPUKWZJOFKFT-XMMPIXPASA-N	499.007	4.429	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	9244053	CJGZDZMVIJLSAK-HSZRJFAPSA-N	482.577	4.023	30	40	JIEB	
O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	9310732	BELWNSWWVQDXQT-YZSQISJMSA-N	488.552	4.005	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N	9339481	OOIPDZZGDHNCNT-UHFFFAOYSA-N	477.377	4.013	30	40	JIEB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1	9892604	MVJSRLRHIVEYAA-QFEZKATASA-N	489.535	4.401	30	40	JIEB	
C/C(=N\c1cc(C)cc(C)c1)N(C)CCN(CCCF)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12953962	JQXVRCCWUIMBEB-LYBHJNIJSA-N	464.563	4.244	30	40	JIEB	
COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC	19891714	SDXCLMMUMKNOCT-IPPBACCNSA-N	494.621	4.456	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	20395119	OCOLOEYFMSNURV-RUZDIDTESA-N	496.604	4.411	30	40	JIEB	
N#C[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC12CCCCCC2	20466937	ICGDKJGUHLYMQB-DEOSSOPVSA-N	455.606	4.112	30	40	JIEB	
C=CCn1c(Cc2csc(NC(=O)c3cnn(Cc4ccccc4Cl)c3)n2)n[nH]c1=S	23041913	VGLYVRSGNLSDRR-UHFFFAOYSA-N	471.999	4.324	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634696	GHPPLKVLAROTKA-LHUFXSHWSA-N	489.833	4.491	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1OC	102607945	ZCGAMLBESWIQRN-RQBWANKVSA-N	478.526	4.110	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	102856881	FHXCECOEYSRUIB-IXBTYZTBSA-N	454.954	4.037	30	40	JIEB	
CC/N=C1\S/C(=C\c2cc(I)c(OC)c(OCC)c2)C(=O)N1CC	408853967	UOJQIMVRXUAHIT-XMZKOPSKSA-N	460.337	4.011	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)cc2OC)C1=O	409050959	FKNTVUJPVFPEQT-WQRHYEAKSA-N	473.934	4.219	30	40	JIEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC)c(OCC)c2)C1=O	409075555	RQYCUXBMSRGWDC-GXDHUFHOSA-N	459.305	4.311	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC	409092503	WMONRCYWJOSPKE-VBKFSLOCSA-N	465.955	4.261	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409105805	OVEUNZGNBDVYHJ-WYMPLXKRSA-N	499.268	4.491	30	40	JIEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1	2383185	HUXJTLUKHLAKNS-CCVNUDIWSA-N	470.558	4.439	30	40	JIEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(I)c1	4048001	PWOFSPJCIBOVPO-UFFVCSGVSA-N	461.263	4.448	30	40	JIEB	
COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1	5732773	AFCHMPVIQWGBKF-CXUHLZMHSA-N	456.542	4.319	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1OC	8741043	WBBLAVGCIDQJQI-HXUWFJFHSA-N	454.866	4.437	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9177899	SFWFBFLKSOZNIC-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OC)cc1	9334314	JHMDCTCQRWHHFV-ZHHPLPSFSA-N	478.545	4.214	30	40	JIEB	
CCc1c(C)sc2nc(SCC(=O)Nc3ccc(CC#N)cc3)n(C[C@@H]3CCCO3)c(=O)c12	9586581	GGULVUMIIIMIEZ-SFHVURJKSA-N	482.631	4.305	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2O)CC1	9595753	AFYCHUCIXNGLEE-MRXNPFEDSA-N	466.607	4.272	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1	9665757	JHVRSTPHJUYWEP-OAQYLSRUSA-N	488.411	4.495	30	40	JIEB	
COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1	9980990	JRQQPBPIPRPAFU-HXUWFJFHSA-N	477.542	4.065	30	40	JIEB	
COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(OC)c(OC)c1OC	12660944	PTTZFNRFFNBMBJ-AJWCOZILSA-N	493.532	4.273	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC	14133057	QEIXVRAZMCPULB-LFIBNONCSA-N	485.334	4.387	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(Br)cc3)c2c1	15920412	KXQYWGSNUJLVOD-OAQYLSRUSA-N	469.335	4.466	30	40	JIEB	
CC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)C)cc1	15978729	YUKNJXMUHTYIDY-XMVGPFMNSA-N	468.535	4.414	30	40	JIEB	
C=C(C)CN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3	21180354	MUHCPRGWBNPFCU-INIZCTEOSA-N	461.653	4.033	30	40	JIEB	
N#Cc1c(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(Cl)c2)sc2c1CCC2	32957828	BZKGQKDGDIJIBY-UHFFFAOYSA-N	475.979	4.184	30	40	JIEB	
Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(C(=O)O)cc2)cc1C	44858922	DLWAHRKMLJRQEE-QHCPKHFHSA-N	456.502	4.472	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)nc1C	102718429	BAORURHCFFVENR-GHNGSUTGSA-N	482.489	4.012	30	40	JIEB	
CCOc1ccc(/C=N\NC(=S)N/N=C\c2ccc(OCC)c(OCC)c2)cc1OCC	104376309	RGIDQQLKYLTRQW-URXAUHHJSA-N	458.584	4.114	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O	252679478	NAEFEKWELWZJIA-ZWAQGHJCSA-N	485.621	4.286	30	40	JIEB	
COc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1	408637184	GSHSZVMYGBLAAT-UHFFFAOYSA-N	456.549	4.200	30	40	JIEB	
CCN(CC)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409379135	USGHPDIACJWVHE-PCLIKHOPSA-N	474.399	4.284	30	40	JIEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCCCCCC)cc4)nn3c2=O)c2ccccc21	3650860	QKGKAHUGIPAUCU-FCQUAONHSA-N	486.597	4.228	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)nc1C	8996208	CJWDFMWZBDEHDY-QGZVFWFLSA-N	452.463	4.160	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1	9419394	JAKFCQQAHKLBEN-JJFYIABZSA-N	456.447	4.227	30	40	JIEB	
CCn1cc(/C=C2/Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)c2cc(OC)ccc21	9421047	WJNHGCASPFCPPX-YDZHTSKRSA-N	462.502	4.425	30	40	JIEB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ccc(C#N)cc4F)nnc23)c1	10621758	REXUAZQLVWBIGL-UHFFFAOYSA-N	457.490	4.345	30	40	JIEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCN(c2ccccc2)CC1	12421199	BWVYQJPNFWOWHD-UHFFFAOYSA-N	491.617	4.105	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)CC1	12548066	YPRLRXYPHOPQHU-UHFFFAOYSA-N	485.569	4.141	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(OC)ccc2ccccc12	12621872	UQSUESPNNNFGRL-HZHRSRAPSA-N	456.524	4.233	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCC)cc2)cc1	20263602	WGMNEMJMOBNOCR-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)cc1	20332109	JMSHXJAELMORME-DEOSSOPVSA-N	464.562	4.076	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nnc1-c1ccoc1C	23043138	QKVJIWOGZWVWAO-GOSISDBHSA-N	480.594	4.232	30	40	JIEB	
C=CCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2cc3c(cc2c1=O)OCO3	33279717	OIBVJWXDOZLFLO-UHFFFAOYSA-N	499.346	4.416	30	40	JIEB	
CCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccc(Cl)cc3)C2=O)cc1	100496342	YKVAONSOELLEEP-CPUXBYDOSA-N	458.971	4.442	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1	102893932	HBBCAIOEWJQLRB-NXLSWJSLSA-N	457.482	4.088	30	40	JIEB	
COCCC/N=C1\S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1ccc(OC)cc1	102982791	AMZOPTNLWOFHNC-GLUAXBPBSA-N	482.606	4.011	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC	408568719	ILDBIDZBDPSFIW-HXUWFJFHSA-N	458.927	4.360	30	40	JIEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C1=O	409130794	NJGPDJUAILOMRM-ODLFYWEKSA-N	486.391	4.086	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O	409142002	KSFWAVNGSSUSGP-WOJGMQOQSA-N	457.870	4.305	30	40	JIEB	
COC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl	409299034	YHTXCCAGVZMJFA-UHFFFAOYSA-N	492.757	4.370	30	40	JIEB	
Cc1cc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)ccc1I	409356626	GRGSMPBMVIVWRJ-UHFFFAOYSA-N	498.324	4.305	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(F)cc1	409361564	TUCRLPRPWGADHL-UHFFFAOYSA-N	468.828	4.264	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3c[nH]c4ccc(O)cc34)C[C@H]1C)C2=O	604404658	INHSATKQGZQLMQ-SRGMZFCMSA-N	496.947	4.183	30	40	JIEB	biogenic
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	1829060	AAAXHTMETUIVEZ-ZPKJPUMHSA-N	455.536	4.184	30	40	JIEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O	2632078	FIUBZPNEJDQCEM-XZVVGHKBSA-N	470.388	4.257	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	2740062	GYVCKQZDDDXQMS-HXUWFJFHSA-N	464.356	4.387	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc(Br)c1O	3299183	XOPVDPCCSJNMGI-AUEPDCJTSA-N	484.262	4.245	30	40	JIEB	
C=CCn1c(C)cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1C	3443321	WKGQHEDRHJCXNA-UHFFFAOYSA-N	486.634	4.043	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc2ccccc2o1	8895808	HGRYIBRFXBFQFU-QHCPKHFHSA-N	480.948	4.387	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl	9122113	XEFAJPYWBSJKOR-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5ccncc5)c4ncn3n2)cc1	9306822	BIXVNCWIGRJPQP-LQNQUEJISA-N	455.522	4.089	30	40	JIEB	
Cc1csc(SCc2c(C(=O)NCCCc3[nH]nc(N)c3C#N)oc3ccccc23)n1	9378339	SDWZGMPSAMVJET-UHFFFAOYSA-N	452.565	4.030	30	40	JIEB	
COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1	12421247	DSNZDMCKGHUVOE-UHFFFAOYSA-N	452.536	4.386	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	17162434	DJZVJVBYNNOLRQ-XMMPIXPASA-N	474.513	4.194	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(F)cc3)oc12	20219192	OYDPWFDRSUQYOM-NRFANRHFSA-N	452.482	4.111	30	40	JIEB	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1	33011580	BJXWZUJNDFEYAO-UHFFFAOYSA-N	484.512	4.356	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1cccc(C)c1	59139989	VKKCBQGAEPCWFV-UHFFFAOYSA-N	464.587	4.300	30	40	JIEB	
COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2C)c2ccccc2C1=O	100822258	IRTXPKCYQRNATD-SLMZUGIISA-N	474.538	4.460	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F	408594940	DMIMWTVWXBQHKF-HNNXBMFYSA-N	471.533	4.273	30	40	JIEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12	2253551	YYPPNOCDHKFVLS-LGJNPRDNSA-N	465.355	4.341	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccccc1F	4767565	KBIQBJRBQVMMRJ-YCASGBEESA-N	463.505	4.182	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9354309	AAJFOCOTDMVLBZ-FYSMJZIKSA-N	481.545	4.032	30	40	JIEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556933	YTQGGGNUOYKTIY-SANMLTNESA-N	482.964	4.256	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16734271	CUDVOPSVGNKLLP-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1	36612386	ATUKQLWNKUPALA-NRFANRHFSA-N	496.361	4.500	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102500363	IYKKUVSQCIGEEP-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1C	102508876	VWEHFOXYWANEJV-NXLSWJSLSA-N	483.561	4.346	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C	102699252	DRRHAGNZHMYLKO-WOOAAIBNSA-N	462.527	4.481	30	40	JIEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(Cl)c1	102736363	PWEBUZBFEMOVOT-HVESIFNPSA-N	459.886	4.274	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1	102867604	HHJFNABUEYLBKK-ZHHPLPSFSA-N	451.567	4.024	30	40	JIEB	
CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118918735	YRFRIBDYZIIIDT-ZDNLTBNJSA-N	480.692	4.232	30	40	JIEB	
CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118922862	DZSFTVFZQVZQIU-NSCITRQNSA-N	454.607	4.142	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3F)nc(N3CCCC[C@H]3C)[nH]2)ccc1O	408976892	UQNDLEVTLLOIFV-KSXCTLEASA-N	465.533	4.105	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OC	409176990	ACJKGCWRHHKNJT-KGENOOAVSA-N	452.532	4.497	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	409353007	ZVIJMVLQCIIYSH-OAQYLSRUSA-N	455.628	4.051	30	40	JIEB	
CN(CCOc1ccccc1)C(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1	585294719	UONBYESNGNBZPZ-LJQANCHMSA-N	476.606	4.136	30	40	JIEB	
N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1	3011261	ZBJSKEAJGYVCHY-HNAYVOBHSA-N	455.396	4.396	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C	8997041	XNTOQMYAUOKUSK-GOSISDBHSA-N	464.499	4.030	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9420024	YSKXAYGOABZNDQ-VTYIWZSASA-N	464.653	4.437	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	13571225	NOTWNRINUAPJNR-HSZRJFAPSA-N	476.485	4.348	30	40	JIEB	
Cc1ccc(O)c(/C(CSc2nnnn2-c2ccccc2)=N/Nc2ccc([N+](=O)[O-])cc2)c1	16284612	FMDCHPPFLHSTAM-HIXSDJFHSA-N	461.507	4.193	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1	17113600	BZFFGUKGGAYAEM-QGZVFWFLSA-N	453.564	4.258	30	40	JIEB	
C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3C)cc21	19820243	YGHOMHQAEQPNQU-UHFFFAOYSA-N	495.557	4.308	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)cc1	20290354	UQFNYTGYILMIJY-XDHUDOTRSA-N	464.562	4.026	30	40	JIEB	
CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	23451090	QGEBVXDCWDGJSN-UHFFFAOYSA-N	490.633	4.003	30	40	JIEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccccc4C)nn3c2=O)c2ccccc21	100903022	RSXFAPFFEROIII-DQRAZIAOSA-N	458.587	4.361	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C	102722899	PSDGCVDFHJKLAE-LFVOPCPISA-N	496.516	4.402	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C)cc1	102856792	UFMBAELWNSFPGX-ZZIWUOEGSA-N	460.578	4.105	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)s1	223280554	QOMQLXHPAHHEEI-UHFFFAOYSA-N	487.843	4.181	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O	409305379	MVWHBKJEXJVUBK-UHFFFAOYSA-N	460.328	4.062	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F	2397869	RXIMIMSZGZOIPG-JOCHJYFZSA-N	464.415	4.135	30	40	JIEB	
CCN/C(=N\c1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	8396203	ULWBIJVWGDLJFS-INIZCTEOSA-N	450.333	4.251	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC	8902305	VBFVWFVDOMNTLA-NXLSWJSLSA-N	480.605	4.375	30	40	JIEB	
N#CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)cc1	9124811	DWZYEQOPRRTOIQ-GOSISDBHSA-N	494.642	4.313	30	40	JIEB	
C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCc2ccccc2C1	9263043	WKLYNIQKCLZPBA-UHFFFAOYSA-N	496.036	4.284	30	40	JIEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	9353173	PGOBQKKQYBFBRY-QFIPXVFZSA-N	454.578	4.012	30	40	JIEB	
COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(N3CCCC3=O)cc2)C1=O	9846290	ZSNYUXSESWXNHU-FXDVSAFYSA-N	487.940	4.426	30	40	JIEB	
CCCc1c(C#N)c(N)nc(SCCCN2CCN(c3cccc(Cl)c3)CC2)c1C#N	9968630	PGBXHVMSJFDGEU-UHFFFAOYSA-N	455.031	4.317	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccn3)c2c1	15920431	UHLGKESLVFRSNV-DEOSSOPVSA-N	453.498	4.393	30	40	JIEB	
N=C(N/N=C/c1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	18011179	RQRDTCGLOHRVNT-GTQIFZCBSA-N	465.760	4.026	30	40	JIEB	
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2cccs2)c1	20159704	XHMWXIXEPLTVBA-LPYMAVHISA-N	478.393	4.465	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	20229707	ASYXAAZEMUFASA-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	102506391	GGNPKZIYICYITR-LFVOPCPISA-N	478.457	4.441	30	40	JIEB	
O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102526249	ICNALZIQNAQGPY-MRJHHRETSA-N	459.414	4.125	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	102601334	SUEUJNKHZZLZEL-SBXHHDGASA-N	483.561	4.197	30	40	JIEB	
COCC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC	102959847	SXSNELQIBXQNHQ-REULJLIVSA-N	493.532	4.273	30	40	JIEB	
C/C(CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104183143	IMOFTFATXDBNJA-UHWBUFEVSA-N	474.390	4.375	30	40	JIEB	
CC(C)c1c(C#N)c(N)nc2sc(C(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)c(N)c12	215748733	LEIJTMVKZOGOLM-UHFFFAOYSA-N	478.578	4.309	30	40	JIEB	
CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408617686	BDJXFIPVAKSIPX-UDXLVXBTSA-N	465.505	4.002	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)cc(OC)c3O)S2)cc1	408762175	DDLLAQGUXFBGFV-SXGWCWSVSA-N	480.327	4.459	30	40	JIEB	
C#CCOc1c(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)cc(Br)cc1OC	408811040	KHZCBRPTMBBKHM-YVLHZVERSA-N	487.331	4.060	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)NC1=S	408902373	HZRVHGOAOAYFMB-CXUHLZMHSA-N	477.369	4.394	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O	409142532	AHSDAANGSUXIOU-VCHYOVAHSA-N	457.324	4.424	30	40	JIEB	
C=CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1	409367032	AYVBVEFTLWDTFQ-UHFFFAOYSA-N	492.222	4.249	30	40	JIEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2Nc2sc3c(c2C#N)CCCC3)CC1	2313333	VNSVKNQKBRPYDV-UHFFFAOYSA-N	462.579	4.464	30	40	JIEB	
COc1ccc(/C=N/N2CCCC[C@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1O	6134859	FRQTYPBKWNTUID-WNFNFYEPSA-N	455.555	4.271	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	8396261	PTLOSJNIEVRTKT-SILNSSARSA-N	450.560	4.394	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9329090	MTUYQPRQDVYUNO-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1	9863075	YDXCHQVNSRMZCS-HSZRJFAPSA-N	474.609	4.029	30	40	JIEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC	12389787	KUIWHPZPQHMFLA-YEJXKQKISA-N	466.469	4.214	30	40	JIEB	
O=C1N/C(=N\N=C2\S[C@@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)CS1	16779528	VRWKFAKEXHDRDD-KYVIQDPYSA-N	482.587	4.001	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=N)N3N=C(Cc4ccc(OC)c(OC)c4)SC3=NC2=O)cc1OC	34782973	YOPUOVJGETZOEJ-NPHXDMLASA-N	492.557	4.139	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102498927	BMFNKZPNUIHHNC-AYWGPLOBSA-N	487.512	4.159	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1	102865851	ZRTSSALQRNOJPI-YDJIHCHBSA-N	465.303	4.479	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	102896106	BQFGPGVIETZJNH-HOGKFDNTSA-N	464.474	4.112	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1	104089521	RCFNIHZKGVUJHH-HOGKFDNTSA-N	460.442	4.238	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1cccs1	104204220	WFFXPYVREHULGH-LFVOPCPISA-N	481.401	4.199	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1OC	108916750	LTKCRZICXASGRJ-JAIQZWGSSA-N	486.933	4.044	30	40	JIEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cn2)c(C#N)c1-c1ccsc1	215706301	NQRBZJJGILWRRX-UHFFFAOYSA-N	460.466	4.280	30	40	JIEB	
C/C(=C/C(=O)C(F)(F)F)OC(O/C(C)=C\C(=O)C(F)(F)F)O/C(C)=C/C(=O)C(F)(F)F	299888802	YGSYSOLCGWJNAS-BIGDGQPFSA-N	472.256	4.425	30	40	JIEB	
C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC	408576537	XPIBOFRGBRCNMV-LJQANCHMSA-N	458.927	4.360	30	40	JIEB	
N#Cc1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)sc2ccccc12	408744138	YWYHRLXTXJUAIU-GQLBNTDBSA-N	483.372	4.302	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)ccc1O	408752561	JYYSOGRMLDDAQR-MHWRWJLKSA-N	466.300	4.287	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1	409366954	YGQYCCSJLXXFDI-UHFFFAOYSA-N	480.864	4.134	30	40	JIEB	
Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	585090185	FRCWTVPUNNXLAC-YSGMCNOKSA-N	485.245	4.316	30	40	JIEB	
CN1C(=O)/C(=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c2cc(Br)ccc21	1583024	SBGOJHWPAGOLFA-QOMWVZHYSA-N	459.303	4.055	30	40	JIEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1F	2641467	UFJZNTIDMORIBQ-UHFFFAOYSA-N	477.905	4.475	30	40	JIEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	3428623	GIQHRQFWGWOCNW-ZDUSSCGKSA-N	478.540	4.451	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C(F)(F)F)cc1	4762712	QHGWFFABMVHAFZ-LLSQANQASA-N	465.468	4.270	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(F)c2)nc1C	9007913	GLUPNUZBDUBGSS-LJQANCHMSA-N	496.516	4.477	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9308736	KYRLKHSFHOXOOF-CRICUBBOSA-N	469.541	4.250	30	40	JIEB	
O=C(O)c1cccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Br)c1	9763445	OWDYBVDJDBPEIX-FOKLQQMPSA-N	471.267	4.476	30	40	JIEB	
CC(C)[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	12880584	LVVRSDDTONALDH-JYIYSKRVSA-N	474.642	4.298	30	40	JIEB	
COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1	13055969	DPCLZFHBOCVNMW-UHFFFAOYSA-N	489.553	4.402	30	40	JIEB	
O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1cccc(S(=O)(=O)NCc2ccccc2)c1	15906458	KKFOBYZJVLAHFF-URGPHPNLSA-N	482.565	4.050	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccco2)cc1	101288356	HLHQSQKMAOTZRQ-LFVOPCPISA-N	494.525	4.412	30	40	JIEB	
CC[C@H]1CS/C(=N/c2ccc(C)cc2C)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O	102874426	KADDIJDHWBARQI-CYFYVOLQSA-N	456.612	4.290	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408808089	DTWJMFWMTOERCW-LFIBNONCSA-N	461.699	4.334	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1O	409215908	CAVOQRVHSLCHEG-HBVQVORYSA-N	474.364	4.485	30	40	JIEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409359667	NIZIEHVOUCHETJ-UHFFFAOYSA-N	496.589	4.348	30	40	JIEB	
Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)cc1C	1277317	IWBPIIQFXDCJOZ-XODNFHPESA-N	466.501	4.329	30	40	JIEB	
Fc1ccc(NC(=S)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(F)c1	3264644	CHRSZORFRMHXSZ-ZMOGYAJESA-N	459.547	4.245	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccs1	3639492	FHDYFCJHQSUNMS-GYCJOSAFSA-N	453.560	4.308	30	40	JIEB	
C=C(C)Cc1c(OCC(=O)NC[C@H]2CCCO2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764725	QPGMBUYWLQNUCM-GOSISDBHSA-N	481.552	4.385	30	40	JIEB	biogenic
CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OCC)c1	8872274	KVNACUFQHFUSRD-XIEYBQDHSA-N	453.591	4.096	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Br)c3)oc12	8921853	UTBSHOHXOILPIW-YDJIHCHBSA-N	499.361	4.187	30	40	JIEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9065575	GDVGMNXWRMWGAV-JOCHJYFZSA-N	474.584	4.399	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	9339573	WARXGLMITFTTNE-AYWGPLOBSA-N	452.526	4.154	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1	9361244	DSBAWZKHROERNZ-XMMPIXPASA-N	458.514	4.275	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccnc2)nc1C	9556637	OOLSWMQDXRQVSB-GOSISDBHSA-N	459.483	4.046	30	40	JIEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N/NC1=NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1	15974245	OMJDLVFBFYYCEA-TZGGXPEESA-N	469.998	4.412	30	40	JIEB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCOCC1)C2	102924248	ZCAUOVGMFSRWCT-KPPAGMJSSA-N	476.678	4.349	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	102928196	JYKKIIZMCYLLQK-CJJGVWJISA-N	492.616	4.353	30	40	JIEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671296	NMIDOKNBFBWFPQ-QTEQDKRBSA-N	463.983	4.305	30	40	JIEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21	408848381	YKMOVPMATBEPEW-RVDMUPIBSA-N	454.338	4.413	30	40	JIEB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O	409071046	IDSPRZCMOJTOPR-UZPSYVQNSA-N	486.933	4.397	30	40	JIEB	
N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)o1	409357456	JFXHZBGGZWSWNN-YDZHTSKRSA-N	469.522	4.439	30	40	JIEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O	409402372	HMNFGYPMQRPEJE-QGZVFWFLSA-N	457.486	4.196	30	40	JIEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl	8740846	ZBNKPVZNSFIYQW-LCJITAHGSA-N	466.965	4.040	30	40	JIEB	
CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)CCCN1C(=O)c2ccccc2C1=O	8878276	JVLBZONXGOPNKK-BDLILHNCSA-N	451.548	4.113	30	40	JIEB	
C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3	12532855	QZAAXRXIOZUQNU-HNNXBMFYSA-N	489.688	4.311	30	40	JIEB	
C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC#Cc1ccccc1	14108887	XETLVWCHJHNCDJ-KRWDZBQOSA-N	459.596	4.441	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1	16805745	GDYBPRYVEBGVKF-XMMPIXPASA-N	473.529	4.125	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1Br	20569509	PAFKIEFUDMSJCT-LWLIDHTLSA-N	476.367	4.014	30	40	JIEB	
C=CCOc1ccccc1[C@H]1C(C(=O)Nc2cc(OC)c(Cl)cc2OC)=C(C)Nc2ncnn21	59238623	LQHBTKAWKHUUDS-QFIPXVFZSA-N	481.940	4.441	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)O	59248588	JVNHEUQBCVDPBM-MOSHPQCFSA-N	452.532	4.341	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OC(C)C	102706795	SAFCCBMWHWWPSG-AYWGPLOBSA-N	454.542	4.295	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	102868771	CTBFGPIINCLCLE-SBXHHDGASA-N	474.513	4.207	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	102876488	YOMQLMACKXOTOW-ZHHPLPSFSA-N	478.980	4.208	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1Cl	102927631	MLRVSQFIXPLXTQ-JBCNATCCSA-N	469.925	4.349	30	40	JIEB	
O=[N+]([O-])c1ccc(/C=N\Nc2nnc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1	104079262	UEFMURWQWOUWFY-NQGGHMMCSA-N	456.422	4.338	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)o1	408721824	ZTOOITBMCYEZGP-DHRITJCHSA-N	492.471	4.443	30	40	JIEB	
Cc1cc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])cc1C	408917849	BYMJJXJGPGIHAH-JRFXRKNHSA-N	466.493	4.135	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O	409055586	JJIVXAYWUHVEMS-XDHOZWIPSA-N	485.359	4.445	30	40	JIEB	
O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)cc2)nc1	409215849	FTJXAJLLGKKMBY-YUMHPJSZSA-N	497.519	4.179	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1	409278511	FHEXTFNOMZQIFQ-UHFFFAOYSA-N	451.118	4.072	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1	409402008	CQMWWTAAEHXYRP-YHDSQAASSA-N	494.931	4.157	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1[C@@H]1COc2ccccc2O1	8900198	MSFDWVLBHQHJOS-UGKGYDQZSA-N	462.575	4.263	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)c1	9178655	RPKNZZZTFGJAMT-NRFANRHFSA-N	496.361	4.323	30	40	JIEB	
C=CCN(C(=O)CSc1nnc(-c2ccc(OCC)cc2)n1N)c1nc(-c2ccccc2)cs1	9645530	JSJRVXJMCWUMMZ-UHFFFAOYSA-N	492.630	4.492	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCN(CC)CC2)nnc1-c1ccc(Cl)cc1Cl	12788612	KZPNAXWKYDWAOU-AWEZNQCLSA-N	454.427	4.083	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20267358	HTRNWUXWJXURCG-CJAUYULYSA-N	478.589	4.329	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	20561900	YVJBWDKODKUPBT-DQXHVOOISA-N	489.568	4.156	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	33732588	ZCBANYVKKBWWQY-CCMJGWDWSA-N	491.968	4.011	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3cccnc3)c2c1	35165385	XAFHUBOBLCKDIP-DEOSSOPVSA-N	498.495	4.301	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1	35877313	GDALDTMGNWGZOM-CCMJGWDWSA-N	496.000	4.388	30	40	JIEB	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)C1	100004981	UOVCCQGNGCXMOX-FQEVSTJZSA-N	457.479	4.183	30	40	JIEB	
CC(C)C[C@H](NC(=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(=O)O	118918941	ZPRGIUGLNRKULE-ICFLPGCMSA-N	474.642	4.298	30	40	JIEB	
C#CCOC(=O)c1cc(I)c(OCc2ccccc2F)c(OCC)c1	216834614	GKODSGDUYUXATM-UHFFFAOYSA-N	454.235	4.198	30	40	JIEB	
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nn2c1C	257321752	WDCHUYOKCPHLKY-UHFFFAOYSA-N	494.039	4.183	30	40	JIEB	
O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc([N+](=O)[O-])cc1	408753431	PRFHCMYCSKRYDP-NTEUORMPSA-N	451.245	4.091	30	40	JIEB	
Cc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(N)=O	1531138482	AFCHSBYEJVJDEV-PPDIBHTLSA-N	494.393	4.087	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	9186805	MUWSAHYPLPZUIT-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1	9419425	NFNNSQXLDYERFH-QRVIBDJDSA-N	468.483	4.096	30	40	JIEB	
COc1ccc2ccccc2c1/C=N/n1c(-c2ccc(O)c(C(N)=O)c2)cs/c1=N\C1CC1	13095927	ACDCAVCOCGHJOC-UZDSLJDTSA-N	458.543	4.128	30	40	JIEB	
COc1ccccc1/N=N/c1ccc(NC(=O)CO/N=C(\N)CC(=O)NC2CCCCC2)cc1C	13134201	LYBOEZNYGHAZGO-QVIHXGFCSA-N	480.569	4.485	30	40	JIEB	
Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c1	13893386	BIRLWNNVDISWLP-BWORXHKJSA-N	479.343	4.190	30	40	JIEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2ccccn2)NCCc2c[nH]c3ccc(F)cc23)n1	18077349	PFHTXUGDCWBFOY-UHFFFAOYSA-N	477.569	4.028	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20263732	BJNDNLFEZOTAQR-QFIPXVFZSA-N	472.607	4.466	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(O)c(OC)c1	20267311	OWUPIUQXOPPHPX-CRICUBBOSA-N	494.588	4.034	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cc(OC)ccc1OC	20569573	JVBYNLMAIJIRMF-PPYUERFYSA-N	497.588	4.193	30	40	JIEB	
Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)n(C2CCCCC2)c1C	22216307	GPBXGMLBARCZJS-UHFFFAOYSA-N	489.667	4.207	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@H]2c2ccc(Cl)cc2Cl)cc1	66088847	AULSOEGOGIRTGA-IBGZPJMESA-N	466.317	4.199	30	40	JIEB	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)cc1	103722630	VJEWHEGSGNEICD-DVCONVQISA-N	462.369	4.438	30	40	JIEB	
C/C(CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104183146	IMOFTFATXDBNJA-YZLQMOBTSA-N	474.390	4.375	30	40	JIEB	
C[C@H]1CCc2nc(SCC(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)c(C#N)cc2C1	215747548	TUUADSBHBDTUJD-KRWDZBQOSA-N	464.591	4.410	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(NC(C)=O)c1	408639141	VKDZWISSIDKMHF-UHFFFAOYSA-N	480.619	4.466	30	40	JIEB	
COC(=O)Cn1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	409403563	MSGALXADXGZJMV-UHFFFAOYSA-N	450.498	4.382	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C	524735138	YSRXBKMYGKXEKN-KRWDZBQOSA-N	453.495	4.139	30	40	JIEB	
S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NC1CCCCC1	3318875	LGELJHNNFLIPGW-WGOQTCKBSA-N	461.591	4.441	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	4082493	QXDSGWWXPSDNGZ-FOKLQQMPSA-N	476.898	4.174	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc1O	9613283	MUQYBRLQNYGASX-WSDLNYQXSA-N	476.898	4.209	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccn2)c1	15920316	ZTEPORQGJLBFJU-VWLOTQADSA-N	483.524	4.401	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccc(Cl)cc1	27368791	DLIKOVBVSCIDEI-UHFFFAOYSA-N	498.052	4.025	30	40	JIEB	
CO/N=C(\C)[C@]12ON=C(C(=O)OC)[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118913452	HMAGMEFQRZUDPW-IBCOXBSQSA-N	486.609	4.427	30	40	JIEB	
CCOC(=O)C[C@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918703	BSEFGIOFPADDGU-JXMZOLMBSA-N	460.611	4.333	30	40	JIEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	408764040	IBSLWNUCNMTJFX-MOSHPQCFSA-N	481.511	4.254	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	408783618	PGGYGUYIAWWHOI-OQLLNIDSSA-N	491.725	4.342	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1	409279254	HZRCVDJDEKFLPT-UHFFFAOYSA-N	489.326	4.308	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(C)c1	409362449	VJIAPTTVUOWJRR-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2727279	AEVPSSRYMXFQQP-KSFYIVLOSA-N	468.531	4.208	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	6240087	BPTAKIUITIAHRS-VWLOTQADSA-N	489.524	4.239	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br	9259368	WVVZHKBVANUJLX-GDNBJRDFSA-N	477.767	4.499	30	40	JIEB	
N#CCSc1ccccc1NC(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1	9963369	CXIMHSZJEZQTOV-UHFFFAOYSA-N	477.637	4.172	30	40	JIEB	
N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1	11614599	CTGHFIJGHUXBGO-UHFFFAOYSA-N	465.513	4.018	30	40	JIEB	
CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1=O	13114612	KVHLEJCFMLSKCM-NVXWUHKLSA-N	453.926	4.260	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)c1	20263904	UHTCMABPHIAULW-QHCPKHFHSA-N	452.526	4.311	30	40	JIEB	
Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)N(CCC#N)c1ccccc1F	28476084	LQYYPYYAQJEOQE-UHFFFAOYSA-N	455.467	4.145	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	40978246	RGXUTWWQISILTK-UHFFFAOYSA-N	454.552	4.100	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1	102482303	KAUAQLXVMQCLLE-HOGKFDNTSA-N	464.905	4.374	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1	408630954	YKPJSUMVDZYCPO-UHFFFAOYSA-N	496.585	4.411	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702408	BYZJYDWDJNIAEO-QHCPKHFHSA-N	469.534	4.193	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409341647	DRVZOWFTGRLMMR-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(CC)cc2Br)cc1	1004100	OYRNZPCZPMPAHN-UHFFFAOYSA-N	493.423	4.392	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1	2624371	DXBAYNWKDKZNDX-UHFFFAOYSA-N	472.368	4.282	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC	8383889	MJQVXTXAQIIEPY-FYSMJZIKSA-N	481.545	4.032	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CSc1n[nH]c(N)n1)[C@H]2c1cccs1	9483704	SZGGKGYDCOVQJG-FQEVSTJZSA-N	480.619	4.384	30	40	JIEB	
COc1cc(Br)c(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc1OC	12633028	YFUHXLRJMZQKRN-GQCTYLIASA-N	450.304	4.338	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(C)o1	13568461	IMJFSCMVBFVUPZ-BCHFMIIMSA-N	464.562	4.205	30	40	JIEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20190952	CEHHGDDTATWNAM-DEOSSOPVSA-N	480.580	4.424	30	40	JIEB	
C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	32900386	YSDVYWWOHWMSHF-QGZVFWFLSA-N	464.509	4.050	30	40	JIEB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1	44802781	CXGGSIZIRGRUBF-UHFFFAOYSA-N	463.559	4.212	30	40	JIEB	
COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C1=O	100274979	BUPZBRMKOPNMJO-IWIPYMOSSA-N	486.524	4.160	30	40	JIEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C(C(=O)OCCCCCCC)=C(N)O2	102413907	XSSZFYSPRCRLNZ-QGZVFWFLSA-N	455.580	4.256	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102506920	STUCLNZQANABFV-WZLGSTDNSA-N	463.530	4.033	30	40	JIEB	
CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C#N)cc3)C2=O)cc1	102761478	NTZYRNMWDDLBAP-CCDWMCETSA-N	453.498	4.398	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102926443	HNYWLJWDLIFQRK-AYWGPLOBSA-N	463.509	4.323	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(SC)cc1	103013019	UTYNTKQEIVSPJB-ZLGUVYLKSA-N	483.611	4.404	30	40	JIEB	
N#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)c2ccccc12	226362898	JZRYPSSXLWGRJC-UHFFFAOYSA-N	451.486	4.436	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1	408702475	FIBNHEMJYXOHBU-BVYAJCBJSA-N	465.546	4.497	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc2c(cc1Cl)OCO2	409144445	JVRWBFQWMNOPRJ-ZTKJSYHASA-N	456.885	4.295	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC	409248821	REZWRTOIHPDLKV-XDHOZWIPSA-N	469.335	4.261	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1	409363012	SSCRGNVTRBNHKW-UHFFFAOYSA-N	480.318	4.334	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(N)=O	1531225115	RSVKGFBYFJJSAK-LPUHGPTISA-N	491.773	4.072	30	40	JIEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc6ccccc56)CO[C@H]34)n2)c1	5434072	AKLGRUHLLZISOF-BKKFENPESA-N	493.523	4.364	30	40	JIEB	biogenic,in-vitro
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc21	9171505	MYAAJRVLIRLNAK-UHFFFAOYSA-N	458.580	4.441	30	40	JIEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	14408318	XOBBLJZIFRXVKK-UUKODJQCSA-N	457.873	4.474	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(O)c2)cc1OC	15920271	ZZIBMUVJMMJURN-QFIPXVFZSA-N	465.527	4.292	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	20330889	SNKRJLGNIHWLNT-AVRWGWEMSA-N	478.589	4.329	30	40	JIEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc([N+](=O)[O-])c3ccccc23)c(C#N)c1-c1ccco1	20494777	VRTOWYPUJYKYIA-UHFFFAOYSA-N	470.470	4.459	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nnc1[C@H]1COc2ccccc2O1	23592257	ACVOWDSMHKXPNH-QVKFZJNVSA-N	482.562	4.113	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(N(C)C)cc2)cc1Cl	27988859	YXXGBLBFUUNWDQ-OAQYLSRUSA-N	458.942	4.029	30	40	JIEB	
C[C@H]1Oc2ccc(C(=O)CSc3nc(O)c(C#N)c(-c4ccc(Cl)cc4)n3)cc2NC1=O	28616573	KGOPTAJBRYUEOO-LLVKDONJSA-N	466.906	4.069	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)c1	32507608	YRRQMTHMIMVKSD-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc(OCC)c1OC	59104617	ICNILNZKZMXIOE-LICLKQGHSA-N	450.447	4.058	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C	102695568	VXSIXKSSMFUALI-UYTDBDHRSA-N	472.519	4.455	30	40	JIEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102884164	ACILNBSEBBBYTA-HOGKFDNTSA-N	462.889	4.128	30	40	JIEB	
Cc1cccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)c1C	408849513	WMJOOPYTWBZTFS-BOPFTXTBSA-N	462.369	4.387	30	40	JIEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1	409215345	ZJQKZGGUNOVUOO-CFRMEGHHSA-N	477.433	4.053	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C	409352517	ZJXMIKZONQLXNW-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
O=C(O)c1ccc(COc2ccc3ccccc3c2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409408022	ONZIEDSUQZKQAQ-OTLGMJNYSA-N	466.493	4.258	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1	648548	OOFFREDBQXTZBD-LJQANCHMSA-N	474.307	4.085	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1	872725	MMSLPDOQAGBQDY-HFJWLAOPSA-N	493.556	4.343	30	40	JIEB	
COc1ccc(CCNC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1OC	1637480	VZKOLKSYDFQPCW-UHFFFAOYSA-N	474.582	4.360	30	40	JIEB	
O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21	2087925	OTGBYQNTYGUXTG-YPKPFQOOSA-N	479.153	4.426	30	40	JIEB	
C[C@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c(C#N)c2C1	2483731	KYAPQDAXDZQHOT-YGHIBTNWSA-N	457.555	4.308	30	40	JIEB	
COc1ccccc1OCCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1OC	2850121	ZAWXFSFSKWXKBQ-KOEQRZSOSA-N	451.548	4.482	30	40	JIEB	
C=CCn1c(SCC(=O)c2cc(OC)c(OC)c(OC)c2)nc2sc(CC)cc2c1=O	3260766	YJHLHEDXVJOMHX-UHFFFAOYSA-N	460.577	4.207	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccsc1	8415635	KHKSIGUVZJUDSD-PMOQBDJRSA-N	495.597	4.471	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)cc2)c1	8742456	SHVNPDLHNQUHPJ-SANMLTNESA-N	486.568	4.420	30	40	JIEB	
CCCCCCC(=O)OCC(=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	8789839	NKPJKKKVDRKVPY-SLPNHVECSA-N	472.622	4.079	30	40	JIEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	9123488	JRASCPMAWGGAIP-DEOSSOPVSA-N	475.545	4.267	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	9192898	CLOPXQPNQFHMJB-DEOSSOPVSA-N	483.561	4.353	30	40	JIEB	
COc1ccc(N(CCOc2ccc(C#N)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	9914095	AIMNYSXUSKTFBQ-UHFFFAOYSA-N	487.921	4.403	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccccc3Br)nc12	12552738	DHCSGCWNAVAOMU-UHFFFAOYSA-N	470.396	4.218	30	40	JIEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1	13136914	KHXYGMHITFMSSB-UQQQWYQISA-N	476.541	4.466	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	15952844	SEDIYFLCPNQLEM-SWDVRCMSSA-N	463.530	4.166	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1	20133026	SAQQPOHVEIJYJD-HXUWFJFHSA-N	469.335	4.335	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	20461151	MPRDDHIQLCIVIY-RUZDIDTESA-N	496.604	4.411	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	33732589	ZCBANYVKKBWWQY-OACQNMCBSA-N	491.968	4.011	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1	102650361	GQXIFEUKAWMIGY-MOBKVPTQSA-N	464.905	4.374	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1	102884298	DGJHWZNPSABGEI-NHFXJNLRSA-N	450.516	4.403	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)cc1	102929659	ILTNHLFMNQKHNB-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
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(Cl)c(O)c(OC)c1	169693362	JKOJYISGDMYYBG-DXFKNONWSA-N	491.968	4.009	30	40	JIEB	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)O	409055069	ICRZBWDQPFFYGI-UHFFFAOYSA-N	481.545	4.164	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)CCC)=C(C(=O)OCC)C1=O	409091767	UIOLIWYUPOIULB-VBKFSLOCSA-N	480.380	4.362	30	40	JIEB	
Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(C(N)=O)cc1	409167457	LTTXUJDOHSEBPT-WSDLNYQXSA-N	456.527	4.301	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl	409354667	AXIUSDOCDXHRAH-UHFFFAOYSA-N	476.389	4.432	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	409359920	OHEXDKQOBMZDFA-UHFFFAOYSA-N	463.607	4.359	30	40	JIEB	
COCc1c(Br)c(C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1C#N	409370780	DLKUBJBWRHQENX-UHFFFAOYSA-N	492.679	4.248	30	40	JIEB	
COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1	887865	BCKLVKGOLYEOPL-UHFFFAOYSA-N	499.552	4.235	30	40	JIEB	
COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COc1ccc(I)cc1	2791204	VHIOURYIYZAHPD-KEBDBYFISA-N	480.331	4.324	30	40	JIEB	
COC(=O)c1ccc(CSc2nsc(SCc3ccc(C(=O)OC)o3)c2C#N)o1	3666152	VPMJUCNKJPSOAK-UHFFFAOYSA-N	450.519	4.359	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1[C@@H]1COc2ccccc2O1	8725810	BQCCQFVSTFMWGP-KKSFZXQISA-N	465.579	4.162	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1N1CCOCC1	9206952	JTFFKARYTIYJGA-SFHVURJKSA-N	452.624	4.184	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	9350126	BCCQEEFMGDMHMV-IUKMQXEJSA-N	496.604	4.199	30	40	JIEB	
CCOc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1OCC	13071240	IZYMCVHJBWNREI-FYWRMAATSA-N	485.606	4.387	30	40	JIEB	
COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1	15518459	IANICJPZTJYEKL-HSZRJFAPSA-N	462.550	4.411	30	40	JIEB	
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1	24773394	VMKPTVYPRZVAMY-OAHLLOKOSA-N	467.620	4.380	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccco1	29547524	VNVKUTWRJKGIPG-UHFFFAOYSA-N	480.331	4.368	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639406	GMOGKHRJSFUZFG-NVWDTSRTSA-N	454.923	4.006	30	40	JIEB	
Cc1ccc(NC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)c(O)c1	32933179	UHZKDTIZKOHEHW-UHFFFAOYSA-N	456.527	4.279	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C	102799892	REBIGKZPLQUIFP-NHFXJNLRSA-N	492.553	4.490	30	40	JIEB	
CCOCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1F	102909171	MKFXMHGUQPAPCQ-JEOADQEBSA-N	492.504	4.260	30	40	JIEB	
O=C1COc2ccc(-c3cs/c(=N/c4ccc(F)cc4)n3/N=C/c3ccc(O)c(O)c3)cc2N1	102918890	OOOQVOOANKUCEW-NLEUHZHISA-N	476.489	4.212	30	40	JIEB	
CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccccc1	105647734	CSRRPSNOLININA-JXDROGBKSA-N	453.564	4.276	30	40	JIEB	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O	2060989560	RLQLKSBGJRKCRK-NCZBOVGVSA-N	458.595	4.135	30	40	JIEB	
COc1cccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1OCC(=O)O	15016382	XZEKCOIHFLUPFX-NVNXTCNLSA-N	452.410	4.069	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Br)cc2)cc1	16700829	ZSPBNCHHEVOOQL-HXUWFJFHSA-N	474.351	4.463	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3NC(=O)c3cccs3)CC2)cc1	23466488	UROXZIKKFBJTNV-UHFFFAOYSA-N	464.978	4.483	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506376	AYPMUFXZSMQHOI-TUBZRUKKSA-N	488.940	4.203	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973572	DAAZQDLJSVSWLL-HATACVMWSA-N	465.394	4.439	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)ccc1OCC(C)C	102175585	WZTSXZKSMULPOH-MOBKVPTQSA-N	456.608	4.465	30	40	JIEB	
CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1	102629418	BBEXRCQKKAGABX-SLMZUGIISA-N	463.490	4.154	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccs2)nc1C	102711578	NDNDIXCMQRNAEN-IDTYTIONSA-N	458.517	4.217	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	107980307	BUZGBMCRBKFAQJ-QGZVFWFLSA-N	495.605	4.093	30	40	JIEB	
CC1=C(C)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	118936368	HBFRBCZKKTVLPR-PSTUVJQNSA-N	454.607	4.381	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1Br	408805605	HFSNWKZTFYNQMD-LFIBNONCSA-N	455.308	4.297	30	40	JIEB	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)N(c2ccc(CC)cc2)C(=S)N1CC(=O)OC	409052227	GVFHJRSVBIXROJ-ZHZULCJRSA-N	468.962	4.062	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	409125861	AGMOBAGHGYRZFC-OAQYLSRUSA-N	464.905	4.255	30	40	JIEB	
N#Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CCC(=O)O)c1=O	1585095	AKJTWZYTVPZSDW-UHFFFAOYSA-N	486.311	4.164	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3	2387456	QTFIHUNVUKQRQO-UHFFFAOYSA-N	471.604	4.271	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	2754641	ZXQDVOCCGMNGNT-NRFANRHFSA-N	494.382	4.014	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c(C#N)c1C	2793671	ZLNKXUWFZHYTEJ-UHFFFAOYSA-N	493.305	4.420	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8743423	ZMXDJBJHVMGVMY-DEOSSOPVSA-N	474.513	4.362	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	8834175	QXNURSGIXJIYOY-WQAJEVKOSA-N	485.008	4.266	30	40	JIEB	
Cc1c(C#N)c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)n(Cc2ccco2)c1C	9495259	XBWDPQDYRIRJFK-UHFFFAOYSA-N	452.820	4.091	30	40	JIEB	
COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1	12420555	ZVBQIKHCYDSCCN-KALPRAJFSA-N	467.500	4.080	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2CC)cc1	12628170	UQGSLXOPTKDFKL-FGGSVNHKSA-N	459.955	4.497	30	40	JIEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(Br)cc1	13305286	FSPRXSYGSFYMSE-WGOQTCKBSA-N	458.408	4.451	30	40	JIEB	
C=CCn1c(-c2cccc(C)c2)nn(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=S	22799056	MTXVMVDAJJZDDS-UHFFFAOYSA-N	463.607	4.080	30	40	JIEB	
C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	24991126	UAHSIXKAGMIULK-IFMALSPDSA-N	496.658	4.455	30	40	JIEB	
CSc1ccc(/C=c2/s/c(=C(\C#N)C(=O)c3ccccc3)n(-c3ccc(C)cc3)c2=O)cc1	34707221	LSXCPIFBSARERO-SVOCCOSCSA-N	468.603	4.315	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102697334	AKWJMPDEYAZQPG-LFVOPCPISA-N	499.317	4.389	30	40	JIEB	
COc1ccc(Nc2nc(=NCc3ccco3)nc(N/N=C/c3cc(Cl)ccc3O)[nH]2)cc1	408974988	IGQOOILBKZBZJZ-BRJLIKDPSA-N	465.901	4.056	30	40	JIEB	
CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I	409108149	VRKVOUISRPIJBX-LIMNOBDPSA-N	493.223	4.093	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)OC)c2ccccc12	409289492	NBCRWHVEFYBSPU-AWEZNQCLSA-N	481.350	4.292	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	1528828528	VYNUMGFSKXBGOR-LTRXGSDFSA-N	462.933	4.315	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	726545	OGXSYZFQLQOMNB-HSZRJFAPSA-N	463.530	4.424	30	40	JIEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	1872581	JNDZLDZCWGGDJB-BTQGWNRHSA-N	481.354	4.045	30	40	JIEB	
O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(SC(F)F)cc1	3185364	XVOAQZXNNVJJMT-UHFFFAOYSA-O	494.490	4.459	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1	3598022	GKLNEJFAYDLWQK-UHFFFAOYSA-N	460.939	4.253	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	8996737	ZSGFGHQYVARSIF-DEOSSOPVSA-N	482.577	4.021	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9042158	KBQTYQPHACZSST-NXLSWJSLSA-N	496.991	4.049	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nnc12	9672478	YVUDJTQVPAXKPG-AWEZNQCLSA-N	490.614	4.019	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2nc3ccccc3s2)o1	9910229	ZBZWXOARHXHDGH-SFHVURJKSA-N	460.515	4.134	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(OC(F)F)cc3)c([N+](=O)[O-])c2)cc1	12533690	UGDOQFXMWLDTEJ-ZMOGYAJESA-N	492.460	4.452	30	40	JIEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn(CN(CCC)[C@H]2CCS(=O)(=O)C2)c1=S	12944300	IUCIVKKLWPZOIB-HNNXBMFYSA-N	475.467	4.430	30	40	JIEB	
Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccc(C(C)(C)C)cc1	22012110	GOKDMUYDKRMXFB-UHFFFAOYSA-N	450.524	4.290	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1OC	102717340	WGXXJEDJRYKHMI-YDJIHCHBSA-N	499.317	4.389	30	40	JIEB	
CCOC(=O)c1c(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3)C2=O)sc2c1CCCC2	113481219	IKISKGMKSCONQF-KRWDZBQOSA-N	482.587	4.118	30	40	JIEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C	409296679	UVNKOEMBFOYZGE-UHFFFAOYSA-N	475.299	4.054	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	409342864	HNGXMVYCOUENDJ-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
NC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl	1531384106	UZHCNPHFHQJVRE-KKMKTNMSSA-N	467.312	4.117	30	40	JIEB	
CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1	2251899	QWJXXVRQLZMHRT-VMCRYMNPSA-N	470.577	4.255	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1	2806191	RZROCUYZRCVMSS-VIZZQPHQSA-N	478.010	4.249	30	40	JIEB	
C[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C(=O)N(C)C1(C#N)CCCCC1	9219721	LQYIPSIOWCSEEJ-AWEZNQCLSA-N	459.344	4.069	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	9274135	FZGWVUZROJEWBI-QHCPKHFHSA-N	461.493	4.256	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1c(C)cc(C)cc1C	12654773	AOQFIJMGSUUHGW-UHFFFAOYSA-N	457.552	4.056	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3cccs3)CC2)c1	32722534	LCQCCOATLXYKTM-UHFFFAOYSA-N	481.643	4.087	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21	100874460	GUVLDDWEZDHDHD-QPLCGJKRSA-N	476.579	4.264	30	40	JIEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)s1	102741861	KSZHMOJBBPKEMX-GHNGSUTGSA-N	456.955	4.122	30	40	JIEB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCOCC1)C2	102924241	ZCAUOVGMFSRWCT-WMHAJFQYSA-N	476.678	4.349	30	40	JIEB	
C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@@H]1C)OCO3	255966732	CGWKMZYZZCWGCK-OLBUQVRLSA-N	482.529	4.285	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(Cl)c2)C1=O	408816779	KDNXDTFPFFJZKF-MHWRWJLKSA-N	489.778	4.254	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C(=O)O)cc2)NC1=O	408823211	NECHYHRNRKUMDP-BOPFTXTBSA-N	457.305	4.051	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C(=O)NC1=S	408901752	BTPAXVIURJRTFD-GZTJUZNOSA-N	471.376	4.149	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(N(C)C)cc1	409020578	QROVKGPAJOZZLC-BXJNMILLSA-N	469.563	4.237	30	40	JIEB	
CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409175105	PWBOYIPGDDDEMB-HNEFAFEWSA-N	465.575	4.182	30	40	JIEB	
C=CCOc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409290981	BKIMAFIFSCNCRX-UHFFFAOYSA-N	455.356	4.234	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1	409346000	MBEKPQZGPACPJX-UHFFFAOYSA-N	490.614	4.248	30	40	JIEB	
N#C[C@H](c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1	2393634	WBGRSFPQJDCVQY-XMMPIXPASA-N	487.560	4.134	30	40	JIEB	
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	9724833	BQLYWGVQPBHLTA-UHFFFAOYSA-N	491.638	4.138	30	40	JIEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(C)c([N+](=O)[O-])c4)C3=O)n2)cc1	12275688	WKQJDIUAGAXOAR-CLCOLTQESA-N	450.480	4.226	30	40	JIEB	
COc1ccccc1/C=N/Nc1nc(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs1	17206615	NACATMVSSLVVMP-GJPMGDBYSA-N	486.619	4.063	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C/C(=N\S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1	17885015	INUUTDUVAHXSEZ-MJPLYFDISA-N	464.568	4.229	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20057664	OKWPUKXXAQESMP-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C	102500345	ILHHIWOWBRBQMH-HVESIFNPSA-N	484.555	4.325	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1	102930975	SSGCIKDUEVUJFH-JZFJIDBXSA-N	454.592	4.225	30	40	JIEB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222798443	OYGJTKKZZZEZHW-UHFFFAOYSA-N	461.543	4.369	30	40	JIEB	
CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cccc1OC	409160500	QLRZAXTZHVOSLZ-DKCMOLDMSA-N	495.601	4.190	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC	409228650	CBNWVTRYSMMUCY-XDHOZWIPSA-N	469.335	4.261	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)cc1	409316347	YPFCMDSVUUZSOG-HUUCEWRRSA-N	486.366	4.495	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	409343988	FCRIIJXTGHKVGE-UHFFFAOYSA-N	475.496	4.144	30	40	JIEB	
COC(=O)C[C@H](CC(C)C)C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O	524731373	UYPWDNDWNCKTGW-VXMWWYGOSA-N	480.941	4.318	30	40	JIEB	biogenic
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NC(=O)c3ccco3)c2C#N)C1	2633613	XFGYRFJUHCKDQI-CQSZACIVSA-N	463.515	4.385	30	40	JIEB	
C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	6147690	WTQCPLOVFRDFNB-LNZAWAQUSA-N	471.629	4.466	30	40	JIEB	
COc1ccc(N(CC(=O)Nc2ccc(C#N)c(Cl)c2)S(=O)(=O)c2cccs2)cc1	12797760	JKIVBKORMXWMOL-UHFFFAOYSA-N	461.952	4.116	30	40	JIEB	
COc1cccc(/N=C(\O)CN2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)c1	13609830	NDAKUWBFTGRCSE-UHFFFAOYSA-N	457.534	4.121	30	40	JIEB	
CCOc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)nc2C#N)cc1	15227197	PPOUIZADNUDLRD-ADFUCPMPSA-N	456.549	4.069	30	40	JIEB	
CN(C)c1ncc([C+](c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)s1	16186643	FBPWZPVYAARPCZ-UHFFFAOYSA-N	475.685	4.024	30	40	JIEB	
CCCCc1ccc2[nH]cc(CC/N=C(/c3ccc(OC)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	16957100	ZLIDIMIXDACNHB-GNVQSUKOSA-N	488.588	4.218	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1	19535826	KHJCZJXKWUMBSM-SFHVURJKSA-N	465.331	4.458	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	19831277	RRQLUOMFXZGUEA-SFHVURJKSA-N	463.759	4.242	30	40	JIEB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	20015961	OAVIOQYJNKSSAI-UHFFFAOYSA-N	488.381	4.131	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20310538	JDSIJBYICUNEDR-DEOSSOPVSA-N	482.577	4.028	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN(CC)CC)c1	20310549	FAVHNSUDQCHTSU-DEOSSOPVSA-N	466.578	4.410	30	40	JIEB	
C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@](=O)CC(=O)Nc1ccc(Cl)cc1	35683082	LIJDEHBUJMUTBZ-LJAQVGFWSA-N	493.814	4.217	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2nn(-c3ccccc3)c3c2CCC3)n(Cc2ccco2)c1C	40024766	MEDUYRNGEKMBQT-UHFFFAOYSA-N	483.528	4.088	30	40	JIEB	
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2cccc([N+](=O)[O-])c2)C1	100156985	XPMYKQVTIJHPTE-UHFFFAOYSA-N	475.501	4.295	30	40	JIEB	
C#CCOc1cc(OC)ccc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O	408875076	CPDGURDCZCMWEI-UHFFFAOYSA-N	468.534	4.456	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(I)o1	409084046	PAECTVXYOWAPDL-WYTNAELNSA-N	494.288	4.110	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC	409089260	ZHWXHPDKFPUHAX-ATVHPVEESA-N	463.397	4.202	30	40	JIEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(C)(C)C	409359173	WJZJKFFZVSSWGY-UHFFFAOYSA-N	460.328	4.180	30	40	JIEB	
C#CCOc1cc(N(C)C)ccc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O	1531256487	CZVOJABHDDOWDP-WGOQTCKBSA-N	481.394	4.462	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(C)C(=S)N=C2O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	658746	VDNYMACGFLMYMO-XDHOZWIPSA-N	481.530	4.398	30	40	JIEB	
CN(C)/C=N/c1ccc(-n2nc(Br)c(Br)c2Br)cc1	2162935	ONJAZRXGWHQLFN-FRKPEAEDSA-N	450.960	4.381	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCc1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F	2403996	VIOILKUICRBNMN-HSZRJFAPSA-N	478.442	4.178	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4786976	LSHYOYLYXFGSJF-LVWPNOBMSA-N	455.551	4.040	30	40	JIEB	
COCCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1	8400560	BFPUBOYGWIIVNG-HFYOLELGSA-N	461.337	4.428	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	8439936	FMSBFEZBPRWTII-OAQYLSRUSA-N	458.426	4.384	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1[C@@H]1COc2ccccc2O1	8861286	RYFZZQYNCDJLBM-IBGZPJMESA-N	488.577	4.088	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	9993830	DWHNCPCYDFOGGC-RUZDIDTESA-N	496.579	4.224	30	40	JIEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCCO)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12	12864154	JLMUUZKBHLQEIY-OIBNQHEGSA-N	457.611	4.202	30	40	JIEB	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837051	XYTUNWBFOBQYPU-FYSMJZIKSA-N	456.498	4.192	30	40	JIEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(Cl)cc1Cl)C2=O	20518649	LIOJZHFVSXMHFY-JAIQZWGSSA-N	452.334	4.410	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc4ccccc34)ccc2O1	24147156	ORKVGVFIWNFYDK-XHCCPWGMSA-N	498.579	4.074	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	100229822	YOLRTDIEYOGEPB-VDMNEFHJSA-N	482.290	4.004	30	40	JIEB	
C=CC(=O)N1CC/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1	218468111	SCKXBVLYWLLALY-ZAGBYUSBSA-N	469.400	4.236	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1)[C@@H]1C[C@H]31	222347082	AEQRFIBCXXEWNK-WHRZDXDTSA-N	477.358	4.415	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1	409127379	CMMJJODNNRWSAE-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)c(C#N)c1C	409386640	WBJLZIBMSQXNEN-UHFFFAOYSA-N	469.592	4.038	30	40	JIEB	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O	2060989562	RLQLKSBGJRKCRK-SBHUPUNVSA-N	458.595	4.135	30	40	JIEB	
CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F	2050128	FZXPYXGYZVRDAA-IBGZPJMESA-N	457.449	4.293	30	40	JIEB	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)c2C#N)C1	8816181	IDKGSEMMYVDLEV-ZDUSSCGKSA-N	475.578	4.391	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12873934	DXDKYFIPLDXNTI-FXCIXVSWSA-N	498.664	4.302	30	40	JIEB	
CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2CC)cc1	13388867	KZCMHESSHQICJF-LRVSTDGRSA-N	457.552	4.083	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1	16676630	DRQXWTVGYUVGGW-GOOXQAOHSA-N	458.583	4.088	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O	17251823	NKGQBBLXXMEKLM-OEAKJJBVSA-N	472.592	4.145	30	40	JIEB	
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N(C)C)cc1	59523103	IIWBSBBHURMRPP-FZFUSBCCSA-N	459.572	4.058	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1OC	96935672	GGNBWEOLPZCHJA-CPNJWEJPSA-N	497.345	4.494	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	102169298	COBAUMVAVDNXTO-MOBKVPTQSA-N	456.608	4.465	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1	102715781	AKWCZSMAWCIFFU-NXLSWJSLSA-N	458.514	4.037	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC	102800808	JQDZDUMKGIAKNK-MOBKVPTQSA-N	460.442	4.238	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	102928334	CWVLMOUWUTUYPB-LFVOPCPISA-N	450.318	4.460	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCC(N)=O	408911051	IRZQTMXHALHWLJ-XDTDMHIPSA-N	453.564	4.128	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)cc1	409319104	AGFWFPXRTNXISB-UONOGXRCSA-N	472.339	4.407	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cccc(OC)c2o1	409355879	FEHKGWSHOAXBCQ-UHFFFAOYSA-N	489.601	4.327	30	40	JIEB	
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1	2396014	OIMMIHHADUGYOZ-BIZUNTBRSA-N	491.599	4.478	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC	4787214	QVYWLNHYOKJZMK-PPYUERFYSA-N	497.588	4.193	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8934673	DBWDRNWABQDIHN-HSZRJFAPSA-N	484.980	4.039	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)o2)nc1C	8980884	KQXLJAWUHRHAMQ-KRWDZBQOSA-N	452.488	4.313	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OCc1ccccc1	9046694	LELFGBUJKLSGQE-SANMLTNESA-N	485.584	4.499	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1	9160582	JLIMIYZJQJZBCU-XMMPIXPASA-N	458.514	4.275	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	9271978	GTFFDKGOKKTRPM-UTKZUKDTSA-N	457.910	4.202	30	40	JIEB	
Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(C)C(c1ccccc1F)=N2	12560234	SBSKJOAYRQNRLQ-XIFFEERXSA-N	467.401	4.107	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(CC)cc2)cc1Cl	16733467	FTKCNBKXOJZYHE-QFIPXVFZSA-N	456.970	4.441	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	24117183	SSOBUASPABQQNW-VWLOTQADSA-N	478.589	4.489	30	40	JIEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C(=O)C(=O)N1CCCN(C)C	102719322	ZLMXUPGMTJDDLB-IUKMQXEJSA-N	480.605	4.412	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102856575	BQEPEPOZZURNRY-NXLSWJSLSA-N	487.512	4.159	30	40	JIEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1C	102857952	IPQLJKRJXVLZGX-PGVNHDJNSA-N	479.920	4.088	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	252680022	USPHPIZIHYRRDU-FADHDPPFSA-N	497.680	4.312	30	40	JIEB	biogenic
Cc1cc(C)cc(N=C2NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)c1	408855479	DMOGWQUVUMNVIC-OEAKJJBVSA-N	474.586	4.009	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C(=O)NC1=S	408903652	VKNDMDSAZDLSKG-OQLLNIDSSA-N	491.794	4.494	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1cc(Cl)c2c(c1)OCCCO2	8878631	KTAMGKQCYBWVFE-UHFFFAOYSA-N	477.970	4.004	30	40	JIEB	
COc1cc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)ccc1OCc1ccccc1	9540303	AOTMDRAIKDFLNE-YSMPRRRNSA-N	493.588	4.130	30	40	JIEB	
COC(=O)/C(Nc1ccccc1)=C(\C(=O)C(=O)N(C)c1ccccc1)C(=O)c1ccc(Cl)cc1	12511067	ZQDSMAYGKWOEIL-QURGRASLSA-N	476.916	4.294	30	40	JIEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2cccc(C(F)(F)F)c2)S1	13424345	GGJQBLFJIYNTCO-OHMGWRBWSA-N	495.523	4.033	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)c1	20310049	VGFWRBSBPLUIQI-DEOSSOPVSA-N	466.578	4.328	30	40	JIEB	
COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1	36184219	BDEMGJAFRZFUPI-DEOSSOPVSA-N	457.486	4.393	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(F)cc1	100263858	BORUWPQZLXNLGC-JOJWKMGHSA-N	483.306	4.020	30	40	JIEB	
COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O	100822246	RGZVEOIKISNNEL-QYQHSDTDSA-N	460.511	4.152	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	101087244	ZKCTXQNKRTYVSQ-LFVOPCPISA-N	480.274	4.379	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	102925277	RPFIXRGYZIBTGR-JBCNATCCSA-N	475.372	4.056	30	40	JIEB	
O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	103436821	MKHGIFLIXNDZDT-FCDQGJHFSA-N	482.250	4.110	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)C[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccccc2)cc1	251292884	XJTZYILOGRLMRX-STWLFPBYSA-N	491.613	4.213	30	40	JIEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)cc1	408729885	KNLPSVKXLWCSIE-KEBMYNNESA-N	473.381	4.140	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC	409068073	FPAMGKTZSQYOGS-NBVRZTHBSA-N	464.905	4.146	30	40	JIEB	
O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1cc2c(cc1Br)OCO2	409124006	GJAOEILTIQMBLQ-UUASQNMZSA-N	465.712	4.232	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	409160678	HTGVJLXZTXYVBF-SHCFTXEXSA-N	490.357	4.431	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br	409236800	HFTUZXOPDZZZTC-GZTJUZNOSA-N	490.151	4.317	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1	409296975	VFRKDWKTTVWFED-UHFFFAOYSA-N	499.148	4.374	30	40	JIEB	
COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O	1459517	LTNSEIXJNWCTRS-QFIPXVFZSA-N	454.567	4.026	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl	2652612	UOYHDZQBPFCBCX-INIZCTEOSA-N	485.871	4.378	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC	9271434	MDKIJWAGTOALPN-NPJIAGGLSA-N	496.604	4.255	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(Cc3ccccc3)CC(F)(F)F)nc12	12564566	XNFCZGSIGHNRMQ-UHFFFAOYSA-N	459.497	4.388	30	40	JIEB	
CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccccc2)CC1	15906625	ZZCKPKORPPQUDN-VFCFBJKWSA-N	468.907	4.465	30	40	JIEB	
CCN1CCN(C2(CNc3oc(-c4ccc(Br)o4)nc3C#N)CCCCC2)CC1	32593617	REEJQCOKJZEAQJ-UHFFFAOYSA-N	462.392	4.321	30	40	JIEB	
CCOC(=O)[C@H]1CCCN(CC(=O)[C@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)C1	34573342	HLRGOZJMESLHHD-RDJZCZTQSA-N	476.396	4.024	30	40	JIEB	
CCCCOC(=O)c1ccc(NC(=O)Cn2cc(C#N)c(=O)c3cc(Br)ccc32)cc1	78404381	ZWCKIKFVAXLTKT-UHFFFAOYSA-N	482.334	4.231	30	40	JIEB	
CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1F	100098791	QLNJMINHODKNQD-NAMYSALWSA-N	460.531	4.379	30	40	JIEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304967	UOCQHEOTHIBQIF-NPQZQBQKSA-N	496.585	4.462	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102552430	QLSKAHNTQLPQAC-AYWGPLOBSA-N	469.534	4.036	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@H]2c2ccco2)nc1C	102931214	LYOSLIDNQYXIQK-SELCWUDQSA-N	482.514	4.246	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102932962	RGVOPAUBLMHEMU-MOBKVPTQSA-N	481.936	4.066	30	40	JIEB	
COCC/N=c1/scc(-c2ccccc2Br)n1/N=C/c1cccc(OC)c1OC	103372184	GKFUDWPJGYAMKI-BXWSFNFDSA-N	476.396	4.426	30	40	JIEB	
CO/N=C(\C)[C@@]12ON=C(C(=O)OC)[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118913451	HMAGMEFQRZUDPW-NTGQBDIQSA-N	486.609	4.427	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	251934271	RQWPNRQNMWCVCA-HEGJOYPYSA-N	488.475	4.372	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OCC	408571624	PGMXDHDOIICPQZ-QHCPKHFHSA-N	482.562	4.495	30	40	JIEB	
C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	409042295	MEPRJZBBCZEVHI-MHWRWJLKSA-N	475.284	4.011	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccc3c(c2)OCO3)ccc2ccccc12	409366362	QTADOCZQWYGBKY-UHFFFAOYSA-N	465.465	4.445	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1	409410172	ZVBPLKIRXWAJOO-SNHGZMDHSA-N	496.317	4.077	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)OC)c1	1531256482	BPDPDCHLWZAPSJ-GVVHJBEISA-N	486.366	4.495	30	40	JIEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1	2602549	IEYBZHZEDNTUTG-XMMPIXPASA-N	470.529	4.364	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O	2663967	RLNVUASOFAFZIP-UHFFFAOYSA-N	453.911	4.017	30	40	JIEB	
C=C(C)[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@]1(C)CCC(=O)OC[C@@H](O)CO	2944069	VUXHHWJZHCZHET-IQZMFCRQSA-N	470.562	4.013	30	40	JIEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	9470919	WDTGMYCTPDRRFF-RUZDIDTESA-N	471.509	4.287	30	40	JIEB	
CCOC(=O)c1c(/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccccc2)sc2c1CCCC2	16683076	YKASBVWKPHUEQV-GBWQBGJGSA-N	458.561	4.414	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	20561675	ONBYBEZCUFDFTA-AAOZFHDLSA-N	455.551	4.040	30	40	JIEB	
COc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cn1nc(C)cc1C	32573567	MIJPTMGNXMQOHI-KSEXSDGBSA-N	467.378	4.176	30	40	JIEB	
COc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc(Br)c1O	36020626	VYLFUXJRSJJYAP-QRVIBDJDSA-N	484.358	4.138	30	40	JIEB	
CC(=O)[C@@H]1[C@@H](c2cccc(I)c2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	36254088	SXSDSLKBZGCQBZ-NJDAHSKKSA-N	465.294	4.407	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	102558995	YVJBWDKODKUPBT-WSNNEZGNSA-N	489.568	4.156	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1	102880772	HHLYYDGNKVSTDK-HOGKFDNTSA-N	456.970	4.421	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)c(C)c1	226076461	ROIDLKAKZHIWGQ-UHFFFAOYSA-N	451.592	4.206	30	40	JIEB	
COc1cc(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	255961451	NIBRQWLUQHXOSY-OPGHLABKSA-N	455.599	4.331	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br	408987898	PHJQDUOVBOOQBR-ATVHPVEESA-N	455.308	4.243	30	40	JIEB	
N#CCOc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O	409125714	JZLJNXBUSLRMGE-YBEGLDIGSA-N	476.739	4.405	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409296028	GSIZPTQKDJVYSE-UHFFFAOYSA-N	483.322	4.259	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)cc1	409326803	OKUYOSXXTJLSSQ-UHFFFAOYSA-N	486.366	4.324	30	40	JIEB	
COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(C)cc2)c(C#N)c1-c1ccco1	2210496	BRURIPGVYNUIAO-UHFFFAOYSA-N	465.531	4.364	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2F)nc1C	8984660	FAQZTVJKEDQSKO-IBGZPJMESA-N	496.516	4.477	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	9272849	XWWAJNKYYBUGGW-LAUBAEHRSA-N	457.910	4.115	30	40	JIEB	
C=CCN1C(=O)[C@@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O	9935660	PXZMRPZUEOTKIK-HSZRJFAPSA-N	450.336	4.111	30	40	JIEB	biogenic
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC	12408714	ROYAQOKIEQYAGS-VOJFVSQTSA-N	454.508	4.136	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)[C@H](C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1	12820237	YOOBHHYSELVIDN-DYESRHJHSA-N	450.564	4.288	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	15838103	KXUZMVOQQJCOAL-DEOSSOPVSA-N	494.975	4.279	30	40	JIEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1	27743502	SKJGBWWTINGUGD-GOSISDBHSA-N	454.375	4.388	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)C[C@@H](c3ccccc3)[C@@H]2C(=O)Nc2ccccc2)cc1	35327142	XJTZYILOGRLMRX-VQIHWVMLSA-N	491.613	4.213	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@]34[C@H]2CC[C@@H](C)[C@@H]3CC[C@@]2(C)O[C@H]24)CC1	59415243	GIBRBGJBXZRMRN-WWXWWJBRSA-N	459.030	4.296	30	40	JIEB	biogenic
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	101316636	ZOSWUFSJCIIMDM-HDLZPDMHSA-N	463.024	4.308	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccnc2)nc1C	102609509	SYSCGTICYKCBPW-WOOAAIBNSA-N	493.541	4.047	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	106343679	HJQKAUXUBWDLEK-BAGYTPMASA-N	476.554	4.406	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Br	408572172	QSFCRGXACHYVFN-LJQANCHMSA-N	473.352	4.460	30	40	JIEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1	409353264	ZRCNXTDIAGLXSK-WQRHYEAKSA-N	457.305	4.271	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	2082996	MRJLBWKAGPYOSF-FQEVSTJZSA-N	462.340	4.163	30	40	JIEB	
COC(=O)[C@H]1CCCN1C(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	8789644	PMHFZUSKNHTIOA-QGTKFOFDSA-N	499.648	4.374	30	40	JIEB	biogenic
COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cs2)cc1	9210523	IWMPEUYUPSOFNZ-GJPMGDBYSA-N	486.619	4.063	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1	9283066	QNOZLHJWXZGKQY-UHFFFAOYSA-N	480.542	4.100	30	40	JIEB	
CCn1c(SCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1ccco1	9635568	QZKARPVTQRZTLT-DEDYPNTBSA-N	466.563	4.074	30	40	JIEB	
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	16779040	YNVGTTKDIVCACV-UTTVZAIASA-N	471.969	4.003	30	40	JIEB	
N#Cc1c(CCCNC(=O)c2ccc(COc3ccc(F)cc3)o2)nn(-c2ccc(F)cc2)c1N	31118819	QRBIHFRSDJXVPY-UHFFFAOYSA-N	477.471	4.139	30	40	JIEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634938	IBKCPHQQQBCICL-WHMUIWGASA-N	454.923	4.006	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccco3)c2c1	35165258	WYPMMRPDAPDBQQ-QHCPKHFHSA-N	487.468	4.499	30	40	JIEB	
N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55414549	SHZVXTFSMPGJAZ-QHCPKHFHSA-N	469.589	4.435	30	40	JIEB	
CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)cc1	59248105	FMJPMLVGPGCWLA-ATVHPVEESA-N	462.369	4.333	30	40	JIEB	
CS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1	83989619	LGJLOBQJVNWFEU-JVWAILMASA-N	484.537	4.495	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302322	OPKWLDODSRWIPU-HDLZPDMHSA-N	463.024	4.308	30	40	JIEB	
Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1	101650174	NVJXKBPOBJEMNF-MBOBHEEDSA-N	493.370	4.498	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cc(OC)ccc1OC	102009974	JVBYNLMAIJIRMF-NFKSOIJDSA-N	497.588	4.193	30	40	JIEB	
CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N\Nc1nc(-c2ccc(O)c(O)c2)cs1	104302202	QCRYTXCQPSMYAX-ONZUJUEZSA-N	453.549	4.453	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)O)S2)cc1	408952158	KOZNXQGWYGLHPA-LICLKQGHSA-N	477.336	4.203	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O	409066378	OKFUYQUWYACWCS-UHFFFAOYSA-N	490.350	4.012	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	409344836	LAMNNOMFKJZTTF-IBGZPJMESA-N	484.651	4.395	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1	409364871	WJGPQBUBHHOPSM-UHFFFAOYSA-N	498.539	4.047	30	40	JIEB	
COc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1Cl	409370332	OYGCCBBCBPXUDQ-FSJBWODESA-N	467.747	4.099	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2)c(I)c1	409403081	GVUNJSJLKYLNCM-IDPBPBMLSA-N	498.320	4.011	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)O)c1	1531304706	UZSTWLSXGNQMJZ-HKNSOBRKSA-N	458.312	4.018	30	40	JIEB	
C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1	1388377	KDNLJMZTTNDBPW-UHFFFAOYSA-N	452.964	4.027	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9046307	BJZRWPGFDZNSBL-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
C=CCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)c1nc(-c2ccccc2)cs1	9874611	VSSPCGFZYKQRRP-UHFFFAOYSA-N	466.567	4.233	30	40	JIEB	
COc1ccccc1N(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1	9910560	RPXZNUPGEQZTNJ-UHFFFAOYSA-N	489.475	4.420	30	40	JIEB	
CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	13140557	VKAJUOOPAOQEJT-ZFJBLLOBSA-N	488.595	4.356	30	40	JIEB	
C#CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC	13567257	AVQGVGGODZARHQ-MRDQGFSESA-N	471.557	4.263	30	40	JIEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1	16186636	HLUKJNUMXVUREU-MFKUBSTISA-N	458.482	4.164	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	16806164	XXHSIZSTHSCMNS-GOSISDBHSA-N	462.443	4.284	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Br)c2)cc1OC	18199070	RHGLPOAMHDWBAB-SPLOXXLWSA-N	496.365	4.056	30	40	JIEB	
Cc1ccc(/N=C(/N)NC2=N[C@H](CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(O)=N2)cc1	22607437	YDDPGXULXXVESX-OAQYLSRUSA-N	456.506	4.047	30	40	JIEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506544	RQWPNRQNMWCVCA-QRUDQTOESA-N	488.475	4.372	30	40	JIEB	
CC/N=C1/S/C(=C\c2cc(Br)cc(I)c2O)C(=O)N1CC	33705884	ADUYURWMSLDHOD-JNIMWLRLSA-N	481.153	4.071	30	40	JIEB	
Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1C	101649777	ONVNGMYMHVGJJD-XGIGFIBQSA-N	493.370	4.498	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1	102522254	VLCPLJQOAREKFD-BFLOGMOSSA-N	497.547	4.461	30	40	JIEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	106343683	HJQKAUXUBWDLEK-CEMLEFRQSA-N	476.554	4.406	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3c(C)cccc3C)N(C[C@H]3CCCO3)C2=O)c1	106391037	JYRXMAVEJIHHKC-YPROAABUSA-N	497.617	4.460	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(C)c2)c(OC)c1	107605242	VVANMEFWISZRKD-SSDVNMTOSA-N	483.375	4.005	30	40	JIEB	
C#CCOC(=O)/C=C/c1cc(I)c(OCc2cccc(F)c2)c(OC)c1	226335748	WNJUIEKNAMTPJO-BQYQJAHWSA-N	466.246	4.208	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C1=O	409079940	GZCSKOKFUJUGIS-ZHZULCJRSA-N	467.543	4.232	30	40	JIEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O	409304201	JHMOCGQTUKQJAE-UHFFFAOYSA-N	450.720	4.361	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O	409308591	XYNXOQAFTXYSHQ-UHFFFAOYSA-N	472.339	4.273	30	40	JIEB	
Cc1ccc(NC(=O)Cn2c(C)c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)cc1	409409235	UQFVOGIZCYYFDV-QSCAOHDJSA-N	466.541	4.038	30	40	JIEB	
CC(C)(C)OC(=O)N1CCC([C@H](OS(C)(=O)=O)c2c(F)cccc2Br)CC1	725327903	VLUQEQQSAOZQTN-INIZCTEOSA-N	466.369	4.253	30	40	JIEB	
COc1ccc(-n2ncc(N3CCc4c(sc(-n5cccc5)c4C#N)C3)c(Cl)c2=O)cc1	1388971	NMDHIXHOHOXUSF-UHFFFAOYSA-N	463.950	4.181	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)cc1OC	1413346	GUSRVOZNJKKBNY-JOCHJYFZSA-N	451.450	4.257	30	40	JIEB	
COc1ccc(CN2C(=O)C(Nc3ccc(Cl)c(Cl)c3)=C([n+]3ccc(C)cc3)C2=O)cc1	2388181	CEWALDUVULBWGL-UHFFFAOYSA-O	469.348	4.448	30	40	JIEB	
COc1ccc(OC)c(/C=N\n2cnc3sc(Sc4ccccc4[N+](=O)[O-])cc3c2=O)c1	3191174	DSSOLWKMMFKRES-KSEXSDGBSA-N	468.516	4.417	30	40	JIEB	
CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccco2)c2ccccc2S1(=O)=O	9206637	BEXRDFDQLKJUMW-UHFFFAOYSA-N	451.500	4.493	30	40	JIEB	
C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1	9263039	OUZKGSWQJSJKFT-UHFFFAOYSA-N	480.981	4.136	30	40	JIEB	
COc1ccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc1Br	9292578	FEEXVJBEHOUITD-SRZZPIQSSA-N	455.341	4.277	30	40	JIEB	
CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)Nc4nccs4)nnc3c2CO1	9451718	PORFHCQBJREMCJ-UHFFFAOYSA-N	491.602	4.383	30	40	JIEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O	11186370	BRPQZGKFIXHOBB-UHFFFAOYSA-N	475.328	4.375	30	40	JIEB	
C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2[N+](=O)[O-])C1	12311717	DQLFXOBZBNXOCF-GJZGRUSLSA-N	470.913	4.398	30	40	JIEB	
C=CCN(C(=O)CCCn1c(=O)oc2ccccc21)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	12681588	YUKYTFUNMGWYCE-UHFFFAOYSA-N	497.598	4.121	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	14133339	YMJNFWYRYFIQBM-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1OC	18198829	SATCJFVNLVBBBN-JOCHJYFZSA-N	479.562	4.013	30	40	JIEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C	85902361	OBCHLPCJLOFDIN-UQPIBLTPSA-N	493.648	4.353	30	40	JIEB	
O=C1/C(=N/Nc2ccc(Cl)c([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	100005951	LASUFFTVAQEEBY-HIXSDJFHSA-N	464.825	4.375	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Cl)c1	102498354	RKBRSLQAYRDINL-COUQNMRISA-N	480.996	4.450	30	40	JIEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc2ccccc2c1	408742540	RMYWDNPELGSLJH-KCDOPAPYSA-N	452.333	4.369	30	40	JIEB	
COCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)SC1=Nc1ccc(OC)cc1	409097180	LQYUYFZPWVDHKC-JUQJSGDGSA-N	477.542	4.435	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OCC#N	409178319	MFLRJMXHRONVDM-STZFKDTASA-N	465.531	4.225	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(OC)c1O	409201131	LXOQAPZMBCDLMN-WQRHYEAKSA-N	458.923	4.458	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)c1ccc(Br)cc1	409353143	YOOFYCCYNVYDIS-UHFFFAOYSA-N	485.407	4.440	30	40	JIEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(OC)cc2OC)cc1)N1C(=O)c2ccccc2C1=O	825134	YRCQCAPRPXIUTK-FNLZXBKISA-N	486.524	4.225	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC	2986888	CGHXUGZPFNBQCE-LFIBNONCSA-N	485.334	4.251	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1	9045307	UJBRJLPWHNZZJM-SFHVURJKSA-N	466.291	4.031	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1	9069075	WYLBRJIPJLHMSF-HOGKFDNTSA-N	454.954	4.278	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1	9339488	DUEABONBODTLLN-KRWDZBQOSA-N	468.487	4.013	30	40	JIEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1ccc(COc2ccc3ccccc3c2)cc1	9507868	JBDGHFDJXAWQPN-UHFFFAOYSA-N	489.535	4.152	30	40	JIEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2	12647589	QKNVQOPTLYQQAG-LJQDGHHOSA-N	459.502	4.486	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1ccc(F)cc1	14606107	FAXFMWAIUIFCBJ-SANMLTNESA-N	463.553	4.301	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	15162361	RFJWHYIMVCMRNC-QZJKJAKNSA-N	475.501	4.104	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC	20171516	HZRMOMNRMWLTOI-XMMPIXPASA-N	466.578	4.357	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)c(O)c1	20569624	VMPFYXZSYACLCX-LIAVLPADSA-N	497.588	4.280	30	40	JIEB	
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC	34914179	CPORRCPKYBUTKM-UHFFFAOYSA-N	472.954	4.214	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1	100125543	QBHMPUWJMSMWBS-KDOFPFPSSA-N	458.436	4.189	30	40	JIEB	
COc1cc(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	255961452	NIBRQWLUQHXOSY-XIIOTKTCSA-N	455.599	4.331	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1F	408597122	WNUNSMMZUGKHDN-AWEZNQCLSA-N	496.593	4.435	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O	408801494	UAOTUTHETLSAON-SDNWHVSQSA-N	461.699	4.334	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br	408981431	BEIRXJYEBGNHDC-YBEGLDIGSA-N	487.737	4.343	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC	409298058	VTEZFTXZNYVMIQ-UHFFFAOYSA-N	450.720	4.410	30	40	JIEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1	2796841	IIPLOUWCOPFPAJ-HXUWFJFHSA-N	477.374	4.051	30	40	JIEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21	9575270	GHRGXPIBKBMLES-FBHDLOMBSA-N	456.859	4.453	30	40	JIEB	
CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12658330	XCWBXZVGTMUFMX-KIZVWGKPSA-N	490.695	4.309	30	40	JIEB	
C=CCOc1ccc(C(=O)[C@H]2C(c3cccc(OC)c3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1	13591687	FMGZMCAPKIAZLN-LXFBAYGMSA-N	484.508	4.350	30	40	JIEB	
Cc1nc(Sc2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(O)c1	19902084	IVNVGNQPZGPMAB-FQEVSTJZSA-N	495.626	4.448	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1	20219383	UHQZVWNKAUQBOY-OAQYLSRUSA-N	452.507	4.345	30	40	JIEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	26556455	QEYKYJKIBSNHRL-UHFFFAOYSA-N	495.601	4.385	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1F	35144413	GLYVBJIEFNIPMR-OAHLLOKOSA-N	498.540	4.042	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1	100918749	ATRNFVLPZPTVNM-LQUAGZSJSA-N	497.573	4.356	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl	169693522	DNXUUSKCGQMNKF-LFLQYRHGSA-N	463.933	4.434	30	40	JIEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(Br)c1	408744241	ZDKAITJQNFDQQB-FCQRQVBFSA-N	450.745	4.177	30	40	JIEB	
C[C@@H](Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409403663	IUXZXTNXULDQAX-CQSZACIVSA-N	492.875	4.359	30	40	JIEB	
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1242548	CMJHZTDLFVYUTB-LGJNPRDNSA-N	477.933	4.241	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1F	9186737	VXWWKYKCMBIQGA-ZHHPLPSFSA-N	454.542	4.376	30	40	JIEB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	9220853	DIVWWVSDRXWYAD-OAKZWBAKSA-N	462.594	4.175	30	40	JIEB	
CC/N=C1/S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1CC	9261574	UHNOEAWYEDYUCB-SQNOIRBYSA-N	481.153	4.071	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3nc(-c4ccccc4)no3)c(=O)oc2c1	9341940	VTRBZGWMTFYJCM-UHFFFAOYSA-N	459.502	4.008	30	40	JIEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc([N+](=O)[O-])c3)c2ncn1-c1ccccc1	13768902	KZXQBNBTLQUBHW-MZJWZYIUSA-N	461.441	4.074	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1	15231907	MKULWHVFDSJFHZ-INIZCTEOSA-N	465.453	4.130	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(OC)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1	16194729	XNGCQSXXESZKDM-RNIAWFEPSA-N	464.438	4.412	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O	33783003	LWVNKGITWRIDLI-IPVOUAOMSA-N	491.660	4.407	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2nc(N3CCCCC3)sc2c1=O	65320115	SYCQGWKITUPFJB-UHFFFAOYSA-N	476.027	4.414	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	102320172	JGWCIWFJSSBGJN-MUUFFUEKSA-N	467.385	4.156	30	40	JIEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2Br)S/C1=N/c1ccccc1	105757329	VRYAZNUAQPRUQF-XGIGFIBQSA-N	462.369	4.056	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1	226088826	BLLNSMUBDQZOIA-OAHLLOKOSA-N	452.363	4.099	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O	408910840	LRVYYSXGUJMOEB-KIZKDISCSA-N	473.554	4.364	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC#N	409150238	AYNROIJASSYEAZ-MOSHPQCFSA-N	465.531	4.280	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1	409346121	LCIYQKGFPHRCPH-UHFFFAOYSA-N	487.585	4.287	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1OC	1531238869	YYOIWGBEHMXGGX-WBILBPDKSA-N	499.409	4.400	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	2053915	RKNVJDLIKKGVHD-UNOMPAQXSA-N	470.934	4.344	30	40	JIEB	
O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCS/C1=N\c1ccccc1Cl	8884410	VHQPBHDUOHUVQQ-LVWGJNHUSA-N	452.923	4.449	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9008616	JPODWEVUMZSULN-HSZRJFAPSA-N	488.500	4.025	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nccn2-c2cccc(F)c2)n(C[C@H]2CCCO2)c1C	9201592	UJEMCNVMVNAXAS-LJQANCHMSA-N	453.543	4.211	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222325	KMLXSZBWPCFBQA-QUPMIFSKSA-N	459.937	4.414	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	9244052	CJGZDZMVIJLSAK-QHCPKHFHSA-N	482.577	4.023	30	40	JIEB	
COc1ccc(Cn2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)cc1	12782079	CNSZFPNHQNHTMR-QGZVFWFLSA-N	470.554	4.444	30	40	JIEB	
C=CCOc1c(OC)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)c1Br	13915162	CRLJNEAPBBHJMD-HNNXBMFYSA-N	474.149	4.002	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2sccc2C)cc(OC)c1OC	18198194	DLXXVYCKENGYKE-RBZFPXEDSA-N	452.536	4.090	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1	19928855	SYSYGMWSHCJXLX-VWLOTQADSA-N	478.589	4.489	30	40	JIEB	
Cc1ccccc1OCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1	20263928	QHLLPLVIMRLNEX-VWLOTQADSA-N	490.556	4.186	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	27023138	BRNZSWPAUVZXEK-NDEPHWFRSA-N	490.531	4.017	30	40	JIEB	
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1	40157682	WXQNBQLVFIUZHG-BWAGFHJFSA-N	471.351	4.229	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101287866	ULANRLUWFSQBFO-MOBKVPTQSA-N	457.442	4.181	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1	102528773	NBZNAZCVYQBSDD-MWCANZRFSA-N	455.510	4.380	30	40	JIEB	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	102554651	SYWFTAAQABFFJS-RBQRDFNRSA-N	455.551	4.042	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1Cl	102929293	IVSUTLWKMQLVSH-MRJHHRETSA-N	469.900	4.196	30	40	JIEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	111912414	PZYVEMRITLELJT-XLVZBRSZSA-N	464.529	4.342	30	40	JIEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl	138616442	DNXUUSKCGQMNKF-GYMUGXOBSA-N	463.933	4.434	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1	223424069	DZPAWXOZTOKZRL-HNNXBMFYSA-N	490.632	4.402	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1cccc(Cl)c1	408582728	POVMZLGQKJVZQN-UHFFFAOYSA-N	473.027	4.270	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])c1C#N	408729588	HCMXUEQNUSFMPA-LGJNPRDNSA-N	461.478	4.350	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	408804948	HOXLWTUYELBULQ-WOJGMQOQSA-N	497.345	4.143	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc1OC	408908535	AHUPGHWEWSDRPM-MDIFQPDJSA-N	454.548	4.433	30	40	JIEB	
C#CCOc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409038391	OTRSGSNAMRQIDL-FINSYCMTSA-N	451.136	4.184	30	40	JIEB	
O=C(COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1	409361827	RBKVGVAZSJJWOO-UHFFFAOYSA-N	464.481	4.155	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1	409407125	KXYHUGYIXJKYKL-DHNNRRLOSA-N	475.501	4.022	30	40	JIEB	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3cc(Br)c([N+](=O)[O-])n3)c2C#N)C1	695524	PSULHDLLYNBUFU-JTQLQIEISA-N	466.361	4.277	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(I)c2)cc1	1004098	JEZDPKAZEUQHON-UHFFFAOYSA-N	496.370	4.215	30	40	JIEB	
N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1	2235803	PPDUDFFDGAULTG-QFIPXVFZSA-N	494.574	4.062	30	40	JIEB	
C=CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4	2271876	XKYHZJFEFXWRCC-UHFFFAOYSA-N	454.577	4.233	30	40	JIEB	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc1sc2c(c1C#N)CCC2	2652386	SZPWRVZZKFVANA-UHFFFAOYSA-N	450.486	4.026	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O)Nc1ccccc1	2785323	IZIFBFWDEDIKEX-OGBFJMLUSA-N	497.920	4.459	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	8859407	BVRVVRWAQUWJGD-AREMUKBSSA-N	490.600	4.285	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C	9042845	MUSPMKMWEFKJFE-KRWDZBQOSA-N	452.488	4.231	30	40	JIEB	
C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(F)cc1	9059190	KOOVDLRAOQVBOJ-WVQWDSLKSA-N	453.326	4.473	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1	9349393	WKPRNZDEHOCDJC-FQEVSTJZSA-N	451.573	4.076	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	9446500	HLUZZBOHQMGRNL-ASSNKEHSSA-N	477.542	4.352	30	40	JIEB	
COC(=O)c1ccc(C(=O)OC)c(/N=C(\C)c2c(C)nn(-c3nc4ccccc4s3)c2O)c1	13297906	WQMWQDZGBQJVDF-WYMPLXKRSA-N	464.503	4.210	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	32635275	IMNICCKSTDQOPT-IAORGOLBSA-N	473.458	4.104	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1	32957357	XAGOQDHAMCVFIG-UHFFFAOYSA-N	492.553	4.175	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc(Br)cc2)c([N+](=O)[O-])c1	33739800	YEIDWHIYDJVNGV-MOSHPQCFSA-N	469.361	4.224	30	40	JIEB	
N#C[C@@H](C(=O)c1cn(-c2cccc(Br)c2)nn1)c1nc(-c2ccccn2)cs1	48366838	RWVJBHINGVBHEW-AWEZNQCLSA-N	451.309	4.038	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311438	PAISNHDEKXEGEJ-CFCAOHIFSA-N	488.940	4.203	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1C	102484784	VRFMWMWFKVJRQX-AYWGPLOBSA-N	474.513	4.038	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1	102554366	GNYDRSCVTREABD-AYWGPLOBSA-N	461.470	4.071	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1	102860088	AVNXAABACLXLBM-AYWGPLOBSA-N	450.579	4.366	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1	102883855	MLLLNGZXPFDROS-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](c1cccs1)C2	103011288	NWHQRVOUICCRFL-KNXBSLHKSA-N	481.570	4.081	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218233146	NFLXPDWGURTEPA-KNKQGSTJSA-N	494.407	4.160	30	40	JIEB	
CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c1C#N	408750575	OYIPZWZNLXWJFQ-CALCHBBNSA-N	477.615	4.422	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1	409294341	LXFWJIFTASLFGE-UHFFFAOYSA-N	466.295	4.303	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409355379	CCZPCLZSMQJRNS-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409357811	KGORURWPMQZMMS-ZDUSSCGKSA-N	477.015	4.104	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)c(O)c1	4764793	VMPFYXZSYACLCX-PKAUSPCKSA-N	497.588	4.280	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccs1	8983330	UFTHBAYLJUTQTJ-NHFXJNLRSA-N	454.548	4.266	30	40	JIEB	
CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9455540	XUYRNTSASYGGET-DEOSSOPVSA-N	481.545	4.252	30	40	JIEB	
O=C(O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1	12652022	KSLAOSQHOYZLJK-WSDLNYQXSA-N	474.882	4.193	30	40	JIEB	
CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)C1=NC(=O)/C(=N/Nc2ccc(Cl)cc2)S1	16682065	ZTHNFSZIJHVSJC-KCBAMCFZSA-N	464.334	4.422	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C	17137931	FHAMTBXDPSRHTH-QHCPKHFHSA-N	451.567	4.099	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(C)cc1	20309285	PEAAYRLEBINWSH-NRFANRHFSA-N	487.394	4.383	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)CC2)cc1	23935979	BOMODYIWKCFSQT-UHFFFAOYSA-N	488.588	4.386	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1	102504043	BUQNSHHSSNQJGI-RYXQFPCESA-N	452.551	4.065	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102717092	BNCAAOBMZXAZJL-GROYHEBESA-N	484.555	4.325	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc([N+](=O)[O-])c1	102737024	ABCLDQRKKJDOBD-IYGWJSLMSA-N	493.560	4.072	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1	102930767	HQKXJNMBLHODTF-MRJHHRETSA-N	451.910	4.057	30	40	JIEB	
CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC	409153140	HFCRKNPQGJQHCZ-BVGVAWRYSA-N	495.601	4.190	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C	409331614	ORFWROOAFAZMSG-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1	409408702	ZCMGJALRXPMDMH-KLDKWKSESA-N	494.931	4.157	30	40	JIEB	
C/N=C(/Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	6014704	IIOQRTBDMZUFNT-HNNXBMFYSA-N	452.319	4.155	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	9160482	OJSJSVPZYWSRFU-XMMPIXPASA-N	483.561	4.353	30	40	JIEB	
Cc1cc(C)nc(N/C(=N\C(=O)COc2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)n1	9971320	OAENUCVGSVGYNS-UHFFFAOYSA-N	476.968	4.434	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC	15920303	ADFNEORHYXPZRG-DEOSSOPVSA-N	476.529	4.184	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	18201330	UUFLKUCJAWHQNB-OAHLLOKOSA-N	465.966	4.455	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20230986	PFSICEWEXIEBQA-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1cccc(OC)c1	20309964	XXASRRFGRYAAOS-XMMPIXPASA-N	466.578	4.328	30	40	JIEB	
C=CCOc1c(Br)cc(CNCCCSc2nnnn2-c2ccccc2)cc1OC	22108392	VZBHUUCRARJZJX-UHFFFAOYSA-N	490.427	4.270	30	40	JIEB	
COc1ccccc1N([C@H](C)C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Cl)cc1	23077622	IEPUSWMWDNKGGC-MRXNPFEDSA-N	469.950	4.443	30	40	JIEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c1C	40150455	PJIQXSWTJARCEX-UHFFFAOYSA-N	466.559	4.273	30	40	JIEB	
O=S(=O)(c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1)N1CCCCC1	100439279	LRHKNFOYFMFERD-KOEQRZSOSA-N	455.580	4.331	30	40	JIEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1	408984549	IWPQDSIEKNJYKS-IWIPYMOSSA-N	451.482	4.366	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	409354520	GYOCDBGAXHIERS-UHFFFAOYSA-N	492.919	4.054	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)cc1	1531276469	JQLMUXQUYYUUMM-CAUYNWHBSA-N	486.366	4.324	30	40	JIEB	
N#CCCN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccc(F)cc1	2640829	OXYZSWMXSZFPRU-UHFFFAOYSA-N	469.476	4.177	30	40	JIEB	
N#Cc1c(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)sc2c1CCCC2	8833824	DTYYEWJMDYCNFF-IBGZPJMESA-N	483.640	4.314	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCC)cc2)cc1	9041749	NYFUAXRVYNHVED-SBXHHDGASA-N	464.562	4.024	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	9302160	UBOYUSYZXXFCBU-QGZVFWFLSA-N	497.460	4.068	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9380439	ADSYONFDAPWKNG-QFIPXVFZSA-N	460.442	4.395	30	40	JIEB	
Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3ccc(C#N)cc3)c2)o1	33265012	DRSLSZRYZTURNR-UHFFFAOYSA-N	471.542	4.306	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2cccc(Br)c2)c1OC	58306418	BTIITECXVBYBAB-SFHVURJKSA-N	458.308	4.345	30	40	JIEB	
CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(OC)cc1	97466904	AMWXICMXFLAJKH-UXVYDAHRSA-N	476.938	4.445	30	40	JIEB	
COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C1=O	100274687	AQMZTRNPGWMYQP-UCQKPKSFSA-N	462.546	4.084	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1	102511341	MKILBVPMRXPKQN-NXLSWJSLSA-N	475.545	4.191	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1	102522245	VLCPLJQOAREKFD-XCSSDTEYSA-N	497.547	4.461	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1	102644135	WGKHLERIZYYBMB-FIMCBBJJSA-N	477.948	4.372	30	40	JIEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	102895246	ZQOIYMFUBKRUDB-CRJQIMHWSA-N	487.556	4.117	30	40	JIEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1C#N	408786328	PNBDTFUHTQLNKF-YDZHTSKRSA-N	481.508	4.429	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)cc1OC	408809082	HRRCAUWGSNWIHW-BOPFTXTBSA-N	488.319	4.270	30	40	JIEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCc1ccccc1	409348720	OTEJNQAVAFWKRI-UKWGHVSLSA-N	498.367	4.073	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C	409365324	YKUPNOQBASHYNO-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2cc(OC)c(O)c(OC)c2)CC(=O)O3)C1=O	1081801514	HXPNWIQRDVGAMS-MMXTWKRJSA-N	474.465	4.475	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)OC)c2ccccc12	1531276326	GBRPEVLBNWOYPH-LGJNPRDNSA-N	495.377	4.430	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1OC	1531336847	BWKYYUANWLJCDW-ZMOGYAJESA-N	474.355	4.410	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)cc1	1531337253	OKUYOSXXTJLSSQ-DHRITJCHSA-N	486.366	4.324	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cc(OC)ccc1OC	4787205	JVBYNLMAIJIRMF-AMOXOZGRSA-N	497.588	4.193	30	40	JIEB	
CCCCNC(=O)N(O)[C@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C	8951429	KKNJIIOHHAFLES-DGURAOSJSA-N	475.434	4.128	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	9192696	FLNWVYVGAJQPPU-XMMPIXPASA-N	459.473	4.418	30	40	JIEB	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCc1nc2ccccc2c(=O)[nH]1	9327925	SLBGLPXREQIXCQ-UHFFFAOYSA-N	459.575	4.451	30	40	JIEB	
Cc1nc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c2)cs1	9619698	AUJNMKHJSAPKPO-UHFFFAOYSA-N	466.588	4.030	30	40	JIEB	
N#Cc1ccc(-c2csc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)n2)cc1	10187171	RXPYKYBNQQPAHZ-OAHLLOKOSA-N	479.008	4.188	30	40	JIEB	
C=CCN1c2ccc(C(=O)Nc3ccccc3C(=O)OCC)cc2-c2ccccc2S1(=O)=O	33271900	QSLKUCZYFKMIKC-UHFFFAOYSA-N	462.527	4.477	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1	61997032	XVZKHNJQQWAJGA-STAAVOPWSA-N	459.030	4.297	30	40	JIEB	biogenic
N#C/C(C(=O)Nc1ccccc1Cl)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	100989105	WUCMPZFJQIEVFN-ZLWGFDAKSA-N	492.387	4.348	30	40	JIEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccc(Cl)cc1	102749524	VBGQWNYTAPQJEH-HVESIFNPSA-N	459.886	4.274	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1	102886611	YSXWXNRZOKHQRA-NPJIAGGLSA-N	478.589	4.345	30	40	JIEB	
CCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)c2ccccc21	102980362	SIHPSDKFCVEBDB-WNAAXNPUSA-N	493.545	4.195	30	40	JIEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225644536	NFLXPDWGURTEPA-XQBPLPMBSA-N	494.407	4.160	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1	408625545	SVPQJSSMNPMCGX-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(Br)cc2OCC(=O)O)S1	408749969	VOJCIBQRVAPNNY-FRKPEAEDSA-N	492.307	4.021	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409105769	KKAYDZXCDXZCLC-LKBVRNOZSA-N	470.341	4.010	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)cc1OC	409292019	RTNNPYZWVNCBSX-UHFFFAOYSA-N	495.171	4.383	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3	2333306	NLTCOTQMLRODLT-SFHVURJKSA-N	485.631	4.481	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(O)c1	4767056	QJDKWDOJWJASOQ-AECOYVPUSA-N	467.562	4.271	30	40	JIEB	
O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21	8921122	XDSXBFMMGHXXGD-GTCGAKFVSA-N	466.331	4.492	30	40	JIEB	
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cc(C)ccc3C)n(-c3ccccc3)c2=O)cc1	9344918	XTJWTQAEIUYNPQ-WIVSVQHBSA-N	495.604	4.056	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@H]2c1ccccc1	9356380	GEWSRJYOPMNDOY-MHZLTWQESA-N	469.589	4.385	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)nc2cc(C(=O)O)ccc2c1=O	13145551	HIFWWXFRAFXLQE-UHFFFAOYSA-N	496.570	4.020	30	40	JIEB	
N#Cc1c(SCC(=O)Nc2nc3ccc(Br)cc3s2)sc2c(O)cc(=O)[nH]c12	13568734	HOCWESIGOJJCOY-UHFFFAOYSA-N	493.389	4.270	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	13879708	YMIALGJUTLZCAM-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(CC#N)cc2)c1	14017760	UHKGKDJLESJPOX-RUZDIDTESA-N	472.570	4.071	30	40	JIEB	
N#Cc1c(-c2ccc(Br)cc2)cc2c(C#N)c(=N)n(C(=O)c3ccc(Cl)cc3)n2c1N	19596541	PYQJTXJMPWQDAT-UHFFFAOYSA-N	491.736	4.317	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2cccc(Br)c2)c1OC	58306417	BTIITECXVBYBAB-GOSISDBHSA-N	458.308	4.345	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2ccccc2)c(Br)c1	100237205	LDUMHHQYGHDMDV-YRIRGOPUSA-N	477.358	4.415	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973906	MCFABBKJBOBDBE-CFDZAGTRSA-N	466.968	4.038	30	40	JIEB	
Cc1c(/C=N/c2cc3nsnc3cc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N	102594502	HVAZAMBXPYPGRA-NUGSKGIGSA-N	463.320	4.479	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	222314068	QMMUBINOZXWFCU-DOKNFKIBSA-N	482.290	4.004	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccc(OC)cc1	408599484	HTTNUKBJPRGTAC-UHFFFAOYSA-N	492.605	4.027	30	40	JIEB	
C#CCOc1c(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(Br)cc1OC	408818351	NVKGFVSRWUILMM-UHFFFAOYSA-N	462.320	4.372	30	40	JIEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Cl)OCO2	409144436	JVRWBFQWMNOPRJ-PTLVMHBPSA-N	456.885	4.295	30	40	JIEB	
CC(=O)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409297993	VCGRKWQRTRNAKY-UHFFFAOYSA-N	487.310	4.172	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409340942	BMKXDJXPESAIPN-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O	1531275172	BBMZJAOHAZUETH-ZVHZXABRSA-N	483.322	4.304	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2	4237427	DXFUKOIFTFKQFW-FXAWDEMLSA-N	487.606	4.410	30	40	JIEB	biogenic,in-vitro
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(F)cc2)s1	9363593	FVRXOJMNQHVZHZ-NSPYISDASA-N	451.479	4.092	30	40	JIEB	
N#Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1	9443019	VCMWWYDMBNKAIL-YDZHTSKRSA-N	455.883	4.367	30	40	JIEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)C1	36408645	HLRGOZJMESLHHD-NVXWUHKLSA-N	476.396	4.024	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1	59426237	BCULORVBNWQRQD-OMCISZLKSA-N	460.038	4.180	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101317042	QQNGJEJVDYSSFK-GVHUYXOVSA-N	493.050	4.145	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C	102805995	RBFQLESLFJPRRC-GROYHEBESA-N	470.453	4.143	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	102929506	NRGNKHQMSUSWNM-NPJIAGGLSA-N	480.605	4.412	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O	408815416	WTGQXVMTDHFUHR-LDADJPATSA-N	455.308	4.297	30	40	JIEB	
C=CCOc1c(I)cc(/C=N\c2ccc(N3CCOCC3)cc2)cc1OC	408932337	VUFJMWKAKMAECR-HAHDFKILSA-N	478.330	4.452	30	40	JIEB	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O	409307598	VQCWUQQUFBFWCU-OAHLLOKOSA-N	464.478	4.087	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C	409308236	WPSGLWDNAOAPMA-UHFFFAOYSA-N	489.326	4.444	30	40	JIEB	
COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)cc(OC)c1OC	1081801573	UAKFGDVXVATPPC-AHUIGUKZSA-N	459.454	4.165	30	40	JIEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O	1531197984	MVWHBKJEXJVUBK-KSEXSDGBSA-N	460.328	4.062	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC	1531296566	IDSCZUBSMDSMHE-WSDLNYQXSA-N	459.300	4.301	30	40	JIEB	
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)c(Br)c1O	679479	OBQYWIYVJGPBCO-KRWDZBQOSA-N	496.155	4.280	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccnc2)cc1	1413529	FADGGPMFXDNZTM-XMMPIXPASA-N	453.498	4.393	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2sc3c(c2c1=O)CCC3	9373471	XYOCWWLSBUFXKD-UHFFFAOYSA-N	456.618	4.414	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	9435332	YADXVYQXJOOLLY-RUZDIDTESA-N	486.524	4.442	30	40	JIEB	
C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)CCC#N)n(-c4ccccc4)c(=O)c23)C1	9442786	OPDQIJODZFAZIK-OAHLLOKOSA-N	452.605	4.036	30	40	JIEB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	12140039	UVOAAKVYKQYWNF-MRXNPFEDSA-N	466.588	4.497	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)s1	13684933	CYTRAGNJKJCCAV-GOSISDBHSA-N	456.955	4.278	30	40	JIEB	
N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2	15881848	JHWZOWSTVDRKMA-UHFFFAOYSA-N	486.018	4.244	30	40	JIEB	
N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1	19961352	LCICXPCQMLLZHW-VXKWHMMOSA-N	463.497	4.316	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3	36618866	IJSLBJGZLCVPGJ-UHFFFAOYSA-N	499.658	4.303	30	40	JIEB	
CN(c1ccc(CC(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1	225985910	GKLFLYCHASBDBU-UHFFFAOYSA-N	453.951	4.412	30	40	JIEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(O)c1	408587888	HQEIUCCOVAYXQS-LBNSCNNUSA-N	452.510	4.406	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC	409311345	FLIPJSPUZPXOFX-UHFFFAOYSA-N	457.372	4.458	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409347640	QIRQVZQMHNVCHD-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC#N	409351955	YAEWURNGMYJDDK-BKUYFWCQSA-N	465.531	4.280	30	40	JIEB	
COc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531150779	QVYLSMLREMKGPA-CFRMEGHHSA-N	457.372	4.413	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1OC	2386545	TVQURTGWBFIMQB-XODNFHPESA-N	486.557	4.058	30	40	JIEB	
COC(=O)[C@@H](/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CC(CC(C3)C1)C2	8385571	JXNIORYWPWFIGP-DHRIGHNFSA-N	451.317	4.240	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	8738642	GWUYUCHSOYDQJD-JOCHJYFZSA-N	464.474	4.182	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1C	8904840	IZAUABXAHAEQQW-JOCHJYFZSA-N	477.492	4.121	30	40	JIEB	
CN(CCC#N)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1	9120691	SCZJVLXPYWCBKC-UHFFFAOYSA-N	463.441	4.417	30	40	JIEB	
Cn1cnnc1Sc1ccc(/C=C/C(=O)c2ccc(/N=C3\NCCCS3)cc2)cc1[N+](=O)[O-]	9127441	ANICGRIBFAMNJJ-YCRREMRBSA-N	480.575	4.485	30	40	JIEB	
CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(C#N)cc1	9328280	ZODYMOGOWYUQCO-UHFFFAOYSA-N	488.400	4.424	30	40	JIEB	
Cn1ccnc1[C@@](CC#N)(OC(=O)CCCOc1ccc(Br)cc1)C(F)(F)F	12736847	DOTQWQOGSNOAJY-QGZVFWFLSA-N	460.250	4.256	30	40	JIEB	
CCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2ccc(Cl)cc2F)cc(C#N)c1=O	32958127	XGAWIOWJSBUKJG-UHFFFAOYSA-N	485.874	4.310	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl	35395966	JYOQBPHZMZXAHI-ZXNZOMRRSA-N	496.000	4.388	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCC(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)CC2)cc1	48278133	VBHDUOVXJHKSTN-PQHLKRTFSA-N	492.623	4.383	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1	102862110	VHTHJHDPRGSCDZ-GHNGSUTGSA-N	482.514	4.246	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(Cl)cc1Cl	408533743	KPOCUOIQNAPHAV-LBPRGKRZSA-N	455.095	4.357	30	40	JIEB	
C=CCn1c(Sc2ccc([N+](=O)[O-])c3nonc23)nnc1-c1cc(Br)ccc1O	408602628	CYAOZSNUGKAPJY-UHFFFAOYSA-N	475.284	4.195	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OCC	409071108	OOFAUDYVXDXBNE-QNGOZBTKSA-N	480.586	4.360	30	40	JIEB	
O=C(O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1	409281997	NSWOCBHMEUHUOW-UHFFFAOYSA-N	467.403	4.428	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(N)=O)c2ccccc12	409300943	BKTXQFLPXWQFNE-UHFFFAOYSA-N	494.393	4.132	30	40	JIEB	
C[C@@H](Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O	409407636	UZSNUHMZNPDDOB-CQSZACIVSA-N	492.875	4.359	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc(Cl)cc1	1528828560	VYNUMGFSKXBGOR-VSYLQIPZSA-N	462.933	4.315	30	40	JIEB	
Cc1cc(C)c2oc(/C(O)=N/c3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2c1	2440834	GALAUPKLHCAKIT-UHFFFAOYSA-N	467.503	4.452	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	4764719	OJCJFXYMQCHQGH-VSUDMRMVSA-N	467.562	4.184	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1OC	4787515	JWFRGYQBBVSKEK-AECOYVPUSA-N	497.588	4.193	30	40	JIEB	
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n21	8425903	JYQRTNWDSYMKLC-WWFXOLRUSA-N	497.620	4.052	30	40	JIEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(O)c(I)c2)C1=O	9233609	LKFYPSNXANIQGV-LZYBPNLTSA-N	462.268	4.105	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	9260410	WOVFDYXLUXNPNI-UHFFFAOYSA-N	473.961	4.226	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	9271540	TYAFDFSPBCZZMA-SANMLTNESA-N	485.584	4.499	30	40	JIEB	
COc1ccccc1N1C(=O)/C(=N/Nc2ccc(C)cc2)C(=O)N(c2ccccc2C)C1=S	16982205	AUTJVWUUEGWEFA-HPNDGRJYSA-N	458.543	4.445	30	40	JIEB	
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1	18227803	RWBFIQFGYFLDPE-UAPGPWSHSA-N	483.546	4.048	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(OC)c2)cc1	20192285	QAUASNNXAMOBCF-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccccc1C	35143120	CIZMOIDETDDVOC-CDNPAEQRSA-N	463.530	4.302	30	40	JIEB	
CCCNC(=O)c1ccc(/N=C2\C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1	59256632	FBZQTCFWVRKPKB-BXVZCJGGSA-N	452.558	4.310	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C	102175333	MVPSTNDPPXDKRO-ZHHPLPSFSA-N	454.542	4.152	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C	102803299	FNVNOMDRBFJXMI-SELCWUDQSA-N	482.489	4.012	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1	102877521	LDMMUZNQRCQRPF-JXQDGVRSSA-N	472.335	4.058	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1	408602861	CYIHVRLOWVPIJM-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702993	ZLKCNMSGJWCXNC-QFIPXVFZSA-N	484.505	4.093	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2cc(C)cc(C)c2)C1=O	408816071	IRDFZZJLVBAUSU-LDADJPATSA-N	471.376	4.462	30	40	JIEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1CC	408931387	KZWUIVFSKYLKCB-JEBQXDLDSA-N	453.564	4.333	30	40	JIEB	
COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1	409188717	FOHWLJAXMGCQAM-FSJBWODESA-N	466.406	4.235	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC#N	409329684	GYYKAGJNIJQNTR-BKUYFWCQSA-N	465.531	4.396	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)OC)c2ccccc12	1531296587	KKXYKZPEZDGRGX-BRJLIKDPSA-N	481.350	4.121	30	40	JIEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	1876372	TXCVFADHVJDSFN-KKMKTNMSSA-N	495.381	4.293	30	40	JIEB	
C=CCn1c(SCC(=O)c2cc3c(cc2Cl)n(C)c(=O)n3C)nnc1-c1ccc(F)cc1	8816125	OQZWOBZQKPYMHE-UHFFFAOYSA-N	471.945	4.089	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	9359456	LSNONDKMORIFLC-UTKZUKDTSA-N	457.910	4.115	30	40	JIEB	
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1	9662012	PNWVTORQHBVUGT-UHFFFAOYSA-N	491.038	4.277	30	40	JIEB	
COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1	9780707	YVGWOWOMKVPNSA-MHZLTWQESA-N	491.551	4.272	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc(C(C)(C)C)cc1	13131451	YIGUVIGHUKEHGK-UHFFFAOYSA-N	462.579	4.329	30	40	JIEB	
CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2CC)cc1	13388865	KZCMHESSHQICJF-NVWMPKGRSA-N	457.552	4.083	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1	20188304	KUXXLSBQODEQIU-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20280656	ZPJSXQBQOZLPBV-OAQYLSRUSA-N	458.580	4.076	30	40	JIEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1c(Cl)cccc1Cl)C2=O	20518846	VDOSYNGBIHOJLS-NDENLUEZSA-N	452.334	4.410	30	40	JIEB	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC	33821836	LTRMVIJAKVNGSJ-NANFOGFDSA-N	497.526	4.089	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	101287159	ANNBZWZNSNNUMY-SBXHHDGASA-N	472.497	4.290	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102867521	VEAJDPQPRDKMOX-FYPOKDMHSA-N	471.557	4.281	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	102879419	WTRYWPJFRXNVBO-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc(Cl)cc1	226693910	XOYMYKYLIUQSAX-KSAKJKBHSA-N	450.922	4.459	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1O	409072526	SLPDEUPKWHNYRG-LFIBNONCSA-N	456.951	4.313	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)C1=O	409083564	SWOMNGRYWWWZMF-MOSHPQCFSA-N	485.533	4.371	30	40	JIEB	
C#CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409273981	BAZNTQCTYKDUEW-UHFFFAOYSA-N	489.713	4.177	30	40	JIEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC	409278214	DEMOXIDCSCXZDH-UHFFFAOYSA-N	456.340	4.485	30	40	JIEB	
COc1ccc(OCCN(C)C(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)cc1	585293189	DIAWMTPTHCOHKI-QFIPXVFZSA-N	492.605	4.102	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N	2252999	OCNGFISUPCEGTA-SMEDBKPVSA-N	464.616	4.128	30	40	JIEB	
Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3ccccc32)c1	8927847	KJMQBRUUFIICIF-ATMJUNJVSA-N	455.510	4.439	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc2c1	9061070	IIYDYKCHOCZRGA-UHFFFAOYSA-N	450.510	4.087	30	40	JIEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(Br)cc1	9158625	ODJPFBRSDRYYNI-OAHLLOKOSA-N	452.102	4.096	30	40	JIEB	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(OC)cc2OC)cc1	9373972	WBTSEBIAJUPUDF-HSZRJFAPSA-N	490.468	4.404	30	40	JIEB	
C[C@@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9378856	COVCRNIFGYANBT-IAGOWNOFSA-N	466.607	4.237	30	40	JIEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccn2)cc1	9403459	HUGWZPUDFNUIIH-AQTDBHCXSA-N	491.529	4.159	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1	9440538	HHDLIAUYDGAVLP-OAHLLOKOSA-N	459.984	4.441	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1	9850286	VKOKHHMOYUZGEV-FGGSVNHKSA-N	459.955	4.497	30	40	JIEB	
CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)COc1ccc(C#N)cc1	12692631	ZNSLHTXMCKSQBJ-UHFFFAOYSA-N	455.312	4.187	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F	15895155	PZYAPSZKCPFZFB-HNNXBMFYSA-N	455.353	4.215	30	40	JIEB	
CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccc(F)cc1	20015381	HRFDVADBQWSJJA-UHFFFAOYSA-N	472.382	4.264	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311914	VGBCFYXDVOQZKI-VRVOZCJNSA-N	489.833	4.491	30	40	JIEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c(C)c1	101650188	SDJXGHAFMACDSC-XGIGFIBQSA-N	493.370	4.498	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(F)cc1	102878544	AVKSHEGEFKLOLC-IYGWJSLMSA-N	466.553	4.303	30	40	JIEB	
CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c1C#N	408750576	OYIPZWZNLXWJFQ-IAGOWNOFSA-N	477.615	4.422	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(O)cc3O)S2)cc1	408761822	HUZQQMFHDWJNLN-PXNMLYILSA-N	466.300	4.156	30	40	JIEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N	408780046	QXHDTYDCHQYQND-CIAFOILYSA-N	487.899	4.466	30	40	JIEB	
N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1	409023604	ZNBBNMPOYVIEJP-WOJGMQOQSA-N	478.327	4.412	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1	4787013	IGVPHLJCKRIXCL-XFEAKLGESA-N	467.562	4.184	30	40	JIEB	
CCn1c(CSc2nc(C)cc(C(F)(F)F)c2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21	11260005	ALJHNBVHGAMTRJ-UHFFFAOYSA-N	483.541	4.193	30	40	JIEB	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	19938501	JFCIWKJBZOPBCN-RUZDIDTESA-N	494.588	4.167	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1	20188895	DRIFINPPLLHONK-OAQYLSRUSA-N	487.394	4.378	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)c1	32506588	IYOLKACRGCGFMX-WEILNZSZSA-N	469.415	4.146	30	40	JIEB	
COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)c1[N+](=O)[O-]	33491236	ADBNOMRCJKICCV-QPJJXVBHSA-N	452.379	4.061	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33743555	FOBZDPSQOYHOJN-GOSISDBHSA-N	493.633	4.186	30	40	JIEB	
CC(C)N1C(=O)/C(=C\c2ccc(OCC(N)=O)c(Br)c2)S/C1=N/c1ccccc1	103685121	CIQDLQQAWOWHHE-JTNUTMTLSA-N	474.380	4.326	30	40	JIEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408729847	JXUXDXRHUDZUFM-JGZDWKDESA-N	486.424	4.197	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	408785320	WIGTUESWRGEYPF-WOJGMQOQSA-N	497.345	4.143	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OCC	409078603	IUGHNXZKTRYIDM-RQNDZEIBSA-N	482.421	4.240	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	409139769	OOKXOOBOAYCQMF-UHFFFAOYSA-N	477.586	4.053	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2F)c(Br)c1	409342660	GYOHDOXLRUPQNW-UHFFFAOYSA-N	468.282	4.465	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4[nH]c(C)cc(=O)c4c3)C[C@H]1C)C2=O	524729526	XGDNBTDXPJWCJV-RYZVSIALSA-N	494.931	4.426	30	40	JIEB	biogenic
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N(CCC#N)c4ccccc4)cc3C2=O)c1	3345758	QEQPEDCAGVJWKR-UHFFFAOYSA-N	481.508	4.208	30	40	JIEB	
C=CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nc2cc(Cl)ccc2c1=O	9085608	ANCJBRPUBZRAGE-UHFFFAOYSA-N	497.964	4.101	30	40	JIEB	
COc1ccc(-c2csc([C@H](C#N)C(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC	9223646	GXRXCRZZXNTYAS-MRXNPFEDSA-N	468.531	4.272	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1	9424776	VRYBXGBZKGUKRG-DEOSSOPVSA-N	457.482	4.245	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	12824687	UTELCUZHXPQQNB-IEBWSBKVSA-N	482.631	4.153	30	40	JIEB	
C=CCN(C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2c(s1)CCCC2	13100754	KBWXXIXAXPMYMX-HXUWFJFHSA-N	459.637	4.093	30	40	JIEB	
CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1=O	13114613	KVHLEJCFMLSKCM-DOTOQJQBSA-N	453.926	4.260	30	40	JIEB	
COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C)cc1	15941004	VVSALRRLTJFTSX-UHFFFAOYSA-N	473.529	4.248	30	40	JIEB	
C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cccc(Br)c2)=N1	62750984	PTXFVDDNMLUNSE-UHFFFAOYSA-N	489.395	4.380	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2[N+](=O)[O-])cc1	78549859	KVYXPGREQIUCJZ-QFIPXVFZSA-N	468.506	4.387	30	40	JIEB	
COc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409295454	QVYLSMLREMKGPA-UHFFFAOYSA-N	457.372	4.413	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409351887	XIBQLECOPBXKQY-UZKOGDIHSA-N	469.655	4.378	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccc(F)cc1	409409154	TVAUKNPCXRLKNR-LATRNWQMSA-N	469.310	4.308	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8915032	HLQSONQCXUCGCL-IBGZPJMESA-N	469.837	4.336	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	9067735	ZCVJKBYTXXCGTE-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C#N)C1	9216730	JPIMSIYFOCUADP-OAHLLOKOSA-N	456.612	4.354	30	40	JIEB	
COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4nc5ccccc5n4c3O)c2c1	9575735	RLGICBGTFDTZAV-UHFFFAOYSA-N	467.529	4.155	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1[C@@H]1COc2ccccc2O1	9585993	UXOUUJUHVKLFMW-QFIPXVFZSA-N	476.558	4.078	30	40	JIEB	
C=CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1N)c1nc(-c2ccccc2)cs1	12697752	BFRTUNKWKLHFSM-UHFFFAOYSA-N	466.567	4.233	30	40	JIEB	
CN1/C(=C\C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)C(C)(C)c2ccccc21	13031466	ZLPANAKULDBOQE-UNOMPAQXSA-N	451.617	4.456	30	40	JIEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(Br)cc4)CC3=O)n2)cc1OC	13551442	XECPTPJTWCXAAZ-UHFFFAOYSA-N	472.364	4.306	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1	13757935	KRHKRVLPJPRSDJ-MUXKCCDJSA-N	464.595	4.448	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC	18119609	LXIYDPZIMAOWJE-HSZRJFAPSA-N	463.534	4.022	30	40	JIEB	
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(N(CC)CC)cc1	19723302	GBFVLHNWHKULQW-UZCJZYLFSA-N	482.621	4.488	30	40	JIEB	
C=CCN(C(=O)Cc1cc(C(C)=O)ccc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	32721551	KUADTGOGITXYHK-UHFFFAOYSA-N	484.599	4.187	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C	102925519	PNMPUQBLQUMTND-LFVOPCPISA-N	496.516	4.321	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)cc1	1531276471	JQLMUXQUYYUUMM-PVLQNKMRSA-N	486.366	4.324	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12	707348	IIDIQRVWHGMZOE-FPMFRTRJSA-N	472.338	4.373	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCc1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F	2403995	VIOILKUICRBNMN-QHCPKHFHSA-N	478.442	4.178	30	40	JIEB	
C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1	6147622	WSEYGFFKULETCB-GFBXTXNRSA-N	457.602	4.212	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)cc1	20149834	RMAWGYKOMOUVRA-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1	22191440	HYGNCFSESSLZBW-UHFFFAOYSA-N	471.380	4.245	30	40	JIEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	22527333	DBDGMYRDBXXGFP-UHFFFAOYSA-N	493.423	4.194	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(C)c1	24080842	FFONVVSDWICTNQ-QHCPKHFHSA-N	454.542	4.453	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	101057216	ZNOLICLNGBVYTO-WOOAAIBNSA-N	480.274	4.379	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1	101287172	USVUMBSARBBLTD-AYWGPLOBSA-N	476.485	4.191	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C	102873770	LTQUVIPCXWPCBO-SELCWUDQSA-N	482.514	4.165	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc(OC)c2)c1	102931948	MPKYRHZTYNIXAF-IMVLJIQESA-N	477.586	4.333	30	40	JIEB	
COc1ccccc1C(=O)/C=C1/SCC(=O)N1CC(=O)N[C@@H](C)c1ccc(C(C)C)cc1	103051605	LNZZWRLYULOZNH-GDQCRLHRSA-N	452.576	4.296	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F	408596654	SPYPCYSUTRTEEN-INIZCTEOSA-N	483.569	4.142	30	40	JIEB	
C=CCNC(=S)N/N=C\c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1	409215636	CRTJEBZWYCHSPG-FMCGGJTJSA-N	495.386	4.171	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OC)c1	409310624	BPDPDCHLWZAPSJ-GJZGRUSLSA-N	486.366	4.495	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)N(CCc3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OC	409336948	RHUFZBAVGHBTBW-JWGURIENSA-N	463.530	4.184	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1	409351312	SNPXUVQCAWHQNI-UHFFFAOYSA-N	479.606	4.257	30	40	JIEB	
C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409357648	BHOLYUJICUTJEY-UHFFFAOYSA-N	468.604	4.415	30	40	JIEB	
C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O	409405117	STGFOVVEZMLIHB-UHFFFAOYSA-N	469.497	4.146	30	40	JIEB	
C=CCn1c(SCC(=O)c2cc(C)n(CCCOC)c2C)nnc1-c1ccc([N+](=O)[O-])cc1	3408468	BRLHXBZWPNFMTE-UHFFFAOYSA-N	469.567	4.469	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1OCC	3655715	XBGWQVJAXRRSHE-FQEVSTJZSA-N	461.499	4.358	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3ccc(OC(C)=O)cc3)c(=O)oc2c1	8765470	RFSLXDPBIYSIAD-UHFFFAOYSA-N	463.530	4.273	30	40	JIEB	biogenic
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@H]12	8790366	QAVKKTGTMMWWSF-QWANNYQPSA-N	469.622	4.300	30	40	JIEB	biogenic
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	9210737	VYCSOSBAZNIFSL-XMMPIXPASA-N	499.007	4.285	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nnc1-c1ccncc1	9778369	MAUJVFZLPDQCGS-HXUWFJFHSA-N	477.590	4.143	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)ccc1O	13123302	HDWLOUQIUSCUEJ-FATZIPQQSA-N	461.470	4.096	30	40	JIEB	
C=C1[C@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132	13359415	BFUCTROUWLSVBH-REWQOFPNSA-N	468.546	4.338	30	40	JIEB	
CN(C)c1ccc(/[N+]([O-])=C/C(=O)c2ccc(C(=O)/C=[N+](\[O-])c3ccc(N(C)C)cc3)cc2)cc1	13402582	UKZIKTKDKGWOGI-LZUTUTKMSA-N	458.518	4.010	30	40	JIEB	
C#CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC	13567255	OZCYJXOTXRGJGS-AKJBCIBTSA-N	471.557	4.263	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20228906	XGCZYZZRVAMNJF-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20262775	CNJAFNYKISMTNR-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)c1ccccc1	32504238	JBGMSSDQHBZTAX-ORQAUUSJSA-N	464.568	4.394	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1	35877314	GDALDTMGNWGZOM-OACQNMCBSA-N	496.000	4.388	30	40	JIEB	
CCN1/C(=C2/S/C(=N\c3ncn[nH]3)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21	100200738	ZFQFLLDJULLKKC-VVLHFALASA-N	464.576	4.378	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	102604464	LMUUSAYYUAWVSM-GHZOWXKBSA-N	463.471	4.001	30	40	JIEB	
Cn1c(CCN2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)nc2ccccc21	218488411	HZSSLXDQWDKUNT-UHFFFAOYSA-N	494.418	4.214	30	40	JIEB	
CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408748946	CWZDOLYNWHRFHW-WSVATBPTSA-N	491.083	4.202	30	40	JIEB	
C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O	408900726	UERINDSAGYHDIB-QNGOZBTKSA-N	450.491	4.105	30	40	JIEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1OC	409013088	MHEPBKJUZRKMTQ-MYYYXRDXSA-N	464.478	4.466	30	40	JIEB	
C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409036310	QXXUNHMEQZQOKE-FCYPAOMHSA-N	497.620	4.247	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	409358202	KSCAGSULXPSDMS-DEOSSOPVSA-N	491.661	4.351	30	40	JIEB	
C#CCOc1c(Br)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OCC	409394219	XIJMGIFTVTVQAA-NDENLUEZSA-N	483.387	4.247	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c2c(c1)OCO2	1531276697	SSNAMYBFAFZVLV-RPCHLKFKSA-N	458.312	4.292	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(F)cc1	9327699	BVEZCWXNMZLCRN-UHFFFAOYSA-N	458.946	4.204	30	40	JIEB	
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	12416528	SNRQEWDWZHYCPQ-ASZHOJRSSA-N	493.588	4.467	30	40	JIEB	
CCCc1nc(N2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2	13609950	BYMKPGGWUWKAMD-UHFFFAOYSA-N	493.655	4.422	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1	20326013	CLBKENZEWUDLKC-RUZDIDTESA-N	494.588	4.167	30	40	JIEB	
Cc1noc2nc(-c3ccccc3)cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c12	25164218	SCCZQTMMCCZBSG-UHFFFAOYSA-N	495.518	4.340	30	40	JIEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1C	89575747	NSIBKXWTECOFLU-UHFFFAOYSA-N	492.597	4.078	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287510	SDISBFOHOCFJDL-JBCNATCCSA-N	461.430	4.082	30	40	JIEB	
C#CCOc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC	408931411	LGYOVMKSLSUHRI-LFVJCYFKSA-N	490.341	4.289	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC(=O)O	409246825	DXYQZQBAZPJYLI-QVAAVVQOSA-N	456.520	4.181	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Br)c1	409288110	CVYZKGHHZXOXRU-UHFFFAOYSA-N	490.155	4.268	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c(OC)c1	409305324	VMRWZYDKHVZEBN-GFCCVEGCSA-N	460.328	4.278	30	40	JIEB	
C#CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531276316	FOGUEDHQOZVTPJ-ZVHZXABRSA-N	483.322	4.304	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)c(C#N)c1C	2746065	XVTYJPRVWJGQRX-UHFFFAOYSA-N	473.352	4.365	30	40	JIEB	
CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2cccnc2)cc1	3345461	JWLHWSQNDUQQBQ-UHFFFAOYSA-N	456.531	4.330	30	40	JIEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	9263529	WSHWVXNZFHZWKJ-UHFFFAOYSA-N	452.536	4.119	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br	9310906	XKINROGJFDHPAV-GZTJUZNOSA-N	455.308	4.297	30	40	JIEB	
Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)c1	9459468	FLDBZKHCXZRHKO-XODNFHPESA-N	466.501	4.329	30	40	JIEB	
C=CCn1c(SCC(=O)N2CC=C(c3ccccc3)CC2)nnc1[C@@H]1COc2ccccc2O1	14117331	JWOKFOUIOZOXIS-QHCPKHFHSA-N	474.586	4.385	30	40	JIEB	
O=C(CSc1nnc(/N=C(\O)CN2CCCCC2)s1)Nc1ccc(Br)cc1	19830923	PSHFKYKTVWJBLL-UHFFFAOYSA-N	470.418	4.105	30	40	JIEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1	20310427	ITNCCGSQGTXEAG-VWLOTQADSA-N	492.616	4.299	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32506241	RDEUORLEBJKXNV-TUBZRUKKSA-N	488.940	4.203	30	40	JIEB	
OC/C(I)=C\[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	97949869	RNWSPHUZWGYRQE-REJIZHKJSA-N	468.000	4.333	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	102858435	YRRSPWGLBIMUAS-AYWGPLOBSA-N	477.517	4.495	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1OC	102864950	GHYIXMTZMZHJQQ-HOGKFDNTSA-N	464.905	4.374	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	102880850	MOOGHVZFWDDXSC-NXLSWJSLSA-N	483.561	4.202	30	40	JIEB	
COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc2c(c1)OCO2	103372127	LIKAFIBTCLNSNW-ZCMVEBIOSA-N	460.353	4.137	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1Cl	408723116	NETPVGPCOUZXJC-UYGQRLCBSA-N	462.933	4.459	30	40	JIEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O	409297888	MVPJYVSPFATMNU-MRXNPFEDSA-N	479.533	4.196	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	409354137	YWWKZCACRUVHNT-JOCHJYFZSA-N	469.655	4.441	30	40	JIEB	
CN(CCOc1ccccc1)C(=O)c1csc(Nc2cccc([C@@H]3CCCN3CC#N)n2)n1	585295071	ZBGDQOQNOBLBJH-NRFANRHFSA-N	462.579	4.093	30	40	JIEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC#N	3359539	JDAWUAJKFCYXKV-UXBLZVDNSA-N	463.515	4.225	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	9065512	HOOKGYWHFDSYGE-NXLSWJSLSA-N	484.568	4.387	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2CC(C)C)cc1	9465150	SQPHVDFLCSWNDZ-UHFFFAOYSA-N	466.523	4.120	30	40	JIEB	
Cc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1	12447492	NHTNAQLMIFYFAV-KEBDBYFISA-N	471.262	4.115	30	40	JIEB	
N#Cc1c(Oc2cccc(N3C(=O)C=CC3=O)c2)cccc1Oc1cccc(N2C(=O)C=CC2=O)c1	15304608	FJJOXHAGEFEGDR-UHFFFAOYSA-N	477.432	4.002	30	40	JIEB	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154648	ASWADGFAXYRXSJ-IUODEOHRSA-N	456.882	4.357	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1	59536160	UOBVGXOVLYFCHW-FOKLQQMPSA-N	454.365	4.384	30	40	JIEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O	97954181	QZVWRVSHADHXOH-GOSISDBHSA-N	453.587	4.054	30	40	JIEB	
O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccccc1	102819553	AXCQFQOORUVFCD-SBGXGKRISA-N	491.544	4.393	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1	224731112	UQWMTNVAXLNFMQ-UHFFFAOYSA-N	478.596	4.174	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(OC)c1O	409201314	LLNDZMOGZOCIFX-MOSHPQCFSA-N	452.532	4.367	30	40	JIEB	
Cc1ccc(NC(=O)COc2ccc3ccccc3c2C=Nn2c(O)nc3ccccc3c2=O)cc1	409354673	BAENIHWLZXQOBZ-UHFFFAOYSA-N	478.508	4.463	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)O	1531234248	QTCVIYZPURVTLV-QYMMWASNSA-N	472.339	4.407	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C	2179574	NAKPTDJLVXCEHR-KRWDZBQOSA-N	491.042	4.432	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N(CC)C(C)C)cc3)nnc12	3294808	RVZZMTLQJPWFJE-UHFFFAOYSA-N	476.606	4.196	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3	3340910	CSUXZMJPWJNWKG-RUZDIDTESA-N	480.659	4.336	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1	3597962	NSQIABPVUFVIOF-UHFFFAOYSA-N	450.516	4.091	30	40	JIEB	
CC(=O)/C(=N\Nc1ccccc1)c1cc(/C(=N/Nc2ccccc2)C(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]	4701125	JZEFQRGYKVGFJU-LMCGJEQXSA-N	488.460	4.313	30	40	JIEB	
CCOc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc(Br)c1OCC(N)=O	9283991	SAXXMYCTFNVMCX-AUEPDCJTSA-N	475.368	4.120	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1	9362781	AVHQGGVHJPELHE-QUCCMNQESA-N	472.335	4.215	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	9446498	HLUZZBOHQMGRNL-YEJXKQKISA-N	477.542	4.352	30	40	JIEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccccc1[N+](=O)[O-]	13839257	NPVOEZOOYXZXPC-FQEVSTJZSA-N	463.519	4.497	30	40	JIEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccccc1C(F)(F)F	14944699	FGSXXPJBZQWKOH-JKSBSHDWSA-N	457.448	4.499	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@H]3c2ccc(C(=O)O)cc2)cc1OC	18199498	MYOFKIVAODJDOG-UZUQRXQVSA-N	459.502	4.392	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC	20150043	PEHDOSCZFDTPAX-NRFANRHFSA-N	487.622	4.087	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)c1	20310767	AHJFQQROENOMMM-DEOSSOPVSA-N	466.578	4.410	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1	20569548	OWICCBYIAMXOGG-XFPJRNFQSA-N	457.954	4.439	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	20609411	KVOBPTPXMJJCEO-YRSQORNKSA-N	489.568	4.442	30	40	JIEB	
CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	30881947	FCEOKURWVSCFTK-GNKBHMEESA-N	479.646	4.398	30	40	JIEB	biogenic,in-vitro
COc1ccc2cc([C@H](C)C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2c1	35335150	PYLZVLAXVLJBDC-INIZCTEOSA-N	451.548	4.061	30	40	JIEB	
N#Cc1ccc(NC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1Cl	39481780	TUAPOBJIQZOXHS-QFIPXVFZSA-N	461.905	4.255	30	40	JIEB	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102076676	OQMIVSKGJCAITR-ONLXDWTESA-N	492.616	4.418	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)s1	102675030	YIXHFXPXJFOVRU-MPQPQKAGSA-N	467.934	4.450	30	40	JIEB	
C#CCOC(=O)c1cc(I)c(OCc2cccc(F)c2)c(OCC)c1	216834185	MBFRMTWLMWWVSA-UHFFFAOYSA-N	454.235	4.198	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1	408629555	DGVRNZGGZSXCTP-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
CCOCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccccc1	408929644	LZHILIXQTMQFPG-JEPJVFCJSA-N	490.965	4.453	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1C	408930452	XIIZIMKUPTYKHZ-DEVVXDGISA-N	491.363	4.267	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)ccc1O[C@H](C)C(=O)O	409011123	MHHQUNMPSGMPSG-HODZNUKPSA-N	482.558	4.330	30	40	JIEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N	409304121	KGERROHQJBWTCO-UHFFFAOYSA-N	481.350	4.243	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC#N	1531292668	ZJZLNHCSZSRESN-ZMOGYAJESA-N	484.310	4.194	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccc(F)cc3)c2c1=O	1099187	VWFMQBNIEOEOHW-UHFFFAOYSA-N	455.536	4.452	30	40	JIEB	
COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nncs3)n2)c1	6176976	LLRPUJVHPLXYKI-UHFFFAOYSA-N	451.455	4.230	30	40	JIEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(Oc2ccccc2)c1	8739084	QPOLKXBOBXYNAW-HIWKEIFESA-N	450.498	4.090	30	40	JIEB	biogenic
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1	8872239	VMSCUMDCOUIBBY-KOEQRZSOSA-N	476.541	4.466	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)c(OC)c1	9357842	YXPXEDUVUJEVCL-RUZDIDTESA-N	489.524	4.205	30	40	JIEB	
O=S(=O)(c1cccc(-c2csc(N/N=C/c3c(F)cccc3Cl)n2)c1)N1CCOCC1	17992414	HCJJEMYGELBPAQ-FSJBWODESA-N	480.974	4.070	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	20133395	DTONMURUYXZEQQ-HXUWFJFHSA-N	457.596	4.079	30	40	JIEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1	32604017	MYHLMLVGQUKFNW-UHFFFAOYSA-N	458.971	4.456	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975512	DYGPGHKLAIUGLX-CULCSUMMSA-N	486.402	4.031	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1	102865063	YBMQUYSYBJJEOY-ZHHPLPSFSA-N	451.519	4.039	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2sc(C)c(C)c2c1=O	103069411	WRLOXSVHKSBWGG-MWQQHZPXSA-N	474.652	4.003	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	205808424	DLSKXOZNZCXOBG-QGOAFFKASA-N	464.971	4.352	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1	408704251	ZALFZVCRHJVAIM-UHFFFAOYSA-N	495.626	4.402	30	40	JIEB	
CCc1ccccc1/N=C1\S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1C	408913337	QAQNEGFZINCBFX-NVZLDUMVSA-N	452.536	4.228	30	40	JIEB	
C=CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC	409056918	FIXBCKMCUVQROK-CDYFAGBUSA-N	483.502	4.490	30	40	JIEB	
CCOc1cc2c(cc1C=Nn1c(C(C)(C)C)nc3ccc(Br)cc3c1=O)OCO2	409282289	NAPCIILRFDJGCH-UHFFFAOYSA-N	472.339	4.466	30	40	JIEB	
C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409305564	NNEXQXQUWGNSBD-UHFFFAOYSA-N	457.284	4.077	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409358208	KQGKMTOQLQLVPU-KRWDZBQOSA-N	484.025	4.060	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1F	409407631	UZLFTRMEEUMMJZ-BYIOMEFUSA-N	460.505	4.283	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3	1251185	YUZBGKYUTURYEY-KRWDZBQOSA-N	455.605	4.472	30	40	JIEB	
N#C[C@H](c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cccs1	2408824	RNCUCLUDKOAPPK-OAQYLSRUSA-N	493.589	4.196	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	9271683	HUDIIXCIGJNKDG-HOGKFDNTSA-N	493.516	4.113	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)c(OC)cc2OC)cc1	12389634	OGPGFLBFYTZVFQ-LFVRLGFBSA-N	478.505	4.084	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(/C)c2ccccc2OC)cc1	35131271	KSXDKHYBJNDITE-HAHDFKILSA-N	470.507	4.249	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c1	102883229	QNXQMMLLFPXFNF-JBCNATCCSA-N	479.330	4.475	30	40	JIEB	
COc1cc(/C=N/N=C2/C[C@@H]3CC[C@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	105534573	NIBRQWLUQHXOSY-WAFPBBJUSA-N	455.599	4.331	30	40	JIEB	
CC[C@@H](C)[C@H](NC(=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(=O)O	118918883	HXJDIWPGVZIJFH-FXQMZRGLSA-N	474.642	4.298	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1	408543937	GEOTYZNBUGXZDU-UHFFFAOYSA-N	463.559	4.272	30	40	JIEB	
N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)N3CCC(Oc4ccccn4)CC3)cs2)n1	585293203	DLRDBCHLZDSXLM-OAQYLSRUSA-N	489.605	4.021	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)C(=O)O	1531283263	RDDMLBPMZUMTKB-IVWKQIGUSA-N	492.757	4.499	30	40	JIEB	
COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1	933970	ODLZATUUFMMQHH-UHFFFAOYSA-N	499.552	4.235	30	40	JIEB	
N#C[C@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1	2440747	QKSFVDMCYSMFOC-OAQYLSRUSA-N	475.599	4.056	30	40	JIEB	
O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1cccc(F)c1	13305292	JZKPQUFCKGWFHZ-LYBHJNIJSA-N	457.246	4.473	30	40	JIEB	
Cc1cccc(NC(=O)CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)c1C	14930958	WVRLYMDOMDXMQA-UHFFFAOYSA-N	461.541	4.231	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)cc2)cc1Cl	16742379	VGNWECSSQNHFIS-NRFANRHFSA-N	459.926	4.362	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2c(C)nc3sccn23)cc1OC	18198311	ARPQBRJZVGLWAU-DJJJIMSYSA-N	477.546	4.108	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(OC)c1	20219862	SHJFBXLTHHELOZ-HSZRJFAPSA-N	478.545	4.370	30	40	JIEB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1	20234329	WEEVNLVTIJBDET-UHFFFAOYSA-N	469.950	4.249	30	40	JIEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccccc3OC)c2C)cc1[N+](=O)[O-]	20762644	CCMMLJVGYGZGMC-CVKSISIWSA-N	450.495	4.311	30	40	JIEB	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)cc1C	59302296	IJWJEPSQDQZXEW-BOPFTXTBSA-N	462.369	4.387	30	40	JIEB	
CC(=O)c1ccc(S(=O)(=O)/N=C(\O)c2c(C)nn(-c3ccc(Br)cc3)c2C)cc1	78564591	GQZUXQDXDVCJTI-UHFFFAOYSA-N	476.352	4.148	30	40	JIEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Br)cc2)C(=O)C(=O)N1CCCn1ccnc1	102529239	QERHMGKHCWDJSR-JBCNATCCSA-N	496.361	4.166	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(F)cc1	104245448	AHJNJJDAZGLQAH-JBCNATCCSA-N	493.362	4.277	30	40	JIEB	
CCOC(=O)/C(=C\N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S)C(=O)c1ccccc1	104303639	WHMIEAOJINUPOU-LTSGFECQSA-N	468.512	4.126	30	40	JIEB	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)Cc1cccs1	253504031	LUHXDMGUHFWMGC-CJBNNBOSSA-N	468.615	4.442	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	409140367	DDROGAZLGJEGBS-UHFFFAOYSA-N	491.613	4.362	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	409147407	WJAVNHKAYUPCAL-WEXFQJRXSA-N	496.317	4.077	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)cc1Br	409284421	RGFJSZQODXGSFD-UHFFFAOYSA-N	481.144	4.080	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O	409310121	QRJSTHJOKOPTKR-UHFFFAOYSA-N	495.171	4.470	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C	409342643	GYBCWJZYDXBUCA-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(F)cc1	409403860	JHOGDUBIMLLKLM-LATRNWQMSA-N	454.885	4.208	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1OC)OCO2	1531234071	GLQJWPXWMVRPND-FOKLQQMPSA-N	458.312	4.121	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1	9260420	WMZRPXUCZZACSZ-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc1Br	9310851	RMUZBNDVTJRRQU-BOPFTXTBSA-N	487.375	4.244	30	40	JIEB	
C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9846701	XZITXSYJQPWUDR-QWHCGFSZSA-N	463.654	4.450	30	40	JIEB	
O=C(CCN(/N=C/c1cccc2ccccc12)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	12628833	GBNQZAHBMXBXKA-TURZUDJPSA-N	488.613	4.464	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1	12629125	GYLKOWNMHRCTML-UAKCKOKCSA-N	498.495	4.377	30	40	JIEB	
COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CO/N=C(\N)c2ccccn2)cc1	12986601	XHFJMACQDQTNRE-AREMUKBSSA-N	479.540	4.258	30	40	JIEB	
COC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc2c1=O	13101800	VXBUYIFJKRGHJL-AWEZNQCLSA-N	468.604	4.147	30	40	JIEB	
Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	17819790	FBWDSXRQASHHNR-JOCHJYFZSA-N	493.585	4.012	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20233473	BFFPHBDTPLKJJD-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC	31157318	HPLALXILNGTIHC-MURYSTIZSA-N	490.593	4.064	30	40	JIEB	biogenic,in-vitro
CCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	102010061	FONXOOKAIPWHAR-SUMGPEMVSA-N	455.551	4.040	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@H]2[C@@H]1CC=CCC1	215863691	VEDYPZLIGYISIT-WINIVTDRSA-N	473.621	4.369	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408594709	ACEYWGOEPMELGU-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)O	1531234246	QTCVIYZPURVTLV-FDMDUGQKSA-N	472.339	4.407	30	40	JIEB	
Cc1ccc(N2C(=O)[C@](NC(=O)c3cccnc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C	2439774	LUHDRIKNZVDJFV-DEOSSOPVSA-N	471.479	4.419	30	40	JIEB	
CN(CCC#N)C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12	3287246	VHMOSEVNBUDUTQ-UHFFFAOYSA-N	452.308	4.193	30	40	JIEB	
CC[C@@H](C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	4683361	QTVVDEMXBHHAHC-IYCVHGOISA-N	474.638	4.015	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC	8451749	UWLWUJPTFMOBJG-PXLXIMEGSA-N	480.542	4.171	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)n(Cc2ccco2)c1C	10021663	BQCAUBUIKOFRRZ-MDZDMXLPSA-N	460.515	4.423	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1	19898563	NGFNQNJAGHWJNA-SSOJOUAXSA-N	483.586	4.317	30	40	JIEB	
CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCOC)cc1	28309504	WFRGTGVVDMOFSQ-CPSPCKPPSA-N	455.580	4.309	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2cccnc2)cc1OC	35147296	ZRNZIKDNBSURHQ-QSWPLXARSA-N	470.525	4.319	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	102169889	SWXSAXJLOBHEGK-IUKMQXEJSA-N	496.579	4.005	30	40	JIEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1ccco1	215737230	PZTBNNBVALMCBD-UHFFFAOYSA-N	459.409	4.297	30	40	JIEB	
CCOC(=O)COc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409031991	IHYXWZHLXYTTED-UMDHDWCXSA-N	499.177	4.114	30	40	JIEB	
N#Cc1ccccc1COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406512	KHQGDWGPGPMHRL-YKTUVVHCSA-N	476.330	4.041	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	9185060	ITGRQPRIFMSSLM-YDJIHCHBSA-N	457.368	4.131	30	40	JIEB	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	16807357	NHEGENQRCNGSOV-FQEVSTJZSA-N	465.550	4.398	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1	19898565	NGFNQNJAGHWJNA-GKVSMKOHSA-N	483.586	4.317	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1	35377236	OUBAYOIXMDBBCD-RWEYRTKBSA-N	490.394	4.404	30	40	JIEB	
O=[N+]([O-])c1cc(/C=N/Nc2ccccc2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	59488829	ZZAWGSMRTVBPAG-WGOQTCKBSA-N	459.506	4.092	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Cl)cc3)ccc2O1	102545186	DHBBHPLEWKDTFH-XTNNDJGYSA-N	477.948	4.372	30	40	JIEB	
COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1	102737993	MMCXEEYTPIYELP-HOIFWPIMSA-N	450.564	4.159	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102861912	ZZHAQHMUYQMHPF-ZHHPLPSFSA-N	468.981	4.046	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1	102884136	ACJXTLNDHWTGFP-YDJIHCHBSA-N	480.542	4.412	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226061855	XPWCCLMIMRJLQA-UHFFFAOYSA-N	498.402	4.345	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	408613989	ZLYJAPXSFMVHLA-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br	408782756	YWHYQCUMUZJCAB-CXUHLZMHSA-N	487.737	4.398	30	40	JIEB	
COC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1OC	409292858	IHMUGQITISEDNZ-UHFFFAOYSA-N	483.480	4.252	30	40	JIEB	
CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4761426	OFPBVLYQKYTPTO-YROCYRMSSA-N	468.594	4.097	30	40	JIEB	
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	8901586	FNZIRBXCMZXZRV-HHHXNRCGSA-N	450.498	4.358	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9135749	WBJRKXRKMOHZDH-AYWGPLOBSA-N	454.542	4.378	30	40	JIEB	
CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1	9311317	ILBKHLJIVOZMET-LICLKQGHSA-N	491.363	4.375	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	9463176	OQNZABAWRWRAML-VWLOTQADSA-N	484.508	4.196	30	40	JIEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]	9631552	QGCXJCXRONRVCG-JUMNCOIRSA-N	467.463	4.415	30	40	JIEB	
Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c1	12799288	DXFSEDNIWDJYCA-UHFFFAOYSA-N	471.590	4.348	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC=C)cc2)cc1	16734490	OJZHKKBRBDKSRG-DEOSSOPVSA-N	463.530	4.431	30	40	JIEB	
N#C[C@H]1C(O)=NC(N2CCC(Cc3ccccc3)CC2)=NC12CCN(Cc1ccccc1)CC2	20673319	CBSHOVYDIOQIJJ-VWLOTQADSA-N	455.606	4.442	30	40	JIEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1O	36478560	OWOYQCXGVGHGMQ-FXBPXSCXSA-N	460.082	4.065	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	101287623	WUOJUTMXNRPAPO-SBXHHDGASA-N	464.562	4.024	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102487097	WVZZVYNPAMYFTF-WOOAAIBNSA-N	469.291	4.380	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccco3)cc2)c1	102886128	JVAIAQYCPKPPIQ-NXLSWJSLSA-N	460.530	4.150	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C	102926070	UVDYNYQJJOZQLL-NPJIAGGLSA-N	496.604	4.262	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	169702915	OUBAYOIXMDBBCD-JGAQIPAXSA-N	490.394	4.404	30	40	JIEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@@H]34)[C@@H]21	253618436	LPSNVXYIFHFTSR-HDIXGYSRSA-N	488.034	4.133	30	40	JIEB	
CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@H](c1cccs1)CN(C)[C@]21C(=O)Nc2ccc(F)cc21	585145652	PBEOIMSKLQGCPF-ZLGYUCEASA-N	493.629	4.410	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCc1cc(=O)n2cc(Cl)ccc2n1	8767052	OLVSMNIIQMUCNA-UHFFFAOYSA-N	453.955	4.305	30	40	JIEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c2ccccc21	12517371	RNRYKCKXWYYSOB-ZHACJKMWSA-N	475.980	4.004	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)nc1C	13569396	NRPRQZZTGNJXHF-OAHLLOKOSA-N	458.492	4.222	30	40	JIEB	
COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1Cn1nc(C)c(Br)c1C	13756112	IKVZJWDWAKRKGV-FOKLQQMPSA-N	457.328	4.464	30	40	JIEB	
C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O	13811072	JOYXRNPUHBPLGX-HKWRFOASSA-N	476.627	4.435	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1	16309945	UUBANRDIPZOSCY-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C	20461399	XVFXAFOTXYSLDF-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c(OC)c1	20575861	KIDJRQLGXIFMFH-NDENLUEZSA-N	474.535	4.391	30	40	JIEB	
CCOc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(\C#N)C(=O)C(C)(C)C)cc1	33410091	XLABONYJHSRDSY-MYQHPHAUSA-N	498.551	4.017	30	40	JIEB	
COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(c4ccccc4F)CC3)C2=O)c1OC	41585456	FZEJKJOURYFERH-XYGWBWBKSA-N	490.531	4.487	30	40	JIEB	
COc1ccc(OC)c([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1	59566454	CVUHANXMVUXKJS-HNXXGLCESA-N	474.517	4.379	30	40	JIEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1	100918156	HJQKAUXUBWDLEK-BVSLBCMMSA-N	476.554	4.406	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102512328	QTIBPTPGXAACRE-YDJIHCHBSA-N	450.516	4.409	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1	102884106	CDRZGXBRCRQWSZ-SOIUSXPSSA-N	456.498	4.036	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409234882	ADSWFFAYHZNGAC-XDHOZWIPSA-N	486.933	4.044	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)cc1	409310569	VVISWEKDRGMIQZ-UHFFFAOYSA-N	486.366	4.326	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Br)cc2)cc1	409356668	GZARBLQFRKTIEP-UHFFFAOYSA-N	450.292	4.326	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	688533	NCKKYHWAKQSZLH-YWZLYKJASA-N	468.893	4.496	30	40	JIEB	
COc1ccc(-c2c(C#N)c(SCC(=O)NC[C@@H]3CCCO3)nc3c2C(=O)CC(C)(C)C3)cc1	1098240	YNLHXHSTKKHXJE-SFHVURJKSA-N	479.602	4.171	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1O	2193080	BLWOCAJHVMWRDD-GZTJUZNOSA-N	485.334	4.257	30	40	JIEB	
O=c1c2c3c(sc2ncn1/N=C\c1cc(Br)cc(Br)c1O)CCCC3	2207648	PVOHQQFCDRBPNB-YXSASFKJSA-N	483.185	4.450	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)/N=C3\N=C4C=CC=CN4Cc4ccccc43)c2)cc1	6250853	DGDYAUJIIHHLKJ-WCTVFOPTSA-N	498.564	4.381	30	40	JIEB	
Cc1ccc(NC(=O)CSC(=N)N/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)cc1C	8446369	ZOJXVFJMSUCBNU-RMLRFSFXSA-N	471.586	4.451	30	40	JIEB	
Fc1ccc(Nc2nc(N/N=C/c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1	8935076	OOWGKJHNBUYTEW-LGJNPRDNSA-N	461.423	4.056	30	40	JIEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)n1	9467039	YXAZBBNXBDITBQ-ZDUSSCGKSA-N	453.383	4.343	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1	9470968	CDVMNLSPJXJYHH-IQMFZBJNSA-N	473.481	4.168	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1	12606990	GNJANCJNBGALPC-HXUWFJFHSA-N	493.633	4.307	30	40	JIEB	
CCOC(=O)N1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)CC1	12622099	OHNRDQHTEGOWIX-UHFFFAOYSA-N	495.945	4.069	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	13427175	NYSGSNCESRAURC-RUZDIDTESA-N	478.589	4.003	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)c2cccc(I)c2)C(C)(C)c2ccccc21	16035457	FOBGOJDYPFPDMH-UNOMPAQXSA-N	461.299	4.329	30	40	JIEB	
N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2cccs2)CC1	33011568	GGYKSHRGKCDRAS-UHFFFAOYSA-N	460.515	4.409	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302331	OPKWLDODSRWIPU-FDYMNBFWSA-N	463.024	4.308	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1	102886613	YSXWXNRZOKHQRA-IUKMQXEJSA-N	478.589	4.345	30	40	JIEB	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	222285260	YAROWSTZZMIUBT-LCCYIKSTSA-N	470.279	4.148	30	40	JIEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(Br)c1	408740477	GGUNBEMIGIEFOK-UWPAOYMWSA-N	495.196	4.286	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3Cl)o2)cc1	408784684	WINVRWJEFNIWAZ-DHRITJCHSA-N	453.882	4.115	30	40	JIEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408812417	MXESDSMFINPQDJ-LFIBNONCSA-N	461.699	4.334	30	40	JIEB	
C#CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409292249	DFAIGDZNCOXXAF-UHFFFAOYSA-N	460.715	4.024	30	40	JIEB	
COC(=O)C1=NN(c2ccccc2OC)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	2334970	JIQWRSXLOPCQTG-QFIPXVFZSA-N	455.561	4.420	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1	9241019	LERYSNNWKJFRJE-IBGZPJMESA-N	478.526	4.420	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)n(-c2cccc(F)c2)c1C	9603947	ANOSRFGQLKYFKR-UHFFFAOYSA-N	479.600	4.158	30	40	JIEB	
Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12	9714929	FMDQLZCTOZVYKR-UHFFFAOYSA-N	488.404	4.301	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1nc2ccccc2nc1C	16310066	PXLJHRVADYMCCD-CVKSISIWSA-N	476.558	4.147	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(C)c1	24081065	ILLUAIRYKYHPDS-QHCPKHFHSA-N	452.526	4.229	30	40	JIEB	
COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC	33821837	LTRMVIJAKVNGSJ-DAMQTCOWSA-N	497.526	4.089	30	40	JIEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O	95597843	BQTYQTOFPALFLJ-UHFFFAOYSA-N	453.587	4.198	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1	102651572	DFVNKKBCEGHVBS-YMMFOPJESA-N	456.498	4.036	30	40	JIEB	
CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[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	118913611	OZDRZGPTHDUNEK-HDFKBUTFSA-N	488.596	4.234	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OCC	409051913	DBMWGSGACDZLQB-JWGURIENSA-N	491.565	4.267	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	409125852	AGMOBAGHGYRZFC-NRFANRHFSA-N	464.905	4.255	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccccc1F	2771922	CWXGFRMYVHMEKA-NSYGIPOTSA-N	465.521	4.386	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C	8997042	XNTOQMYAUOKUSK-SFHVURJKSA-N	464.499	4.030	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(C(=O)OC)cc1	9236038	RXBVGWOMERWTRX-SBXHHDGASA-N	490.556	4.373	30	40	JIEB	
COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)cc(OC)c1OC	9359435	IOUMTFXKMIQJTO-JMIUGGIZSA-N	477.425	4.456	30	40	JIEB	
CCN/C(=N\c1ccc(OC(F)(F)F)cc1)S[C@@H]1CC(=O)N(c2ccccc2OC)C1=O	12411857	QRXLFUFUTVEPGP-QGZVFWFLSA-N	467.469	4.256	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(Br)cc1	13423935	SQKCLIFWVBGPFA-SLNYWTKHSA-N	462.369	4.438	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1C	13583964	CPGZHAORXHFNAR-FQEVSTJZSA-N	463.361	4.450	30	40	JIEB	
O=C1C(N=[S@@](=O)(O)c2ccccc2)=C([n+]2ccn(Cc3ccccc3)c2)C(=O)c2ccccc21	16034822	SFSIQKJNOSFNKT-UHFFFAOYSA-O	470.530	4.072	30	40	JIEB	
N#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1	16044554	YLGQVDDZVXVLBW-UHFFFAOYSA-N	482.370	4.467	30	40	JIEB	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC	33821876	HYTVOGWAHDOHAJ-KWWFCQITSA-N	493.563	4.258	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1	101313978	MHXIPVVEAZFIMY-IUKMQXEJSA-N	484.508	4.040	30	40	JIEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	102737449	YOEWXFFGHVHBCK-WOOAAIBNSA-N	457.939	4.119	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(Br)cc1Cl	408534902	MWHUVYVZECRPSZ-LBPRGKRZSA-N	499.546	4.467	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1Cl	408723558	ZYZSTEDSBRFKSY-XPKVYVDGSA-N	450.922	4.459	30	40	JIEB	
C/N=C1/S/C(=C\c2ccc(OCc3ccccc3)c(I)c2)C(=O)N1C	408845202	LNVJNUHFFJHEFH-BBNBJWFKSA-N	464.328	4.402	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)=O	409281072	MWVKNHZPNWCPCV-UHFFFAOYSA-N	493.155	4.291	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1C#N	409354485	GHLAZPQBKBOAKG-UHFFFAOYSA-N	466.497	4.172	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)cc1Br	1531310200	UGFBLZFNGAVSQP-LSHDLFTRSA-N	495.171	4.470	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)nnc12	3307926	OZQJGPMUZCBBEK-UHFFFAOYSA-N	488.598	4.393	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	8837971	FESZJLPSXVPEPT-XMMPIXPASA-N	474.513	4.276	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OC	8845544	WKNMJEZUUFXUSO-VWLOTQADSA-N	463.534	4.328	30	40	JIEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	9192921	JGKVOJLOPXEYRQ-SIBVEZHUSA-N	490.600	4.044	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	9271977	GTFFDKGOKKTRPM-DYESRHJHSA-N	457.910	4.202	30	40	JIEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21	9833180	GMVLNPYWVKSINM-HNENSFHCSA-N	469.881	4.080	30	40	JIEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC	12408715	ROYAQOKIEQYAGS-BBATYDOGSA-N	454.508	4.136	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)ccc1O	13123301	HDWLOUQIUSCUEJ-LFVRLGFBSA-N	461.470	4.096	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634988	CVXLKUMTHPUXCO-HJBZLIQNSA-N	489.432	4.160	30	40	JIEB	
COCCNC(=O)Cn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N(C3CC3)C2=O)c2ccccc21	33349621	QTIYTTCNJGHRLI-HVSIYQNKSA-N	488.613	4.479	30	40	JIEB	
C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(OC)c(OC)c2)=N1	62750995	YQCIGKOGVHQVBH-UHFFFAOYSA-N	474.970	4.279	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1nc2ccccc2s1	101227676	VEMPADUNRQKGDU-LWYOUWALSA-N	467.532	4.351	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)s1	102368832	PPCZYGOSPZZEOR-WOOAAIBNSA-N	453.495	4.399	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	102881487	RVNRVTJPIMVNHY-SBXHHDGASA-N	499.007	4.273	30	40	JIEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21	408610357	TVZKJJZGIAFVBZ-UHFFFAOYSA-N	465.724	4.226	30	40	JIEB	
O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc([N+](=O)[O-])cc1	408749249	MEHINPNTWZIHKK-NTEUORMPSA-N	451.245	4.091	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12	409319696	KKXYKZPEZDGRGX-UHFFFAOYSA-N	481.350	4.121	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O	409324061	RTOQTQVIEFFXLF-ZDUSSCGKSA-N	488.338	4.027	30	40	JIEB	
CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	409357047	IIBJBGOFILJZAV-UDXLVXBTSA-N	465.505	4.002	30	40	JIEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1c(Cl)ccc(Cl)c1Cl	6143381	NKNCCZBGZMRKLX-LIMNOBDPSA-N	468.728	4.467	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CC)cc1	9846403	XBNFTTKFKMTXPS-FGGSVNHKSA-N	459.955	4.497	30	40	JIEB	
N#CCCN(C(=O)COC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1cccc(Cl)c1	10722912	ODWAQWWXTJEJDN-UHFFFAOYSA-N	473.916	4.298	30	40	JIEB	
C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1	13505971	XQNPYRMYTBDOAW-VWLOTQADSA-N	464.587	4.380	30	40	JIEB	
C#CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC	13567253	OZCYJXOTXRGJGS-YHAMSUFESA-N	471.557	4.263	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccnc2)cc1	13687832	YMBCVBWUNVLTBS-QHCPKHFHSA-N	468.465	4.393	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC	14010694	QNHROZMDABMMKY-NVNXTCNLSA-N	491.725	4.342	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	16732500	CAQKBNITCIANNG-HSZRJFAPSA-N	479.533	4.080	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(Cl)ccc2O)cc1OC	18197752	OVAQTVNTADRHIT-ODXCJYRJSA-N	467.909	4.450	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(CC)CC)cc1	20219494	IRRMDKFLHBXVFH-RUZDIDTESA-N	490.604	4.352	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1OC	20219849	ORTAJOREAAMYKF-QHCPKHFHSA-N	478.545	4.370	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl	20609417	ZMNPDTCLQHCNDW-FEMPBKKVSA-N	452.334	4.170	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635063	GXTFUULHVLVVRF-MGKMZIABSA-N	489.833	4.491	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102644612	STUCLNZQANABFV-IYGWJSLMSA-N	463.530	4.033	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1	102675032	YIXHFXPXJFOVRU-ZVRPETLXSA-N	467.934	4.450	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104175909	JDDIIJRQZTUULI-MRJHHRETSA-N	480.362	4.466	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(Br)cc2)cc1	226025741	MZVKRPKNRJKIQH-UHFFFAOYSA-N	498.402	4.459	30	40	JIEB	
C=CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1cc(Br)ccc1O	408602188	AYLLRWAPSOMJBM-UHFFFAOYSA-N	461.297	4.471	30	40	JIEB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC	408967575	VWKMZKBMLWBYCM-LICLKQGHSA-N	491.363	4.210	30	40	JIEB	
COc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1OC	2207192	VJSPFZYVBNCEED-RWPZCVJISA-N	472.549	4.129	30	40	JIEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1	8836069	YTVAFKLOWUWBNM-OAQYLSRUSA-N	466.969	4.135	30	40	JIEB	
COc1ccc(/C(=N\OC(=O)c2ccco2)c2nccc3cc(OC)c(OC)cc23)cc1OC	9242986	JZRZXLYLVLVQIJ-SLEBQGDGSA-N	462.458	4.472	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	9312177	YMEGUZZVADFHJA-SANMLTNESA-N	485.584	4.499	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1	9440288	HDTRTJLAQXWXPL-OTUJIRSJSA-N	451.548	4.029	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C	16752549	BYKGBAXEOJEOKB-LJQANCHMSA-N	492.484	4.495	30	40	JIEB	
COc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1O	59959530	AOGAFRJUXSCFFR-AUXZNKLVSA-N	460.490	4.076	30	40	JIEB	
CN1/C(=C\C(=O)CN2CCC(C(=O)NCCc3ccccc3F)CC2)C(C)(C)c2ccccc21	70017625	FULYHNIOGSXRDM-ITYLOYPMSA-N	463.597	4.077	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	102882408	FHGDEPNLXDUOMM-AYWGPLOBSA-N	450.579	4.284	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1F	408597123	WNUNSMMZUGKHDN-CQSZACIVSA-N	496.593	4.435	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	409144343	OPFFYAPAQXYKIN-MFJDCNAXSA-N	468.469	4.368	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)O)c2ccccc12	409326942	OZRDEBCUNFHHEJ-UHFFFAOYSA-N	481.350	4.341	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC(C)=O	1531276432	ILSOMTFGFHPOOA-AFUMVMLFSA-N	485.382	4.375	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2055171	WUOOQBZPSCZYSQ-LJQANCHMSA-N	476.367	4.497	30	40	JIEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c1	9531745	UEDKAMUDQRDPHF-UUYOSTAYSA-N	456.447	4.227	30	40	JIEB	
O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	13563529	KUPOTAGFICRNSR-RFMKRLFESA-N	470.437	4.476	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccnc3)c2c1	15920385	CBRSHHLZAGTVGX-SANMLTNESA-N	467.525	4.321	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc(OC)c1OCC(=O)O	16269107	AFJYSUXCVKYWLV-ODLFYWEKSA-N	464.474	4.011	30	40	JIEB	
COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1OC	40284170	SCNSCPKSMNSFLV-DMZKTXOQSA-N	466.469	4.214	30	40	JIEB	
Fc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	59418275	QYSCXTAOJQIWFD-WPWMEQJKSA-N	461.545	4.236	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Cl)cc1	102872174	AFVNZSJHOYXJBX-BUANBSPESA-N	480.996	4.450	30	40	JIEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)cc1	408729884	KNLPSVKXLWCSIE-IDQDRXHYSA-N	473.381	4.140	30	40	JIEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)cc1C	408960974	KQVJYFHTEZNAPJ-UCQKPKSFSA-N	474.586	4.009	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N	409316345	MKTZFFDWALOXBH-UHFFFAOYSA-N	484.310	4.194	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1	409354730	BNKOKGISOSJIAI-UHFFFAOYSA-N	494.301	4.055	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)OC	1531311686	BAOHDNDKMQIXIS-ORIWWDNXSA-N	486.366	4.495	30	40	JIEB	
COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1	2225751	WLGRQAAPNVUKTM-UHFFFAOYSA-N	481.530	4.064	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2727277	AEVPSSRYMXFQQP-OPAMFIHVSA-N	468.531	4.208	30	40	JIEB	
N#Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	3232830	QVPUEUACKIJHFV-UHFFFAOYSA-N	463.833	4.146	30	40	JIEB	aggregator
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2F)cc1OC	8926804	BIIDEEMQHXJFSZ-JOCHJYFZSA-N	471.481	4.066	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	9086247	PCGZKXBBNJBGTM-UTKZUKDTSA-N	457.910	4.115	30	40	JIEB	
C[C@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(Cl)cc1)N(C)C	9126161	ADKLWZFSMZOTQF-MRXNPFEDSA-N	454.987	4.192	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	9244248	SJIPTFWSMAMNRZ-DEOSSOPVSA-N	473.481	4.394	30	40	JIEB	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nc(C)cs1	9261522	DNMANFPJPQASJB-UHFFFAOYSA-N	455.609	4.418	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(=O)oc2c1	13629920	WHHWTBIMAADZKY-UHFFFAOYSA-N	462.546	4.070	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C(C)C)C(C)C)cc1OC	15023262	BYHHZJANVZDISH-DEOSSOPVSA-N	466.578	4.401	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1I	19314525	DWZVZHVVOWYSTF-GOSISDBHSA-N	465.331	4.458	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nnc1-c1ccc(Cl)cc1	23043526	SJFWLSADPAVLRQ-NRFANRHFSA-N	468.026	4.267	30	40	JIEB	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nc2ccccc2c1=O	29355152	JAGGQRGOXKUMGI-UHFFFAOYSA-N	461.547	4.079	30	40	JIEB	
COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)c(OC)c1	33317840	CAUJUMDFWJAWMM-UHFFFAOYSA-N	474.586	4.260	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	100229814	YOLRTDIEYOGEPB-KKTJTWDDSA-N	482.290	4.004	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	100302446	XJWYJRIGKXLOAA-DKCPULKSSA-N	464.905	4.164	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(C#N)c1C	102223783	ONTQXEXMBMROFD-KAJWEHKCSA-N	473.986	4.284	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1	102540811	ZSPQVCWFBCDQTG-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1	102727922	XQZQPICSPMEFGX-WOOAAIBNSA-N	496.516	4.402	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)c1	104232788	MWJPRLQPPHSTEO-NPJIAGGLSA-N	496.604	4.173	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1C	226060978	NRSNLPKBDMMPQX-UHFFFAOYSA-N	463.559	4.095	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1	409086868	XEAYQRQJRHFFEX-IIXWHHGKSA-N	477.358	4.415	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(F)cc3C(=O)O)C[C@H]1C)C2=O	604403873	AZKCZWSFNOQSEH-WYVULQQZSA-N	475.856	4.113	30	40	JIEB	biogenic
CCCCOc1ccccc1[C@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4767524	MGBCAJULMOMBDL-YROCYRMSSA-N	469.578	4.432	30	40	JIEB	
C[C@@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)C1	9309993	PRYKJFYGVOHIRB-QSUUMFCUSA-N	489.391	4.434	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9427102	FZZRIOTUXCDNOU-VOIUYBSRSA-N	476.533	4.037	30	40	JIEB	
COc1cccc(-n2c(SCC(=O)N(CC#N)c3ccccc3)nc3ccccc3c2=O)c1	9509631	QQKUTPARISANIW-UHFFFAOYSA-N	456.527	4.043	30	40	JIEB	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCCN(C)C	10343863	LTJLELKWJLQDAI-MUUNZHRXSA-N	490.648	4.380	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(C)o1	13568459	IMJFSCMVBFVUPZ-SIBVEZHUSA-N	464.562	4.205	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C)o3)oc12	13724009	TWYDQCRGHDPCAM-NRFANRHFSA-N	461.474	4.208	30	40	JIEB	
CC(=O)Nc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1	20575659	HVUOTKNNCMBFJV-MOSHPQCFSA-N	453.545	4.193	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	100874891	PWMHMOXIYIJCOJ-BZZOAKBMSA-N	465.556	4.070	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311440	PAISNHDEKXEGEJ-MALQWJOCSA-N	488.940	4.203	30	40	JIEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102717326	ZEUZOVATSPSBNL-IUKMQXEJSA-N	487.556	4.290	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102868033	BUSLIQYMLWBBDT-NXLSWJSLSA-N	483.561	4.284	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102881173	UNXWWEVPUZHXHK-LFVOPCPISA-N	465.487	4.466	30	40	JIEB	
CCCCCCCCCCCCCCCc1ccc(N)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	104034565	DBYACHHKVMPGEC-VQHLWIOESA-N	481.674	4.081	30	40	JIEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1	222347264	AEQRFIBCXXEWNK-LHHWEHCDSA-N	477.358	4.415	30	40	JIEB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccccc1	226045805	VFYSNTMYHBIBOJ-UHFFFAOYSA-N	489.597	4.388	30	40	JIEB	
COC(=O)c1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1	263628881	DLUOBCVYMOFHFQ-NOPVENIWSA-N	494.310	4.017	30	40	JIEB	
Cc1cc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])c(O)cc3O)S2)cc(C)c1Br	408764560	JGRZCJAHJNJMCS-UUASQNMZSA-N	464.297	4.277	30	40	JIEB	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C#N)cc1	409220568	BOZCXSMYWHHDII-XDHOZWIPSA-N	460.946	4.451	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccs1	4765081	RALJNBDTLUUGNV-BANJIEJESA-N	451.544	4.105	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(F)c1	4767692	VWPJANHYJJQFSP-IGUJJWBZSA-N	493.531	4.061	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1	6136551	UGNJWTZVICPMOE-DEOSSOPVSA-N	456.498	4.434	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1	8818054	QZXDAKRSCGINOB-DEOSSOPVSA-N	474.605	4.470	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9374156	DHCZEWBHZDTEGJ-MWTRTKDXSA-N	451.519	4.024	30	40	JIEB	
CC(C)Cc1nc(N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)c(C#N)c2c1CCC2	9435756	UZBZTZPCBBONCI-UHFFFAOYSA-N	452.002	4.055	30	40	JIEB	
N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1	9438595	RMNRIKSOAVXKHZ-GOSISDBHSA-N	453.593	4.225	30	40	JIEB	
C=CCN1C(=O)/C(=C(\S)N(CC)c2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	11859585	BYPPWDATEMCKEA-WFAAQJSFSA-N	473.645	4.427	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NCc1ccccc1	14134161	LBJTYHWUVQFEHM-UHFFFAOYSA-N	490.416	4.109	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C	33668232	ZNPCLDFTJIWJSU-UHFFFAOYSA-N	493.633	4.299	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	35877295	RZROCUYZRCVMSS-CFSSXQINSA-N	478.010	4.249	30	40	JIEB	
Cc1cccc(C(=O)N[C@@H](C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)C(C)C)c1	39658743	NKQZBVMIIVKKBO-JOCHJYFZSA-N	467.591	4.133	30	40	JIEB	
N#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccccc2F)C(=S)N=C1O	59136449	RLNOQVFZFUFSHR-JLHYYAGUSA-N	460.284	4.162	30	40	JIEB	
Fc1ccc(COc2cccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2)cc1	59418276	IBYHUBDSRXANPC-WPWMEQJKSA-N	461.545	4.236	30	40	JIEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316628	XLVGKORBZOOFMB-WHFQQUSYSA-N	463.024	4.308	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1	102921467	SEUXQQCRRPZVCH-JHGXHUTESA-N	477.633	4.098	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C	104185384	MYGSWCUHTQULGG-UYTDBDHRSA-N	454.529	4.234	30	40	JIEB	
O=C(C[C@H]1S/C(=N/C2CC2)N(/N=C/c2ccccn2)C1=O)Nc1cc(Cl)cc(Cl)c1	108846400	JZEGUQSHUCGCTG-PYOMTTJRSA-N	462.362	4.214	30	40	JIEB	
C#Cc1cccc(Oc2ccc(-c3nn([C@@H]4CCCN(C(=O)C=C)C4)c4ncnc(N)c34)cc2)c1	207124650	SFTPIUYKBLYRKF-HXUWFJFHSA-N	464.529	4.199	30	40	JIEB	
CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@H]1c1cc(OC)c(OC)c(OC)c1	408987159	DURIKHXHDHWCMR-QFIPXVFZSA-N	481.574	4.355	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)ccc2OCC)S1	409079758	LGMUWBLDDLUJQC-PTNGSMBKSA-N	468.369	4.196	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(OC)c1OC	409155337	QSHAFQHMSNRMDN-UNOMPAQXSA-N	456.495	4.246	30	40	JIEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O	1752941	VLALTFMFZNEFLK-ZMOGYAJESA-N	450.292	4.422	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2scc(-c3ccccc3)c2c1=O	2642486	SYSSJKXEZRCRGG-UHFFFAOYSA-N	476.583	4.141	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cc(OC)ccc2OC)cc1	9271290	BFRCCJSYTDWMOJ-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
C=CCOc1ccccc1CN(C(=O)CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCO2	11621673	UJFQQCAFKMGOTR-UHFFFAOYSA-N	493.589	4.407	30	40	JIEB	
C=CCn1c(SCC(=O)N(CCC)Cc2nnc(-c3cccs3)o2)nc2ccsc2c1=O	12642400	QJDRWROILJEISZ-UHFFFAOYSA-N	487.632	4.286	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCCc3ccccc32)c1	13068853	JFZOVDOOINPMPN-UHFFFAOYSA-N	485.565	4.425	30	40	JIEB	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCO)C3=C2C(=O)CC(C)(C)C3)cc1OC	13509689	ACHSRVTUQWKFFI-UHFFFAOYSA-N	453.579	4.382	30	40	JIEB	
COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1	13758328	MMCXEEYTPIYELP-HYFFOGBASA-N	450.564	4.159	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Br)c2)c(OC)c1	16973311	NQQBLCCDGKQWRU-FPTDNZKUSA-N	481.350	4.474	30	40	JIEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccccc3)c2CO1	18126233	MENAUTYUOYPZKF-UHFFFAOYSA-N	452.558	4.434	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(OC)c1OC	20134481	VLLKCKBIDYOCFA-QHCPKHFHSA-N	482.577	4.023	30	40	JIEB	
O=C(N/C=N/OCc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	95932665	URVFBJHHVGTGSH-UHFFFAOYSA-N	476.286	4.399	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	102804905	RFLDJSVZNPQNTL-ZHHPLPSFSA-N	482.533	4.396	30	40	JIEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1	226084354	DEYRLIRWNPVXSS-UHFFFAOYSA-N	455.923	4.224	30	40	JIEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O	409064219	CQLRVUVHEIDXDI-NTEUORMPSA-N	459.305	4.309	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409362342	UFFHMYNOUDQYDR-OAQYLSRUSA-N	493.589	4.020	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)O)c1	1531226859	LJFYVZJUVHGDJB-FIKYGGOLSA-N	472.339	4.236	30	40	JIEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C	9313001	JZZBAGFPKWFNEU-QHCPKHFHSA-N	481.549	4.220	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4ccccc4F)n3)c2)C[C@@H](C)O1	9361014	QROUCVNDHVFNSR-KUGFSFKLSA-N	474.583	4.193	30	40	JIEB	
C=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F	9582728	NHDHWWJQPFCGCT-OAHLLOKOSA-N	454.527	4.078	30	40	JIEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1OC	12421079	KXBOJELPUNHLIB-UHFFFAOYSA-N	496.589	4.060	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2	12683356	NUHPXYLMSRPZOY-UHFFFAOYSA-N	487.990	4.278	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccccc1	13137469	BSJODPUSJHFHGN-UHFFFAOYSA-N	497.646	4.037	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	14135044	NJFVKMWDAQITBB-NFJKTXFASA-N	458.311	4.199	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O	16666454	PMIZUBUJONGECY-JXDROGBKSA-N	485.631	4.345	30	40	JIEB	
C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(C(=O)OCC)cc1)c1ccc(OC)c(OC)c1	16856859	BJKJWFWHUAJNAP-UHFFFAOYSA-N	480.561	4.025	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCCN(C)C)c1	20309114	ZMRUBUMZTYBJKD-QHCPKHFHSA-N	460.530	4.084	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(C)c1	24081067	ILLUAIRYKYHPDS-HSZRJFAPSA-N	452.526	4.229	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317085	MIFDRWPYUWXSNJ-CBZXYCRVSA-N	477.051	4.309	30	40	JIEB	
C/N=C1/S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C(=O)N1C	101499427	QIPVOQXRHPDYAT-OPZVMXLVSA-N	461.337	4.258	30	40	JIEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	102500297	JBXGIYDLYSKNRL-GHNGSUTGSA-N	478.726	4.389	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O	102715352	GPCGVMSUBFIDGE-NPJIAGGLSA-N	496.604	4.260	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735230	LFRYLGLIMKRIDW-SOIUSXPSSA-N	458.514	4.291	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC	102884677	AKHYMLJSYXCBKE-SBXHHDGASA-N	496.604	4.112	30	40	JIEB	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1cc(Cl)ccc1Cl	226855647	FGPBQQWGBTWLLE-UHFFFAOYSA-N	495.296	4.056	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	8739849	OLYPSRJHKYROHV-NPJIAGGLSA-N	496.604	4.260	30	40	JIEB	
COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2)cc1	9448116	OXKCEEGZNKMNPU-UHFFFAOYSA-N	462.535	4.142	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC[C@H]3c3nc4ccccc4s3)CC2)cc1	9642295	VMRUCKZMSMWWCY-QFIPXVFZSA-N	494.642	4.322	30	40	JIEB	
CN(C)[C@H](CNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)c1ccccc1	13095679	OZTKNRBOZVGEMH-JOCHJYFZSA-N	497.624	4.046	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1	20057721	PVBVSXDYNNVVCB-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	35183274	XYGQTZZDLYXSKU-QHCPKHFHSA-N	451.482	4.480	30	40	JIEB	
C#CCOc1ccc(CCNC(=O)[C@@H]2CCC(=O)N(CCCC)[C@@H]2c2ccc(OC)cc2)cc1	58162706	ZHMZIIUJUWQENI-XNMGPUDCSA-N	462.590	4.146	30	40	JIEB	
O=C1O[C@H]([C@H](C(=O)/C(O)=N/c2n[nH]c(=S)[nH]2)C(=O)c2ccc3ccccc3c2)c2ccccc21	73353188	VFDIEXPTWUSPAD-PXNSSMCTSA-N	472.482	4.188	30	40	JIEB	
C#CCOC(=O)c1cc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)ccc1Cl	96193511	TXLJGSVCZPAEQS-UHFFFAOYSA-N	466.881	4.044	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101287859	QFSJFHRPFACTFJ-AYWGPLOBSA-N	471.469	4.177	30	40	JIEB	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	102009788	MGBCAJULMOMBDL-FQQGMQMYSA-N	469.578	4.432	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1	170412035	FQAPNCGQVBFKLJ-QHCPKHFHSA-N	469.534	4.106	30	40	JIEB	
NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1	409281424	MHXLCDXBJOBTOA-UHFFFAOYSA-N	472.888	4.209	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OCC)c1	409325404	YHQRPAZNHPTYGP-UHFFFAOYSA-N	469.339	4.295	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(Cl)cc2)cc1OC	409407757	HGLYNGIMWKAFSQ-UHFFFAOYSA-N	499.976	4.257	30	40	JIEB	
Clc1cccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1	8872728	COKJFTQPBCQQFN-YDZHTSKRSA-N	488.777	4.314	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC	9271435	MDKIJWAGTOALPN-IUKMQXEJSA-N	496.604	4.255	30	40	JIEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c([N+](=O)[O-])c1	9441599	MHLFTXBNHJMYGN-TWMRLEJJSA-N	480.502	4.357	30	40	JIEB	
CCOc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3sc4c(c3c2=O)CCC4)cc1	9544954	IHLHKQNNHMETSH-UHFFFAOYSA-N	494.642	4.379	30	40	JIEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1	12631794	SPBKWSUFENOPMQ-UHFFFAOYSA-N	498.552	4.186	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1	20057722	PVBVSXDYNNVVCB-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20264181	OISLKHNMZKXXTR-HSZRJFAPSA-N	470.541	4.153	30	40	JIEB	
CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1	23079927	MCNBEQPJQJYOSN-DEOSSOPVSA-N	457.486	4.474	30	40	JIEB	
C[C@H](OC(=O)CCCOc1cccc(Br)c1)C(=O)N(CCC#N)c1ccccc1	36204236	HORSTMISGRLWLC-KRWDZBQOSA-N	459.340	4.487	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C	102528876	ZQZYDCBSKSAHSR-NXLSWJSLSA-N	450.579	4.466	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	102858415	YNUISYBVTIBNIU-CJJGVWJISA-N	486.568	4.263	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1	102876236	CNONGDKJLFDDEA-JEFHYQBXSA-N	473.481	4.012	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC	408766409	QCVOEDYJMCNJGW-SFQUDFHCSA-N	455.308	4.161	30	40	JIEB	
CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409284609	VCAFBYCXTKLYFZ-UHFFFAOYSA-N	494.504	4.097	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)cc1Br	409324444	UGFBLZFNGAVSQP-UHFFFAOYSA-N	495.171	4.470	30	40	JIEB	
Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2	2220298	HCVOMWOBZHFBAX-HSZRJFAPSA-N	460.452	4.305	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1ccncc1	6599400	GPUPARNACRIBSK-UHFFFAOYSA-N	457.581	4.112	30	40	JIEB	
CCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccc(Cl)cc3)C2=O)cc1	8397403	YKVAONSOELLEEP-RUDKWAFVSA-N	458.971	4.442	30	40	JIEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C	9073659	AXLIPNOTRZCOGJ-HSZRJFAPSA-N	481.593	4.072	30	40	JIEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1	9130421	CRBYNWDVAQBOMH-NRFANRHFSA-N	469.534	4.480	30	40	JIEB	
COc1ccc(CCn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccncc2)cc1	9307406	HYICQWSZANRZLT-OCSSWDANSA-N	489.539	4.131	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC	9370570	GUYHPMIXRGZSOL-DEOSSOPVSA-N	472.497	4.445	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(C(=O)O)ccc2c1=O	13147692	IKURKBLSVWGDHK-GFCCVEGCSA-N	477.464	4.419	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	15934750	JMJWSAHSDDBMRD-BVZFJXPGSA-N	487.556	4.274	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1	20081979	KQUMVNQJOOQWMB-OAQYLSRUSA-N	475.372	4.294	30	40	JIEB	
C=CCSc1nc2ccccc2n1CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	23853884	AEJPGPBLCQYCCW-UHFFFAOYSA-N	450.564	4.351	30	40	JIEB	
N#C[C@@H](C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc(-c2ccccn2)cs1	48361538	ODSZSNKKSYJZLD-RNTFSAEZSA-N	478.599	4.094	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311913	VGBCFYXDVOQZKI-GSXJYVHKSA-N	489.833	4.491	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccccc1	104706060	VSGXXAPBRRBXLQ-CFUZTRMHSA-N	481.346	4.178	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl	409291103	BXLSXKCLYOIRRB-GFCCVEGCSA-N	492.757	4.333	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(NC(=O)c2ccccc2)c1C	409305400	MPKXORBPQSMHKL-UHFFFAOYSA-N	492.377	4.406	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409346405	KICBAGOOHIAGMC-OAHLLOKOSA-N	455.971	4.339	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	409353005	ZVIJMVLQCIIYSH-NRFANRHFSA-N	455.628	4.051	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409355320	JYLFDUJWFNCWOG-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	1531326544	CRVZYBFNUGIUPB-LCRYFQBLSA-N	473.283	4.192	30	40	JIEB	
COC(=O)[C@@](NC(=O)Nc1sc2c(c1C#N)CCCC2)(Oc1ccc(F)cc1)C(F)(F)F	3669039	YFEOYGIBLXQNPQ-LJQANCHMSA-N	471.432	4.270	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1cccs1	8442103	PVCAVFNZEAPGGI-CYBMUJFWSA-N	484.632	4.357	30	40	JIEB	
N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	8980303	GXZCXSHMSQLTBB-QFIPXVFZSA-N	455.562	4.439	30	40	JIEB	
C=CCN(C(=O)CCc1ccccc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9593117	KJKOZPGGLAJIDP-UHFFFAOYSA-N	456.589	4.374	30	40	JIEB	
Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)c1	11915006	ZQMPFNSMBGPLKY-UHFFFAOYSA-N	487.006	4.477	30	40	JIEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C	13146205	FFEPMFILTZAHFF-IBGZPJMESA-N	485.606	4.174	30	40	JIEB	
C=CCc1ccc(OCC(=O)Nc2ccnn2Cc2ccc(Br)cc2)c(OC)c1	14637532	SKZPWXHKDPRIMH-UHFFFAOYSA-N	456.340	4.449	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)cc1OC	18198449	BAAWQOXGMYXPKT-IVZQSRNASA-N	481.350	4.474	30	40	JIEB	
COc1cc(OC)c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br	35656684	DVMOVVLEFHSQCM-IJMXOOHRSA-N	477.336	4.398	30	40	JIEB	
CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1	57095831	PNLGHJFQVQOFHW-HLGQQVFSSA-N	462.369	4.438	30	40	JIEB	
C#Cc1cccc(NC(=O)CNC(=O)NCc2ccccc2-c2ccc(Cn3ccnc3)cc2)c1	72271055	VOJVTTMCBNXCNZ-UHFFFAOYSA-N	463.541	4.018	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1	102508639	IYDVOKHASQMHRT-NHFXJNLRSA-N	450.516	4.491	30	40	JIEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1	102879581	OCWUCPIGVLWPBF-ZZIWUOEGSA-N	474.605	4.448	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O	409148524	QGTBRNABVWULJS-BKUYFWCQSA-N	491.569	4.069	30	40	JIEB	
C=CCc1cc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc(OC)c1O	409202877	SWRALLTYKFATKQ-PKAZHMFMSA-N	467.533	4.091	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(Cl)c1	409295248	QIWGTOSTIWHOSN-GFCCVEGCSA-N	492.757	4.197	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	863527	HULLWOGLYCFPGN-XDHUDOTRSA-N	478.501	4.147	30	40	JIEB	
CNc1nc(N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)nc(Nc2ccccc2)n1	8809829	SSLVWYICUWBRDT-CFRMEGHHSA-N	460.454	4.280	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1	9139581	VQEAFHAACIISGE-ZVHZXABRSA-N	484.534	4.476	30	40	JIEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	12409979	ZDPQOFSWVWFFKL-JEOXALJRSA-N	454.508	4.136	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccnc2)cc1Cl	20150127	OVTMHYJZCLXLQU-JOCHJYFZSA-N	471.985	4.444	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3cccs3)N(C3CCCCC3)C2=O)cc1	33734330	FMSNIPUWYKKOCJ-RWUVGJFLSA-N	491.660	4.407	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	102929053	QNLZKKMHJNYIIV-CJJGVWJISA-N	492.616	4.318	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@@H]21	106536539	DYIKFHWQXJRIJE-NXNJFABFSA-N	494.507	4.284	30	40	JIEB	
C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC	107867644	DPTNXJUCCFLLIX-JJFYIABZSA-N	451.704	4.112	30	40	JIEB	
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(Cl)c(O)c(OC)c1	138619071	JKOJYISGDMYYBG-AROABOAQSA-N	491.968	4.009	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(OCC)cc2)SC1=S	408571983	DQWFELHEJLVXPK-ZHZULCJRSA-N	454.573	4.490	30	40	JIEB	
Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	409136420	YVYKUWQWAZFENC-SFULVENUSA-N	454.442	4.114	30	40	JIEB	
COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I	409175343	XNYQQHLBHAEMSL-RQZCQDPDSA-N	476.295	4.408	30	40	JIEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(N(CC)CC)cc3)c(C#N)c2=O)cc1	409193109	BWLHSNGGIYDKQR-SXGWCWSVSA-N	458.518	4.218	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)=O	409323996	QMPPLAGCFSUFPF-LBPRGKRZSA-N	487.310	4.388	30	40	JIEB	
C#CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC	1531163124	MJCMEPQGMCDQJD-ZVHZXABRSA-N	454.324	4.014	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	828338	XZAHUDXDUCBUOK-ZKKFKWFVSA-N	458.311	4.199	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3	2333304	NLTCOTQMLRODLT-GOSISDBHSA-N	485.631	4.481	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)c4ccc(C#N)cc4)nc3c2)cc1	3305042	ONPDRUBHIRERNS-UHFFFAOYSA-N	479.539	4.484	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C	8468424	XALHTWOOJIPFFB-IBGZPJMESA-N	493.541	4.123	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	9470231	FMLWVXNMQYBUMH-DEOSSOPVSA-N	486.480	4.187	30	40	JIEB	
C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(CC)c1	12643086	ZXZDTVKRLFOWJU-UHFFFAOYSA-N	483.663	4.035	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1	20133023	SAQQPOHVEIJYJD-FQEVSTJZSA-N	469.335	4.335	30	40	JIEB	
COc1ccc(/C=N/Nc2cc(Br)c(O)c(Br)c2)c(C(=O)O)c1OC	20392692	UYKRULDLLUMHLD-FBCYGCLPSA-N	474.105	4.079	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506370	AYPMUFXZSMQHOI-LKPYKVMKSA-N	488.940	4.203	30	40	JIEB	
Cc1cc(C)n2nc(CCCNC(=O)c3cc(-c4ccccc4F)nc4onc(C)c34)c(C#N)c2n1	32913231	PBRFAUFEUYZGMU-UHFFFAOYSA-N	483.507	4.231	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101317106	XPPCGEPGWJYBEM-ASOIDBRSSA-N	456.633	4.046	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1	102865245	XCQQKPHHRMOGJK-YDJIHCHBSA-N	450.516	4.403	30	40	JIEB	
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)NCCc1ccccc1	222930211	JCHFIJTUQTWKKR-UHFFFAOYSA-N	475.570	4.024	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC	408568597	IBXXIXUXXDVTSD-JOCHJYFZSA-N	468.535	4.105	30	40	JIEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC=C)C2=O)cc1OC	409096639	LOYMJXCFMLVNHS-UVTDQMKNSA-N	457.289	4.087	30	40	JIEB	
CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409300267	VLGHUOFEYYHBKA-UHFFFAOYSA-N	465.691	4.310	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC)c([N+](=O)[O-])c1	409320568	BMKVUGUJDXOYBK-UHFFFAOYSA-N	489.326	4.309	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)nc1C	1481162	UGEOEZSEMQCBMG-SFHVURJKSA-N	466.490	4.469	30	40	JIEB	
CC(C)CN1C(=O)[C@](NC(=O)CCc2ccccc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2333025	PIVMMSKMUKBVGD-QHCPKHFHSA-N	450.501	4.178	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2	2470578	YXGYURBOZZOZSQ-JOCHJYFZSA-N	450.520	4.278	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/c2cccs2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8817194	CRJFADGEIIXCTC-XKYMITNMSA-N	451.555	4.352	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C	8921218	SAMMFZLIRNOLIZ-HSZRJFAPSA-N	481.593	4.072	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)c(OC)c1OC	9053550	DRENXVXTUZNKBU-XKZIYDEJSA-N	482.510	4.405	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9244296	VHRPXXGWNHGVQX-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9846699	XZITXSYJQPWUDR-OLZOCXBDSA-N	463.654	4.450	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(C(F)(F)F)cc3)nc12	12552740	DJAPTIGOPLCBTQ-UHFFFAOYSA-N	459.497	4.474	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Br)c2)cc1OC	18199073	RHGLPOAMHDWBAB-SZNDQCEHSA-N	496.365	4.056	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O	20461063	LSLWMDPPBZSLMI-VWLOTQADSA-N	496.604	4.356	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1	32639401	AVEDSXRXYHYZSU-QNHADNRKSA-N	474.913	4.274	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@]34[C@@H](CC[C@@]5(C)O[C@H]53)[C@H](C)CC[C@@H]24)CC1	61997581	GIBRBGJBXZRMRN-VBYMOQCZSA-N	459.030	4.296	30	40	JIEB	biogenic
CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1	102206492	UOTMKOJWHKRQBN-QYQHSDTDSA-N	476.510	4.154	30	40	JIEB	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102523383	ZRVSZEQWTGRQKU-RKKARLDVSA-N	460.442	4.238	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1	102882904	UOTOFGPPOLRFDI-NHFXJNLRSA-N	450.516	4.403	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1	102883033	JYZRSMFCDLPWCU-MOBKVPTQSA-N	487.936	4.424	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1ccccc1Br	408589528	LPGYDHVNBBILLG-IOESMUPDSA-N	464.363	4.244	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	408703610	UQLQTEUIHRMKOZ-UHFFFAOYSA-N	475.998	4.073	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC	409078601	IUGHNXZKTRYIDM-FMNVXAMXSA-N	482.421	4.240	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N	2247895	XZRUUKCSFUXGOK-JWGURIENSA-N	492.670	4.390	30	40	JIEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	9046383	UUFVOIONVWYPEX-HSZRJFAPSA-N	478.980	4.364	30	40	JIEB	
COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1O	9195228	PCJUVLOZLFDTHW-FBCYGCLPSA-N	451.091	4.436	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	9358846	MGVALWJBXOJGQK-DEOSSOPVSA-N	482.577	4.110	30	40	JIEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1	9833542	YETLWSJEPQQVOX-YBEGLDIGSA-N	466.300	4.287	30	40	JIEB	
CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	17271195	JLNOCKVQKAOTMD-GOSISDBHSA-N	471.579	4.252	30	40	JIEB	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	44136278	HESCAJZNRMSMJG-LZXFBEBJSA-N	493.666	4.087	30	40	JIEB	in-vitro
CCCCCCCOc1ccc(/C=c2/sc3nc(-c4cccnc4)nn3c2=O)cc1OC	97956815	UBZHSFHNYUIJBX-RCCKNPSSSA-N	450.564	4.119	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1C	102864099	MFFOQBQLRGMNMV-YDJIHCHBSA-N	463.361	4.294	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	102865300	GAWAAZITCKRBNI-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2OC)cc1	102925366	SWHVYESPLFTUND-YDJIHCHBSA-N	450.516	4.403	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccc(Br)cc1	408587469	GENBKZLYQOGVOJ-KJECIWMJSA-N	464.363	4.244	30	40	JIEB	
CCOc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)cc1OC	409041297	UOPWMJKLJOFJCV-GEVRCRHISA-N	488.141	4.412	30	40	JIEB	
COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O	409300785	BJELJHPJJHPLOB-UHFFFAOYSA-N	456.414	4.314	30	40	JIEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)s1	409334600	HNSMFNXPLDQBHL-ZFCGCGTISA-N	454.371	4.298	30	40	JIEB	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC(=O)c2ccc(Br)o2)cc1	715349	MVZNPPRHVPKOGS-HYARGMPZSA-N	477.336	4.272	30	40	JIEB	
COc1cc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc(OC)c1OC	2118509	ALORPIIEFGTICC-UHFFFAOYSA-N	479.514	4.106	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	2190865	UQMVTHCNMGSTEE-MWTRTKDXSA-N	469.559	4.014	30	40	JIEB	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3cccc(C#N)c3)n(C)n2)cc1	8635905	OUKHBGMGQJMTHH-GPUOULLFSA-N	483.620	4.024	30	40	JIEB	biogenic,in-vitro
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1	8837457	ORGYBXALYVPUTL-MRJHHRETSA-N	475.372	4.137	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccnc2)nc1C	9160380	ABMMLXQHUMNZAL-LJQANCHMSA-N	493.541	4.203	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C	9236690	QDYIAAHFKCYNOP-QHCPKHFHSA-N	495.620	4.246	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2CC)cc1	9763431	FMZOGSLPCRUBGW-UEAMBXKFSA-N	459.955	4.497	30	40	JIEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccnn2Cc2ccccc2Cl)nc1C	10454177	DXQLFLRLBFUQNK-UHFFFAOYSA-N	469.954	4.067	30	40	JIEB	
CCOc1cc(/C=N/n2cnc3ccccc3c2=O)cc(Cl)c1OCC(=O)NCc1ccccc1	13915604	LMVQXEQTEKJINV-FJEPWZHXSA-N	490.947	4.026	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	14133405	SQFRSPCVVWXLGY-UHFFFAOYSA-N	452.536	4.035	30	40	JIEB	
C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1)C12CC3CC(CC(C3)C1)C2	15395867	MDQVMAHVLLQXTL-KMMQNZHGSA-N	477.630	4.475	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC	16737080	AMBCHTZIKTUBAZ-LCCNJJIFSA-N	478.526	4.351	30	40	JIEB	
Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C	25095037	BJMDUONZDSRFBM-UHFFFAOYSA-N	468.565	4.082	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S	26642411	ZUHQKKVFOGPVBH-PDGQHHTCSA-N	456.501	4.210	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cc1	32990979	BZSJZYVGNWSRSY-UHFFFAOYSA-N	499.976	4.453	30	40	JIEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O	58882350	OIJFZHJDFXOFNV-XHPQRKPJSA-N	496.563	4.302	30	40	JIEB	
O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1	100822378	ZKBSNQCJEHRCRN-QOMWVZHYSA-N	466.902	4.409	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccs2)nc1C	102726666	OXARCYNSLOEVDY-DPEHCCBOSA-N	458.492	4.065	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735200	NFUWFYIAGJRJEI-NEMSTITPSA-N	469.541	4.093	30	40	JIEB	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102891512	WJKBVKRUQIQBFD-IUKMQXEJSA-N	495.572	4.485	30	40	JIEB	
Oc1nc(=N/N=C/c2cc3c(cc2Br)OCO3)n(-c2ccccc2)c2ccccc12	408729336	AXMFFNNYRCJMAZ-WYMPLXKRSA-N	463.291	4.157	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O	408811655	OCJOIIJUVFQGCO-NTEUORMPSA-N	494.128	4.434	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(F)c1	409404963	FMHXEVRNEJVKDN-WZBLMQSHSA-N	469.856	4.107	30	40	JIEB	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)C3CC3)cc1)=C2	524729989	QHRIEUSOSDCDRI-UHFFFAOYSA-N	499.361	4.247	30	40	JIEB	biogenic
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1	2194414	KSIICDINWMUTQX-RUZDIDTESA-N	483.597	4.303	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2scc(C3CC3)c2c1=O	3443514	LRXONUKQOQSYLK-CYBMUJFWSA-N	469.588	4.412	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	8441471	KLBGPSXXUCGIIV-HYBUGGRVSA-N	479.529	4.004	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O	8834273	FFLHGPCXZXISMU-IPVOUAOMSA-N	485.612	4.279	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1	9315710	VARZYLXUIFLCLZ-UHFFFAOYSA-N	477.586	4.129	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	9380480	CXVXMTIRHJEUNI-XMMPIXPASA-N	483.561	4.416	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9462969	CQWGNHIIKWHVHA-OAQYLSRUSA-N	461.430	4.239	30	40	JIEB	
CN(Cc1ccccc1Br)C(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1	9725674	MRDHXMKCEQKTFH-UHFFFAOYSA-N	498.402	4.071	30	40	JIEB	
CCN/C(=N\c1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	18033408	WQCDLWNSNVZLKN-INIZCTEOSA-N	450.333	4.251	30	40	JIEB	
COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1OC	18198830	SATCJFVNLVBBBN-QFIPXVFZSA-N	479.562	4.013	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	20230252	KBJZWZZBEHIMHW-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20265236	RMHZGYIVIHBPAL-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)NC(=O)N[C@H]1c1ccc(OC)cc1	36612874	HCBPRPGNCQPUAF-IBGZPJMESA-N	488.516	4.171	30	40	JIEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101308110	VGZCUOSDNMQQJT-ZOSJIXFGSA-N	477.007	4.452	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1	102714258	JNZBCVFPMNJNQH-AYWGPLOBSA-N	453.535	4.249	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	102858526	YKJANQMZLXTUPF-IBOXJLQUSA-N	499.526	4.224	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	102929511	URQNTRNHZBYPAK-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(O)c(I)c2)cc1	408738063	MNQTZARRLPXVLF-FRKPEAEDSA-N	462.041	4.114	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Cl)c1O	408930625	ZRQCWQRHNQRWSG-ZOVWXIRQSA-N	459.955	4.125	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)OC)c1	409310626	BPDPDCHLWZAPSJ-LSDHHAIUSA-N	486.366	4.495	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1	409312485	LTJUXOUXZYUBSY-LLVKDONJSA-N	475.299	4.177	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409404781	LZJIEWULINRBSH-KRWDZBQOSA-N	486.484	4.184	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409405180	MZDMXAJKMCNCSH-CVKIWWORSA-N	487.512	4.052	30	40	JIEB	
COC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	409406252	WVJOKQFEUAALIJ-UHFFFAOYSA-N	477.904	4.160	30	40	JIEB	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O	2060989561	RLQLKSBGJRKCRK-OPBJJBMDSA-N	458.595	4.135	30	40	JIEB	
N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N	8884360	TXASODMWKNKNGM-UHFFFAOYSA-N	459.318	4.314	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1	9012545	ZFBDBLTTWDCKQI-OAQYLSRUSA-N	493.362	4.433	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Br)c2)cc1	16700823	TWFJFGJZGSCHOX-HXUWFJFHSA-N	474.351	4.463	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1sc(N)nc1C	16755337	OAKWGOOCGSNZAO-UHFFFAOYSA-N	454.503	4.228	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(I)c3)c2C#N)C1	22718126	TZQBGSDQBWISQX-SNVBAGLBSA-N	481.384	4.476	30	40	JIEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN([C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1	32937646	NXBPEAJEBZEZCM-DLBZAZTESA-N	498.509	4.333	30	40	JIEB	
C/N=C1\S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)N1C	100248859	ZDOCJKHODZHDNI-DJCUXYOXSA-N	472.364	4.440	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102511100	QQSPHTSHFSPCPG-GOBJLOIFSA-N	457.914	4.012	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCc1ccccc1	102521916	BHWMWFBVDVGHFU-CZNAVJSXSA-N	486.568	4.263	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	105757509	DABCDCRBWJMRFF-JYRZSHBFSA-N	475.517	4.427	30	40	JIEB	
O=C(COC(=O)CO/N=C1\c2ccccc2[C@@H]2C=CC=C[C@@H]12)Nc1ccc(OC(F)(F)F)cc1	137881458	RPWKIQCJWQLYMN-IFWNUKHPSA-N	472.419	4.327	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1	408797121	GFAQMEVVCZZWKY-JJIBRWJFSA-N	454.482	4.497	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC(C)=O	409291170	OXJMEVDBPKCWTR-UHFFFAOYSA-N	478.730	4.191	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409330158	JQJDREFNUOYPFG-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1	409349382	QNWRPSUTXZIFRZ-UHFFFAOYSA-N	481.852	4.132	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2ccc(Br)cc2)c1	409408786	ZJCBYXNCDALIHN-IDPBPBMLSA-N	451.320	4.169	30	40	JIEB	
CSCC[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O	3282004	NTWOYZULTFBLNB-UGSOOPFHSA-N	453.589	4.101	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)Nc2cccc(C#N)c2)cc1	3350828	AEVXBLUGWWDIJD-VWLOTQADSA-N	475.570	4.274	30	40	JIEB	
COCCN1C(=O)/C(=C\c2ccc(O)c(I)c2)S/C1=N\c1ccccc1	9311565	RRSXNCSSNNVYAN-CUNGHOPLSA-N	480.327	4.247	30	40	JIEB	
CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc2c(c1)OCCO2	13475631	OOIZNOPOZOZBRI-BEIQUOEZSA-N	455.561	4.460	30	40	JIEB	
N#Cc1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCCCC2	13572889	XSJSPIMEZISOCO-JKSUJKDBSA-N	498.699	4.126	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N1c3c(cccc32)C(C)(C)CC12CCCCC2	14162393	UGYWNLYZVIWRIQ-GDLZYMKVSA-N	490.600	4.426	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2cccc(OC)c2)cc1	16729735	MKELVQLRIBFUDZ-FQEVSTJZSA-N	478.526	4.454	30	40	JIEB	
COc1cc(C)c(CC[C@](C)(O)C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C	20113868	NVEGRGPHFDIFQK-DFHRPNOPSA-N	465.590	4.274	30	40	JIEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	20227786	JVAKUFYDVJQIAC-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(=O)oc2c1C	20592247	XNUMMGHYOFEENJ-UHFFFAOYSA-N	476.573	4.378	30	40	JIEB	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCN(C)CC3)c2C#N)cc1	20813201	MHQTYAFFHAVFRM-UHFFFAOYSA-N	458.587	4.162	30	40	JIEB	
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccncc1	21722593	XHLIOXWBKRVWCY-HHHXNRCGSA-N	470.529	4.278	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl	35395968	JYOQBPHZMZXAHI-LAECCNGNSA-N	496.000	4.388	30	40	JIEB	
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1	64985933	AVLDXQTWPMCSMF-VWLOTQADSA-N	478.570	4.463	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	102169307	COBAUMVAVDNXTO-HOGKFDNTSA-N	456.608	4.465	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccnc3)cc2)c1	102708251	DMVCWFMSVYSQQQ-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1	102877116	WDNDFPSFPQYLJW-NEMSTITPSA-N	483.520	4.419	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC	102884049	NZFJQXGFNCQKQG-SELCWUDQSA-N	486.571	4.474	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1Cl	102927628	MLRVSQFIXPLXTQ-MRJHHRETSA-N	469.925	4.349	30	40	JIEB	
COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1[N+](=O)[O-]	408729060	CLIYUNOVFBPXJP-BUVRLJJBSA-N	451.504	4.101	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O	408995864	FIXCMHXDPMJWQS-BOPFTXTBSA-N	459.907	4.347	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1	409146319	SKSAVJAQBHEDPP-JOCHJYFZSA-N	467.493	4.268	30	40	JIEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)C1=O	409157750	VTLBMOBDJINEBM-KEBDBYFISA-N	474.450	4.451	30	40	JIEB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=C2/N=C3C=CC=CN3Cc3ccccc32)cc1	3170714	WZGQTUIVCZBTRR-AZPGRJICSA-N	476.602	4.382	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccs1	4765044	RALJNBDTLUUGNV-JSVDNDDVSA-N	451.544	4.105	30	40	JIEB	
C=C(CC[S@](=O)c1ccccc1)C[C@H](CC(=C)COC(C)=O)S(=O)(=O)c1ccccc1	5553373	CJWSZNPDFZTJON-AYWVHJORSA-N	460.617	4.483	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1Br	8396210	IYHKQHKTMFAUKZ-LCYFTJDESA-N	460.191	4.196	30	40	JIEB	
C(=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)\c1cn(Cc2ccccc2)c2ccccc12	8438257	CDWLFEVQCGBULK-VUTHCHCSSA-N	496.619	4.148	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1OC	9046432	OIYQIDHYKRSKJL-JBCNATCCSA-N	472.969	4.121	30	40	JIEB	
N#Cc1oc2ccccc2c1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12	9703772	KAYSXXVLJALOAT-UHFFFAOYSA-N	492.520	4.382	30	40	JIEB	
COc1cc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc(OC)c1	20558909	NCCUCFZOAKPHHC-HZHRSRAPSA-N	450.516	4.190	30	40	JIEB	
N#Cc1c(-c2ccc(Cl)cc2)nc(SCCCCN2C(=O)c3ccccc3C2=O)[nH]c1=O	28616619	MYXMNAOLBFGDNQ-UHFFFAOYSA-N	464.934	4.130	30	40	JIEB	
N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1	29093634	GKQLSWWOLXYRST-JOCHJYFZSA-N	499.442	4.452	30	40	JIEB	
Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)c1	55393754	KFRNETSONZYYES-AREMUKBSSA-N	497.624	4.299	30	40	JIEB	
C#CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)c(OC)c1)CCC2	95547423	RCBORCUPNHFTIG-CYVLTUHYSA-N	470.525	4.035	30	40	JIEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101308096	VGZCUOSDNMQQJT-UTBQXENNSA-N	477.007	4.452	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	102704268	QSEFQENQHRDETN-MOBKVPTQSA-N	476.485	4.185	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC	409078626	IXJRKKNISFRRPY-VBKFSLOCSA-N	465.955	4.261	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@H](C)C(=O)O)ccc2ccccc12	409281222	MAPMNYRFOUBZFM-CYBMUJFWSA-N	480.318	4.355	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(OCC)c1OC	409360613	QMZACPCLTRMLKX-XSFVSMFZSA-N	458.580	4.117	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1	409408006	OLZYEMAZESXLLR-LATRNWQMSA-N	496.317	4.077	30	40	JIEB	
Cc1cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c(O)c([N+](=O)[O-])c1	1839007	YETOJGQDBDHSQC-BUVRLJJBSA-N	450.520	4.383	30	40	JIEB	
Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c1	2409867	FJKXYEXMZNEGQU-VWLOTQADSA-N	483.597	4.303	30	40	JIEB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1	9391513	UQQAWPNBWHEBPV-UHFFFAOYSA-N	488.679	4.452	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9422248	OARLDOCOHXWXBQ-SQXXYWAZSA-N	472.632	4.100	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(Cl)c2)cc1	9763860	WTPAQNLSFJJYBM-NRFANRHFSA-N	482.945	4.079	30	40	JIEB	
CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)c1	9846325	LSDDQYHSWHRTRR-HLGQQVFSSA-N	462.369	4.438	30	40	JIEB	
COc1cc(NC(=O)c2cccs2)c(C(=O)OCc2cn3ccccc3c2C#N)cc1OC	10024023	OZNOGKLOTPCOAK-UHFFFAOYSA-N	461.499	4.499	30	40	JIEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCc5ccccc5C4)o3)cc2)C1	12421278	BPFSELSGKGCFJN-GOSISDBHSA-N	462.575	4.197	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(I)cc2)ccc1O[C@H](C)C(=O)N(C)C	13137726	XCYCIXUVFIKOGU-KXCGHJCSSA-N	493.341	4.442	30	40	JIEB	
C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@H]45)[C@H]23)cc1	13815210	QTABPQLVEKSAJS-PUGIJZQRSA-N	466.896	4.219	30	40	JIEB	
COc1cc(/C=C2\S/C(=N\c3ccc(C(=O)O)cc3)NC2=O)cc(Br)c1OC	15932001	GXQVMWPLULMTAN-DHDCSXOGSA-N	463.309	4.056	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(CC)cc2)cc1Cl	16733464	FTKCNBKXOJZYHE-JOCHJYFZSA-N	456.970	4.441	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	102710538	ONUCJLVQRSOLNJ-YDJIHCHBSA-N	465.531	4.269	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1	102713209	BGBNOIAQNRPSSS-MRJHHRETSA-N	487.394	4.220	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1	102881290	PAWGHLCTHHOFNB-SBXHHDGASA-N	465.594	4.188	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1	104236260	RRNJWJPAZSYOAP-NXLSWJSLSA-N	458.514	4.037	30	40	JIEB	
CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	408728758	SYSPPOZIXBKUNF-NSIFAMOJSA-N	465.505	4.038	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409124405	HHTVRBKSTRFORR-YBFXNURJSA-N	484.486	4.032	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	409357717	QYSYTXXLCMZCKU-JOCHJYFZSA-N	469.655	4.441	30	40	JIEB	
COc1ccc([C@H](NCc2cc(O)n3ncc(C#N)c3n2)c2ccc(C(F)(F)F)cc2)cc1	1652999086	SNWRABMYUKLBKQ-OAQYLSRUSA-N	453.424	4.213	30	40	JIEB	
COc1ccc(CCn2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccco2)cc1	2419678	ZKDJMYNRFRUUDA-RWPZCVJISA-N	464.485	4.021	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	8836987	ICYVWRCAIBSLHJ-NXLSWJSLSA-N	466.578	4.244	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9065014	KMDNWBMIVJXNRJ-XMMPIXPASA-N	475.545	4.348	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9420023	YSKXAYGOABZNDQ-OMMKALBJSA-N	464.653	4.437	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)n(Cc2ccc(F)cc2)c1C	9465639	VZBRJULEMFHAFO-UHFFFAOYSA-N	493.627	4.217	30	40	JIEB	
C=CCN(C(=O)CSc1nnc(-c2ccccc2F)n1N)c1nc(-c2ccccc2)cs1	9684902	CSKYMOOQXFDCJP-UHFFFAOYSA-N	466.567	4.233	30	40	JIEB	
CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)c1	9846326	LSDDQYHSWHRTRR-DVCONVQISA-N	462.369	4.438	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2OC(F)(F)F)nnc1-c1ccoc1C	12859920	SNSAVESMXDFCMJ-UHFFFAOYSA-N	452.458	4.340	30	40	JIEB	
CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O	14558523	SAMXBYLRDCRTCV-LBSYJMIRSA-N	475.969	4.450	30	40	JIEB	biogenic,in-vitro
C=CCOc1c(I)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OC	15018653	XCPWTRJMIBOQOF-FOKLQQMPSA-N	492.317	4.032	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1C	17196555	DEUHXUXYHCLZCM-DEOSSOPVSA-N	466.578	4.410	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)c1	32507607	YRRQMTHMIMVKSD-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F	33803839	ZKQKZYCDYAEJNL-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	95483810	OJKKAPSSTBWOSG-XMMPIXPASA-N	493.535	4.488	30	40	JIEB	
CN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1N1CCCCC1	100257721	NRWWZUNKEGQAEX-XIEYBQDHSA-N	485.610	4.186	30	40	JIEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1	102892242	QETOEYWJALGRFZ-CRJQIMHWSA-N	478.589	4.172	30	40	JIEB	
CCOC(=O)[C@@H]1C[C@@H]2/C(=N/Nc3ccccc3)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1	219774773	GXNXXHROQMIQFH-IILWDQTDSA-N	469.607	4.348	30	40	JIEB	
N#Cc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1	226006909	XCCDGMNEHMBLME-UHFFFAOYSA-N	476.396	4.283	30	40	JIEB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)Cc1ccccc1	226066765	MXXPUUWDLARMAZ-UHFFFAOYSA-N	469.950	4.050	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCN(CC)CC)CC[C@]4(C)[C@@H]3CC[C@]21C	257173150	DVOZSEJSZPBEPC-LXAHCGRRSA-N	483.697	4.144	30	40	JIEB	
CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	409013597	MWNNPIXNWLWXND-TUSGNJAQSA-N	456.520	4.180	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O	409145721	ROICTXRRLWIFLH-LICLKQGHSA-N	461.287	4.255	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531105178	WEKSXNSAWGBIGI-CFRMEGHHSA-N	483.322	4.259	30	40	JIEB	
Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2ccc(C(=O)N3CCO[C@H](c4ccccc4)[C@H]3CO)cc21	1772820539	BFUYKHPXWBXKQQ-KAYWLYCHSA-N	491.551	4.168	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1	649173	FJTZMUWOGWHFBM-CLOONOSVSA-N	491.540	4.025	30	40	JIEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1	2246019	NQDMUCLIBOQWPW-KBVAKVRCSA-N	478.556	4.338	30	40	JIEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12	2409326	ATQVJZUXNJOAFF-CCVNUDIWSA-N	464.957	4.247	30	40	JIEB	
COc1cc(/C=N/n2c(S)nnc2C(F)(F)Cl)ccc1OCc1ccc([N+](=O)[O-])cc1	2791998	HKNOQYDLDNZSHY-LSFURLLWSA-N	469.857	4.233	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	8779287	ZHIGLUXAWSGQPE-QGZVFWFLSA-N	484.555	4.481	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1	9273546	BJXBWCRLQIHJAM-JBCNATCCSA-N	475.372	4.137	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc([C@@H](C)CC)cc3)C2=O)ccc1OCC#N	9295835	OPUUKLFWIMWDMK-RZKQZQCBSA-N	463.559	4.332	30	40	JIEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1OC	11859877	HONDFYREOJCUPU-ZVDOUQERSA-N	487.604	4.095	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(Cc2ccc(F)cc2)c1C	12567638	USQXGXVWXQEXHB-UHFFFAOYSA-N	452.559	4.213	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)N(C)C	12633029	VUHYFIHAEWDQJY-KPKJPENVSA-N	475.383	4.277	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20064508	ZIVRTHFBNAIBOQ-HSZRJFAPSA-N	468.981	4.203	30	40	JIEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCn1cnc2sc(C)c(C)c2c1=O	32912904	JRHABGNDLLFWSX-UHFFFAOYSA-N	459.531	4.471	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33568969	UIKTWVYBJHFKBD-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
C[C@H]1CCCCN1c1nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc(Nc2ccccc2F)n1	59639373	SRTPWXCTVZNTQP-DSKMXOTJSA-N	494.487	4.216	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2C)cc1	100112176	KHKQCIFWWRTALX-MNIOXQSLSA-N	497.907	4.231	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2OC)cc1C	102510699	KBTHVVAYYTXUEJ-NPJIAGGLSA-N	496.604	4.174	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCCC)cc1	102559434	XHSOHPQCNWZRKZ-QPJICYPMSA-N	455.551	4.042	30	40	JIEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c(OC)c1	102962365	BIELPHVQEYZNTG-BCSIRWHNSA-N	497.617	4.460	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	226693922	XOYMYKYLIUQSAX-FWUUEGHSSA-N	450.922	4.459	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)N1C	408929582	LEVGKFASVPFFAQ-OPZVMXLVSA-N	492.351	4.477	30	40	JIEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O	409076167	YXQIUBNSBRIYRX-UHFFFAOYSA-N	453.535	4.132	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1OCC	409105154	JJNUSNLCZHOBKJ-KGENOOAVSA-N	463.534	4.052	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4nc[nH]n4)c3)C[C@H]1C)C2=O	524731224	OPOXINYGOQRBNC-YYUOZPCZSA-N	480.908	4.061	30	40	JIEB	biogenic
CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)s2)cc1	1441373	NASNFHVQDRJWNB-LJQANCHMSA-N	460.646	4.492	30	40	JIEB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1/N=C/c1ccc(OCc2ccccc2)c(OC)c1	3296479	TZIHOGCUNAKGQP-OVVQPSECSA-N	496.585	4.054	30	40	JIEB	
COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)[nH]c(=O)c1C#N	9234555	WWSGKMHRYAROSI-QPJJXVBHSA-N	469.837	4.172	30	40	JIEB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	9464523	TZYPTJFHBYHFHQ-UHFFFAOYSA-N	491.525	4.239	30	40	JIEB	
CC1(C)[C@H]2CC=C(/C=N/Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])[C@@H]1C2	14358943	DMMOUGSBZRBCMP-PZVVGEJSSA-N	484.534	4.484	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1	16805730	YVCZTUDPTFBLKJ-DEOSSOPVSA-N	464.562	4.180	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1	20231569	GSXSBBYDDXTOQP-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OC	32109619	IRGWVZZATCASQK-DEDYPNTBSA-N	452.532	4.416	30	40	JIEB	
CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)c(OC)c4)CC3)c2c1	44167607	LBAKQNNQUGCHEE-UHFFFAOYSA-N	460.534	4.377	30	40	JIEB	
N#Cc1ccc(OC(=O)[C@]23CCCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1	58405960	QEYJREICUIYMEC-MHZLTWQESA-N	451.482	4.033	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C	102525695	MCOVXEFHIXAMFK-UYTDBDHRSA-N	472.519	4.455	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	102545666	JACHZLBPHHMBAT-NXLSWJSLSA-N	496.604	4.256	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1	102897005	HRQCPWKFKGVHHW-NPJIAGGLSA-N	471.557	4.034	30	40	JIEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cccc(Br)c1	408535648	OIUQHEJKMMKVPR-AWEZNQCLSA-N	454.202	4.069	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccccc1Cl	408593588	QKYALYAUHVRILI-YBFXNURJSA-N	470.909	4.024	30	40	JIEB	
CCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=N/c4ccccc4)c4cc(F)cc2c43)CC1	584906177	FLUMCQCLNAESJS-BYNJWEBRSA-N	476.552	4.243	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	4762740	XPNVYAOLPOXRMS-PNDGYVOYSA-N	496.560	4.474	30	40	JIEB	
CCOc1ccccc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2ccccc2OCC)c2ccccc12	4946362	DHLMCOWSYCMFJH-HJTNQMAYSA-N	454.534	4.163	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	8400941	TYPLWLUENVQJGH-QHCPKHFHSA-N	477.634	4.308	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1	8415727	CSQSGZUUTNONMR-AMDXRBSFSA-N	489.568	4.409	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1	9616701	LTBSRRZCIWRODH-UHFFFAOYSA-N	477.586	4.157	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc2c(c1)OCCCO2	9666879	XEMZQFBPRPABNG-UHFFFAOYSA-N	455.511	4.319	30	40	JIEB	
CCOC(=O)c1c(C)[nH]c(/C=N\NC(=S)NCc2ccco2)c1Cc1cccc(Cl)c1	96840143	FKWKVLBLWUTYEQ-MXAYSNPKSA-N	458.971	4.335	30	40	JIEB	
CCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2cccc(OC)c2)n(C)c1=O	101462266	ASWBJOQCZBIXOA-UHFFFAOYSA-N	453.587	4.198	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	102368724	ZXNAENJFIMGSEC-NXLSWJSLSA-N	499.007	4.271	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1	102508649	IYDVOKHASQMHRT-YDJIHCHBSA-N	450.516	4.491	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102858063	LMWHYHFRVPYRFP-ZHHPLPSFSA-N	473.485	4.401	30	40	JIEB	
C=CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408565001	GZUXYODRUQOVIU-NQAVQENRSA-N	484.350	4.068	30	40	JIEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1	408693929	CBXDNNKMYJOOFO-UHFFFAOYSA-N	468.531	4.322	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1O	408844091	BABDWKDNZBZCAZ-LICLKQGHSA-N	455.308	4.166	30	40	JIEB	
COc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C	524735139	YSRXBKMYGKXEKN-QGZVFWFLSA-N	453.495	4.139	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O)c([N+](=O)[O-])c1	1531342786	MORABXBCHAZQIM-FSJBWODESA-N	489.326	4.396	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1	648549	OOFFREDBQXTZBD-IBGZPJMESA-N	474.307	4.085	30	40	JIEB	
COc1cc2c(cc1OC)C1=CC(C(F)F)=C/C(=C3\C=C([N+](=O)[O-])C=CC3=O)N1C(C)(C)C2	3771100	ADDHJFVNSLKQIP-ZPHPHTNESA-N	456.445	4.440	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	6601831	MHQKNPDPJAFNGT-HSZRJFAPSA-N	462.477	4.407	30	40	JIEB	
COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(Cl)cc4)n3N2C(C)=O)cc1OC	8601814	ZRDORWGQXPCUGS-UHFFFAOYSA-N	470.938	4.164	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C	8837938	UIVNAAQXCXGZIM-XMMPIXPASA-N	495.620	4.462	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	9019886	YQKVHCFDGFYTCM-XMMPIXPASA-N	498.645	4.392	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(C(C)(C)C)cc4)n(C[C@H]4CCCO4)c3nc12	9222971	PEYPKKQCIVRQAE-VIRAWTEISA-N	495.583	4.047	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312386	MJWXKPWCJVMOCZ-OSPHWJPCSA-N	463.530	4.190	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC	9354342	VBRDNCVIKWRMJI-SSOJOUAXSA-N	495.572	4.422	30	40	JIEB	
COc1cc(C#N)ccc1OCC(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C	9378726	DIIIVMHXWXKVQW-UHFFFAOYSA-N	484.455	4.381	30	40	JIEB	
CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	9456487	RIERSXPBXADXFR-HXUWFJFHSA-N	494.500	4.347	30	40	JIEB	
CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	12876785	QDYQITIXFSXAGV-HLRHFADPSA-N	478.676	4.441	30	40	JIEB	biogenic
C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	14866524	NIEXUUSGBGIONH-OAHLLOKOSA-N	494.411	4.106	30	40	JIEB	
CCCCc1ccc2[nH]cc(CC/N=C(/c3ccc(F)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	16957052	JTJSNWYHPDSHNZ-OLFWJLLRSA-N	476.552	4.348	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(Br)c1	20308975	ULFJBXRSONWXBB-IBGZPJMESA-N	493.785	4.338	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20310750	ZNMABZLGLSVSAA-RUZDIDTESA-N	496.604	4.418	30	40	JIEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1	22110626	XDCLCXQAJPCYAO-UHFFFAOYSA-N	464.751	4.475	30	40	JIEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1	23005558	OHSABXWXQOUCQG-IBGZPJMESA-N	494.617	4.009	30	40	JIEB	
O=[N+]([O-])c1ccc(/N=N/C(=N\Nc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1	28294455	JRGMGOUYMLOYNE-FACDVXMNSA-N	454.424	4.444	30	40	JIEB	
C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cccc(Br)c2)=N1	57401497	NUIBIXQNFUWHNP-UHFFFAOYSA-N	459.369	4.371	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	100175881	XOYMYKYLIUQSAX-GDKYQPJLSA-N	450.922	4.459	30	40	JIEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304962	UOCQHEOTHIBQIF-AWGDHOFPSA-N	496.585	4.462	30	40	JIEB	
CCN(CC)c1ccc(/C=N\n2cnnc2)c(OCc2ccc(I)cc2)c1	409063458	LDYJECFPUUZUSX-MSXFZWOLSA-N	475.334	4.190	30	40	JIEB	
CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1Oc1ccc([N+](=O)[O-])cn1	409209277	FBUJQWKLJFXZBR-ZRGSRPPYSA-N	462.466	4.348	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1	409282481	HCPOJDUULVUEQG-UHFFFAOYSA-N	478.730	4.281	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC	409303763	HWRKZEKCUOSKPV-UHFFFAOYSA-N	454.324	4.014	30	40	JIEB	
CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@H]1c1ccc(OC)cc1OC	409337450	UEFLLSJKNXMWAW-QFIPXVFZSA-N	451.548	4.346	30	40	JIEB	
C=CCc1cc(C(=O)C(=O)c2cc(CC=C)c(OC(C)=O)c(OC)c2)cc(OC)c1OC(C)=O	4683197	CGECILLMLJMEFI-UHFFFAOYSA-N	466.486	4.077	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9066043	LLLHYXLIJQORPR-AYWGPLOBSA-N	452.551	4.306	30	40	JIEB	
C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C	12999400	MDCAAOSVVFBETQ-UHFFFAOYSA-N	483.384	4.004	30	40	JIEB	
COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C\c4ccc(OC)c(OC)c4)nc32)cc1	95101268	KCOWQCVZZKKHCV-QDTIIGTASA-N	486.532	4.262	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101317072	VXMDDTOKZYCREY-KEVQAALVSA-N	477.051	4.309	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCc1ccccc1	102521926	BHWMWFBVDVGHFU-CJJGVWJISA-N	486.568	4.263	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C	102733831	MEHRLQVRCGWYDP-SELCWUDQSA-N	466.490	4.312	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	409069339	CNABZFFCIVVQKC-UHFFFAOYSA-N	459.926	4.245	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OCC(=O)OC	409157125	QBEBIMUNBUJBPV-GRSHGNNSSA-N	486.933	4.399	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc(Br)cc1)c1ccc(Br)cc1	8424471	MNFPNXWAZVNAEE-QGZVFWFLSA-N	495.167	4.172	30	40	JIEB	
O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccc(Br)cc1	8825480	BSEIBOXYDJGVMA-ZVHZXABRSA-N	482.363	4.009	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1	9123249	QTLZCFRCZZHASP-NHFXJNLRSA-N	475.358	4.352	30	40	JIEB	
CCCCN(C(=O)c1ccc(C#Cc2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9313949	FOTGUMXLVKCCJE-UHFFFAOYSA-N	492.579	4.014	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1OC	9330060	HUKRACHZKYENJW-YEJXKQKISA-N	478.526	4.267	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n(Cc2ccco2)c1C	9749663	LVTDOTRKJSIJRQ-QFIPXVFZSA-N	460.534	4.165	30	40	JIEB	
C=CCN(C(=O)COc1cccc(C)c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	12798116	DTRCMYXDIKNULO-UHFFFAOYSA-N	456.589	4.428	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)n(C2CCCC2)c1C	14053429	BRSFSLCPIUKDQV-UHFFFAOYSA-N	468.001	4.142	30	40	JIEB	
N#C[C@]12CN(Cc3ccco3)C[C@](C#N)(C(=S)N3CN(Cc4ccco4)CN=C31)C21CCCCC1	19331024	FXOMJIREFPWKNI-LOSJGSFVSA-N	488.617	4.131	30	40	JIEB	
CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1	57095832	PNLGHJFQVQOFHW-DVCONVQISA-N	462.369	4.438	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2sc(C)c(C)c2c1=O	108873134	WRLOXSVHKSBWGG-QSPRXWTASA-N	474.652	4.003	30	40	JIEB	
CCCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC	409004454	ACFUVWKNKUYTBQ-ODLFYWEKSA-N	455.252	4.443	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O	409054111	RKHMHYSPVPANHG-WQRHYEAKSA-N	473.934	4.219	30	40	JIEB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(CC#N)c4ccccc34)C2=O)cc1	409104075	INCYBWOUIVHQNX-FYJGNVAPSA-N	460.515	4.239	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	409135134	USFKFTSDILUWHY-UHFFFAOYSA-N	487.512	4.086	30	40	JIEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O	409297885	MVPJYVSPFATMNU-INIZCTEOSA-N	479.533	4.196	30	40	JIEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	409365968	YFHQVTHIHPMOIF-UHFFFAOYSA-N	480.590	4.361	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	1413347	DILVLZRGMHEJFD-QHCPKHFHSA-N	463.486	4.126	30	40	JIEB	
COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc(OC)c1OC	2209320	NHPRGCSVEPZEOS-JMIUGGIZSA-N	477.425	4.456	30	40	JIEB	
CCN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	2685764	KICXLWMTAFXBEJ-GOSISDBHSA-N	470.978	4.161	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl	9410065	FNLACOKKCYXJQL-UHFFFAOYSA-N	484.361	4.438	30	40	JIEB	
CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(N)c(C#N)c(-c3ccccc3)cc12	16687737	QJOKNIZVZISKCF-UHFFFAOYSA-N	489.329	4.446	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1	16741626	FQOVJYUQCSLRQW-OSPHWJPCSA-N	462.590	4.447	30	40	JIEB	
Cc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1	21799644	DYNSMVXMJLOREV-DHZHZOJOSA-N	462.937	4.406	30	40	JIEB	
C=CCNc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1	23125516	QBOVNDLHOAUXIB-UHFFFAOYSA-N	498.374	4.403	30	40	JIEB	
Cc1ccc(Sc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2[N+](=O)[O-])cc1	32125024	KYHUOJRRONJFEA-DHRITJCHSA-N	468.514	4.266	30	40	JIEB	
CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	38140894	BBLUXZZGWWNAQT-UHFFFAOYSA-N	459.562	4.258	30	40	JIEB	
O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c1	59418274	RGJVAXGCGHUEQX-ZVHZXABRSA-N	482.932	4.340	30	40	JIEB	
COc1cc(/C=N\Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccc(Br)cc1	95661342	LNJSLKLDFKBMDL-AFPJDJCSSA-N	463.719	4.219	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102169864	MUSXEZTXVZEYJE-SBXHHDGASA-N	499.007	4.129	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735232	LFRYLGLIMKRIDW-CIKQMSCWSA-N	458.514	4.291	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102883797	MOFMSXPVEUAAHM-ZHHPLPSFSA-N	478.501	4.415	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1	102888746	JDWOJBJEJAXNBH-NPJIAGGLSA-N	494.588	4.010	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	108282918	PZLWHPMSVNNNMR-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1	254304514	GYLKOWNMHRCTML-OOWTYYOUSA-N	498.495	4.377	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)c(Cl)c1	408531280	GQBVAELQCLYASD-GFCCVEGCSA-N	455.095	4.357	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C(=O)N1C	408929481	KBEUNFHAAVUMKZ-VKQGOKDISA-N	472.364	4.440	30	40	JIEB	
COc1cc(I)c(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1OC	408980936	UMYQLRDREFCNOC-UHFFFAOYSA-N	457.271	4.491	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OCC)cc2OCC)C1=O	409090640	MSRWTIJIRGEEJY-YBEGLDIGSA-N	498.395	4.204	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1	409351183	ZXXYUCIUKXYKBM-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc12	3292016	VIQVPNWZIRHVNI-UHFFFAOYSA-N	484.379	4.032	30	40	JIEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C	9360087	BEXBMMHHMZYMCM-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1	9481190	KTMROPDJJLPHBY-XKZIYDEJSA-N	468.483	4.096	30	40	JIEB	
COc1ccc(C(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1OC	9971312	FXLWDXLXOPKYAJ-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	biogenic
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	14133479	XXZIUWDWNNVGCX-UHFFFAOYSA-N	477.634	4.101	30	40	JIEB	
C=CCNC(=S)N/N=C/c1ccc(O[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1	19833275	TXYOVJYNLLAAES-PYGAFPFSSA-N	485.824	4.176	30	40	JIEB	
CC(C)NS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1	48231778	CGUICTHIGANDSY-UKTHLTGXSA-N	480.586	4.366	30	40	JIEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304971	UOCQHEOTHIBQIF-MQQGMSMNSA-N	496.585	4.462	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311417	UBPKQFIVADCUSY-ACDXOUECSA-N	460.543	4.277	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102697337	AKWJMPDEYAZQPG-WOOAAIBNSA-N	499.317	4.389	30	40	JIEB	
CCC(=O)OCOC(=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]3CC[C@@]12C	118940272	OPSUFMGWDSXJNL-BARWPDFPSA-N	492.584	4.420	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC	408898754	MLOYEHIAVCRKAR-PGMHBOJBSA-N	464.518	4.495	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C(=O)NC1=S	408901854	HYHILOSFYMRVGZ-KGENOOAVSA-N	473.510	4.140	30	40	JIEB	
CC[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409289409	GIKGBNIHNOPNMH-GFCCVEGCSA-N	459.300	4.435	30	40	JIEB	
CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@H](c1cccs1)CN(C)[C@@]21C(=O)Nc2ccc(F)cc21	585145651	PBEOIMSKLQGCPF-YFBSQWNOSA-N	493.629	4.410	30	40	JIEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C	2623289	FASCYKFCEKQXDK-CCVNUDIWSA-N	471.513	4.268	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl	2625133	GDTHWBPMVFMBIP-DEOSSOPVSA-N	494.024	4.465	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	8744148	NUPBQLUOAUUICA-HXUWFJFHSA-N	465.531	4.425	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	8921297	CUQDHAHPDSXPDZ-HSZRJFAPSA-N	452.551	4.012	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)n(Cc2cccs2)c1C	9605544	FMUCECQVHGGUMH-UHFFFAOYSA-N	458.591	4.343	30	40	JIEB	
C=CCN(C(=O)C[C@@H](NC(C)=O)c1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9813382	IKJIOKLLFRSHTA-OAQYLSRUSA-N	483.615	4.000	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	12876186	INPMONBEAXDEKQ-DLVIGZEFSA-N	498.664	4.302	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C	13548725	MRCMAWWNRNFZNF-INIZCTEOSA-N	454.529	4.391	30	40	JIEB	
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1	19911712	YSXGQFCSYFLSTB-UHFFFAOYSA-N	481.600	4.486	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1	20289721	CPVAZNMBYUORLV-UZUQRXQVSA-N	452.551	4.222	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1	34780480	HXNYHPVRLQYBSJ-ZTCOLXNVSA-N	459.542	4.401	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102525920	ZNTSVYAKMCMLBZ-NXLSWJSLSA-N	493.535	4.332	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(O)c2)cc1	102526531	LKOJTLPCNBPVCG-CZNAVJSXSA-N	486.568	4.263	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1Cl	102882444	DBYWOSPIJOKPFZ-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(F)cc2)c(OC)c1	226335978	HXTWHGUYNFQTLF-RMKNXTFCSA-N	466.246	4.208	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OCC	409067772	RDYGGWSSTKEFMN-UHFFFAOYSA-N	465.546	4.320	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)cc1	409191278	GAFKSXLVIQODGU-OEAKJJBVSA-N	494.558	4.152	30	40	JIEB	
CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(OCC(=O)O)c1	409283468	RJVHKSWTWCEVAL-UHFFFAOYSA-N	482.496	4.221	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409342355	BNWAWNNVMLWJCS-NRFANRHFSA-N	467.570	4.461	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(C)cc1	409403887	JIUJDPQSSXNZCG-YHDSQAASSA-N	450.922	4.377	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OC	1013116	FENDMVFACAQAJK-MOSHPQCFSA-N	452.532	4.416	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1	8816727	SREHGYOHCXZQJB-HXUWFJFHSA-N	484.325	4.453	30	40	JIEB	
N#Cc1ccc(OC[C@H](O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1	12511541	LTHINKGHTZSXCQ-FQEVSTJZSA-N	463.950	4.386	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OCC)c2)SC1=S	13896502	YWOHRJUTNWHYMO-RGEXLXHISA-N	461.586	4.240	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	19727387	RSRJUAXAGIPFFL-GJULWVSJSA-N	455.551	4.040	30	40	JIEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1	20448112	UWZCERYWOJMABQ-UHFFFAOYSA-N	450.969	4.304	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	20461149	MPRDDHIQLCIVIY-VWLOTQADSA-N	496.604	4.411	30	40	JIEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCCCC2)c2ccncc12	25090889	DSRWBGHGIRYQPG-UHFFFAOYSA-N	453.550	4.328	30	40	JIEB	
COc1cc2c(cc1OC)-c1cc(-c3cc(Br)c(O)c(OC)c3)c(C#N)c(=N)n1CC2	101140834	ZTUQBZIXLRPGFO-UHFFFAOYSA-N	482.334	4.223	30	40	JIEB	biogenic
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1	101287994	HYNZBJLUCYLPNI-AYWGPLOBSA-N	461.493	4.099	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	102933174	XYDVECJAAGFXGT-NKHPTUSLSA-N	491.632	4.230	30	40	JIEB	
CC[C@H](C)[C@H](NC(=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(=O)O	118918885	HXJDIWPGVZIJFH-SRIXHTJUSA-N	474.642	4.298	30	40	JIEB	
N#Cc1cn(C(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc12	226362751	NIINGEVQHZYAIQ-UHFFFAOYSA-N	465.513	4.432	30	40	JIEB	
C#CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1I	408769079	NHPUOXXEZRFUTM-CNSVBDKNSA-N	490.366	4.465	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409105771	KKAYDZXCDXZCLC-UJFYRASASA-N	470.341	4.010	30	40	JIEB	
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(O)c(I)c1	409402970	JYUDZRLKDZGNBK-UHFFFAOYSA-N	467.266	4.256	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c([N+](=O)[O-])c1	1531275633	WUWVUDYBUSELPE-ZVBGSRNCSA-N	465.691	4.261	30	40	JIEB	
COc1ccc(CCNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)cc1	968846	JKILBFWBXCIJCD-UHFFFAOYSA-N	463.559	4.097	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2scc(-c3ccco3)c2c1=O	2696196	JCCSKFDVLXJYNO-UHFFFAOYSA-N	481.555	4.406	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc2c(c1)OCO2	4766333	SWPLXVNHYBUZQW-CHVDNLQBSA-N	495.572	4.294	30	40	JIEB	
COc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2	8869779	HYIIXAXLBXWGSM-UHFFFAOYSA-N	474.351	4.346	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc(CC)cc2c1=O	9221205	OQDUDLWONBSPRB-INIZCTEOSA-N	484.647	4.162	30	40	JIEB	
C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2[N+](=O)[O-])C1	12602742	DQLFXOBZBNXOCF-GASCZTMLSA-N	470.913	4.398	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1	20188301	KUXXLSBQODEQIU-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639453	MFBGKJIDLYHVRS-HKKHXYRBSA-N	468.950	4.396	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33597699	GGHPPMHLBGQGHY-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
O=C(CCc1ccc(-c2ccccc2F)o1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	35326027	MSOLGTNLRQBMBG-UHFFFAOYSA-N	455.511	4.128	30	40	JIEB	
CC[C@@H](C)Oc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC	59104703	GZOVELITLWELIY-IGBQKYEDSA-N	460.337	4.009	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	96279687	PKCUYSMZECYVQR-YEJXKQKISA-N	484.530	4.295	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	102485477	NUDFITYZWMVMPK-AYWGPLOBSA-N	478.980	4.208	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	102856536	MFTUZVNBHIGGKV-NXLSWJSLSA-N	462.590	4.046	30	40	JIEB	
Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	102893926	YZTWGONQRDQSBL-UVDRRRQGSA-N	483.499	4.250	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl	102929976	MWNFKZAMTLHGLE-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)[nH]c(=O)c1C#N	107905663	PHKHYUKYGWOCLG-ZZXKWVIFSA-N	456.798	4.293	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc3ccccc3n2C)cc(I)c1OC	408663398	SDVRPZRYJJMEQO-RGVLZGJSSA-N	450.280	4.031	30	40	JIEB	
COc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1	409085208	WUZRLTWFWPHCQL-AUWJEWJLSA-N	486.727	4.195	30	40	JIEB	
CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409301357	AWTIEHIVIMQQAW-UHFFFAOYSA-N	478.505	4.177	30	40	JIEB	
N#CCn1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c2ccccc21	409381798	JSEFYGRBVFJCGA-QCQKYHKLSA-N	485.613	4.491	30	40	JIEB	
N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1	2625331	LZDLBNCHFWMFOP-UHFFFAOYSA-N	455.499	4.265	30	40	JIEB	
CCC[C@H]1S/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccc(Cl)c(Cl)c2)NC1=O	8400439	YLJWQLIHRXFTBY-ZTBJCTOSSA-N	486.402	4.483	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1	8416250	LHLGTDBQOGSUJL-RVSNTGDXSA-N	495.597	4.471	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccnc2)cc1Cl	9067377	BSMGNQDCTLSGLF-HOGKFDNTSA-N	471.985	4.287	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1	9110147	IQFPUCAJPMETOG-QHCPKHFHSA-N	473.481	4.493	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc21	9171477	FXIZDXIXMIWYGN-UHFFFAOYSA-N	450.944	4.087	30	40	JIEB	
CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(C(F)(F)F)c1	13197639	FJDYNMNGETWRQX-UHFFFAOYSA-N	451.470	4.277	30	40	JIEB	
CCc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C#N	20170546	WMAPLPPHGUFSMW-UHFFFAOYSA-N	473.558	4.385	30	40	JIEB	
COc1cc(Cl)cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1OCC(=O)O	36611890	XLJVAYHATYLTTD-QHCPKHFHSA-N	492.915	4.460	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cccc2ccccc12	96306096	ZHXIHJJBLLSWPD-HYBUGGRVSA-N	495.564	4.304	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC	102800807	JQDZDUMKGIAKNK-HOGKFDNTSA-N	460.442	4.238	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)c1	102865255	AHRPWBIPHALMSN-HOGKFDNTSA-N	481.936	4.066	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102890686	KMMMVCQGFAWLHE-CJJGVWJISA-N	492.616	4.180	30	40	JIEB	
C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1	409205274	GXEPHULRLUOSHL-UHFFFAOYSA-N	492.222	4.249	30	40	JIEB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O	409251950	RIMWVXDVKRIHNJ-MFKUBSTISA-N	480.524	4.231	30	40	JIEB	
CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409300997	ZGOZFNRNBRCAGE-UHFFFAOYSA-N	471.355	4.156	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12	409305120	LXIGUDCLFLPPFL-ZDUSSCGKSA-N	467.323	4.204	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1	409364661	XUUUOSSKOJYFJP-OAHLLOKOSA-N	478.603	4.296	30	40	JIEB	
COc1ccc(CC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1	8384211	YOZXPHBQYDRZKJ-INIZCTEOSA-N	458.374	4.394	30	40	JIEB	
O=c1c(Cc2ccccc2)c(O)c(/C=N/OCc2cccc(Cl)c2)cn1CCc1cnc[nH]1	8782209	UZACXGFGEQTYSZ-VFLNYLIXSA-N	462.937	4.315	30	40	JIEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9071103	PKVQPCUHOZVUOC-HOGKFDNTSA-N	454.592	4.016	30	40	JIEB	
C[C@@H](c1nnc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)n1-c1ccc(Cl)cc1)N(C)C	9127212	VWBAWMDNOXHZDQ-JKSUJKDBSA-N	461.035	4.367	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1	9312674	DSAPKKICXXJGFW-FYPOKDMHSA-N	478.589	4.172	30	40	JIEB	
COc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1OC	9635566	KULKFTYZFWXWRR-CVKSISIWSA-N	458.547	4.272	30	40	JIEB	
O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2cc3c(cc2Br)OCO3)cc1	15163083	PITACBVHNXUEPS-SSDVNMTOSA-N	460.309	4.124	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309091	CROOYUMIYXJTLT-QHCPKHFHSA-N	460.530	4.084	30	40	JIEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(C(F)(F)F)cc(=O)oc4c1)N(C)CC3)OCO2	20411976	OASLOYFPHBGTSZ-GOSISDBHSA-N	487.430	4.161	30	40	JIEB	biogenic
COc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc(OC)c1	20575829	GOPGAZWGSIDBPE-NDENLUEZSA-N	474.535	4.391	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635066	RIEWZQVLNIVTLU-WDQZEOHESA-N	469.415	4.228	30	40	JIEB	
COC(=O)c1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3OC)C(=O)N2C)cc1	33350809	YMKYRKGOXRKANN-SLHJDRLVSA-N	461.337	4.478	30	40	JIEB	
O=C(O)c1cc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1O	96600766	SGPLXRGMRTWXNF-VROXFSQNSA-N	475.396	4.005	30	40	JIEB	
N#Cc1c(-c2ccc(Br)c([N+](=O)[O-])c2)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3	101363134	YYSJROUKFCKBFG-UHFFFAOYSA-N	465.263	4.129	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@@H]2c2ccco2)nc1C	102931211	LYOSLIDNQYXIQK-GHNGSUTGSA-N	482.514	4.246	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)C)cc1	108047513	KEAZFZPRKDFJHH-UHFFFAOYSA-N	481.597	4.430	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)O	409104373	YLKWPGHGAMJSFK-HCGXMYGOSA-N	462.222	4.171	30	40	JIEB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1C#N	409138539	DJYBRHUVUHALFW-GIJQJNRQSA-N	472.906	4.310	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O	409141109	HMFWPFQGKBHGFM-WOJGMQOQSA-N	456.882	4.095	30	40	JIEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(Br)c(OC)cc3OC)C2=O)s1	409335599	KPCRFTIMPIWPTL-HNLZMFCHSA-N	454.371	4.298	30	40	JIEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccccc1C(C)C	409348489	SXNPOGWAQTVQFA-MSXFZWOLSA-N	471.604	4.420	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409360452	PRFZLITZLCGCJM-GPMSIDNRSA-N	476.046	4.396	30	40	JIEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(F)c1	409404418	LFGSSIBWVILDTD-LATRNWQMSA-N	499.336	4.317	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc(F)c1	409406495	QVUGUIJFXXLKIU-YKTUVVHCSA-N	499.336	4.317	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	8837357	KVDCIPBIFGQCQB-MOBKVPTQSA-N	463.490	4.105	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c(C)c1	10211761	SYXDIXJVWHYOEP-LJQANCHMSA-N	491.569	4.468	30	40	JIEB	
COc1cc(OC)cc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)c1	15905931	CYSGGFWLFFNYHR-DAFNUICNSA-N	499.308	4.351	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	19881740	ZTHBBOGHXDITQU-QYBDOPJKSA-N	495.547	4.394	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20229991	KMNAMQQOFVAXRK-XMMPIXPASA-N	499.007	4.429	30	40	JIEB	
O=[N+]([O-])c1cccc(/C=N\Nc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)c3ccccc23)c1	33499858	RLMWCAGFQVCHIH-NQGGHMMCSA-N	456.422	4.338	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H]3O[C@]132	61997752	XIHIUTYLXLZFNU-RHQQZPFOSA-N	478.555	4.353	30	40	JIEB	biogenic
C=CCOc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1	96221507	CAGGLHMOTXLLIA-INIZCTEOSA-N	488.448	4.288	30	40	JIEB	biogenic
CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1	100822381	OQGQFSTZZPLSSR-QYQHSDTDSA-N	460.511	4.318	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1	100973060	SYZVALOHWVYMHB-SIHNDCSESA-N	493.610	4.471	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102882757	HSSLXEZFZCTVSM-SBXHHDGASA-N	459.546	4.492	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1OC	102931287	NCQYANHGMAGNIU-MOBKVPTQSA-N	464.905	4.374	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	408622682	QLQLNMZQTXHYLQ-UHFFFAOYSA-N	496.585	4.411	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC	409296255	SOZJYJKGQJTUJH-UHFFFAOYSA-N	489.326	4.264	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	409340917	CDVQKYZSQRUHHH-UHFFFAOYSA-N	479.606	4.059	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	626281	PQVMPTQNFIMMNX-QHCPKHFHSA-N	463.486	4.126	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)c3c(c1)OCO3)N(C(=O)CC)c1ccccc1-2	2122459	SOZSAGGQGIHCQK-HSZRJFAPSA-N	478.530	4.388	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1Cl	2618919	SGWSFOXUDZSDIU-HSZRJFAPSA-N	470.982	4.194	30	40	JIEB	
CSc1ccc(/C=c2\s/c(=C(/C#N)C(=O)c3ccccc3)n(-c3ccc(C)cc3)c2=O)cc1	3312835	LSXCPIFBSARERO-CGXKQFGFSA-N	468.603	4.315	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1	8831556	JBKNVSLBZFLSES-CYBMUJFWSA-N	469.592	4.380	30	40	JIEB	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccccc1[N+](=O)[O-]	8861140	JTRCFPLYRWPULS-PCLIKHOPSA-N	475.482	4.280	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8921949	MYIBRSBUXHXUBU-OAQYLSRUSA-N	487.940	4.177	30	40	JIEB	
N#Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)n2)cc1	9223081	KXNZMIKYABZMLJ-NTCAYCPXSA-N	478.599	4.333	30	40	JIEB	
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	9425326	HZPJOMDXGVJKKX-VWLOTQADSA-N	476.529	4.481	30	40	JIEB	
COC(=O)C(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)=C1Nc2ccccc2N1	10315881	ZNJPNHKJYJFQJD-UHFFFAOYSA-N	498.564	4.278	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1Br	10897054	OSRASDAFFLPYOW-UHFFFAOYSA-N	486.347	4.382	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1	13127708	JFIPTBULLKISNK-OAQYLSRUSA-N	451.548	4.402	30	40	JIEB	
COc1cc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)cc(OC)c1OC	13692358	JDHWNWZTKKKIDX-FBHDLOMBSA-N	460.486	4.076	30	40	JIEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)c1	14922327	BAJQTZZMGZNYPK-ZVHZXABRSA-N	482.386	4.277	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC	18197809	BJGCNFDIJAUFKP-PEBXRYMYSA-N	466.925	4.373	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	19938502	CBUCKVOEBHIPQJ-IQGLISFBSA-N	476.573	4.105	30	40	JIEB	
C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc(I)cc1	22257735	AHQBLTRALGSFIW-UHFFFAOYSA-N	489.313	4.243	30	40	JIEB	
O=C(O)c1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1	33683159	LQSSTSKBBYBFSR-RMORIDSASA-N	471.267	4.476	30	40	JIEB	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)c1	67870804	NYKVJOJAYHLLPW-UNCTUWKVSA-N	471.649	4.345	30	40	JIEB	biogenic,in-vitro
CCOc1cccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	102009626	ONBYBEZCUFDFTA-SUMGPEMVSA-N	455.551	4.040	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl	409053205	YOOFZADBPMOQJO-RGEXLXHISA-N	467.930	4.214	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC#N	409181465	AZJJUJUJAFLEBF-BKUYFWCQSA-N	465.531	4.280	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1	409283158	QGFAJNWENCVQIP-UHFFFAOYSA-N	452.264	4.308	30	40	JIEB	
CC(=O)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409285791	OKVAOIVRLCCMEA-UHFFFAOYSA-N	487.310	4.172	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1C	409333480	TZRNKBFGDNLZJQ-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1	2353107	NTMZRDNIPGLASX-UHFFFAOYSA-N	474.970	4.445	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)COCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1	3165905	KAGALIVKTBWKIC-ZIAGYGMSSA-N	482.631	4.396	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2cccnc2)cc1OC	9302791	FNQOWVMRVHBFEB-QHCPKHFHSA-N	497.555	4.295	30	40	JIEB	
O=C1C(=Cc2cc(Br)cc(I)c2O)C(=O)c2ccccc21	16524285	IBXCVJMNETWDAQ-UHFFFAOYSA-N	455.045	4.222	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC	16751551	LJYWHUCKKMXJHX-DEOSSOPVSA-N	480.536	4.393	30	40	JIEB	
CCCOc1c(Br)cc(Br)cc1/C=C1\S/C(=N/C(C)=O)NC1=O	18193077	SJXFXXIEEPOSPP-SDQBBNPISA-N	462.163	4.107	30	40	JIEB	
C=CCN(C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1nc2c(s1)CCCC2	21836197	HCUCXFNZLJVPQD-UHFFFAOYSA-N	454.621	4.281	30	40	JIEB	
O=C1C[C@H]([C@@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@@H]1[C@@](O)(C(F)(F)F)C(F)(F)Cl	73354575	AGMRKTJBFHLLHW-ZILMGAKASA-N	463.095	4.222	30	40	JIEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1	408719489	QDDYCAXSCCEVPT-OYKKKHCWSA-N	460.885	4.210	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)OC	409100678	RLSGPQHKHSVTHE-KTZMUZOWSA-N	476.249	4.259	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cn(CC(=O)O)c2ccccc12	1531128331	AIPAYNUVUBGXSX-GATIEOLUSA-N	481.350	4.378	30	40	JIEB	
COC(=O)CSc1nc(-c2ccc(N3CCN(C)CC3)cc2)cc(-c2ccccc2)c1C#N	8742336	BSEGSENYJZVDFQ-UHFFFAOYSA-N	458.587	4.304	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)CCC)cc3)ccc21	9167149	IRVNHUFTZWVBNU-UHFFFAOYSA-N	471.579	4.164	30	40	JIEB	
COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	9310456	XXUHADVASSMVII-LPYMAVHISA-N	484.515	4.427	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9374985	XOUIGNOBUWADAK-QHCPKHFHSA-N	457.486	4.307	30	40	JIEB	
CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1	9712839	LTZCZTMKRQLOJY-UHFFFAOYSA-N	455.337	4.256	30	40	JIEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1cccc(F)c1	9846463	SWTLDIFIGGUNSE-YUCJCZDXSA-N	483.306	4.020	30	40	JIEB	
C/C(=N\N=C1\NC(=O)[C@H](Cc2cccc(Cl)c2Cl)S1)[C@H]1Cc2ccccc2C(=O)O1	12195097	DHTRCMXENYFBJK-BRXBPSTESA-N	462.358	4.281	30	40	JIEB	
CC[C@@H](OC(=O)[C@@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	12418432	OEVAXQLYFUYSEB-WOJBJXKFSA-N	499.658	4.311	30	40	JIEB	biogenic
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCC/C(=N/O)c3cccs3)CC2)c1C	13075018	RBZIRQGLMRLYHM-QLYXXIJNSA-N	491.679	4.157	30	40	JIEB	
C=CCN(CC=C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	14358805	KZXHDDLVFTXJBZ-ACCUITESSA-N	485.540	4.068	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1	19535824	KHJCZJXKWUMBSM-GOSISDBHSA-N	465.331	4.458	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20150093	SSZAGRFWSZTZSV-VWLOTQADSA-N	488.588	4.109	30	40	JIEB	
Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCc3c(C)nn(CCC#N)c3C)ccc2C)c1	40058645	MBBLKXJOBMILBV-UHFFFAOYSA-N	479.606	4.403	30	40	JIEB	
CC(C)[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	59485813	LVVRSDDTONALDH-TVAPBSKQSA-N	474.642	4.298	30	40	JIEB	
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	89548071	RYGDPJYCSVEEHL-QFIPXVFZSA-N	479.378	4.364	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104175905	JDDIIJRQZTUULI-JBCNATCCSA-N	480.362	4.466	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702953	WRXJPJPVLPPSDY-QFIPXVFZSA-N	468.506	4.387	30	40	JIEB	
Cc1cc(I)ccc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408849936	BDIZMZRARXAKPP-ZMOGYAJESA-N	487.341	4.164	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cccc(OCC)c2O)C1=O	409053242	NLLMDQGXOGZJAK-ATVHPVEESA-N	473.934	4.306	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C	409344946	JRWVLUYWRYUMKL-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409353744	QSIZRLSIVLWBHZ-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
Cc1cccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Cl)cc2[N+](=O)[O-])c1	409363386	WLAZXGFYULWTRO-UHFFFAOYSA-N	464.865	4.433	30	40	JIEB	
O=C(COc1ccc(/C=N/c2ccc(Br)cc2)cc1Br)N1CCOCC1	409383239	SQQMQMMTIYJXHW-WSDLNYQXSA-N	482.172	4.200	30	40	JIEB	
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)sc2c1CCCC2	990976	KKWXISYKQWZSJS-UHFFFAOYSA-N	451.573	4.229	30	40	JIEB	
C=C(C)CSc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C	3125394	UTPDZVZICNOEPL-LJQANCHMSA-N	463.028	4.399	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cc(OC)ccc1OC	4787189	JVBYNLMAIJIRMF-HRCLSFSHSA-N	497.588	4.193	30	40	JIEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(F)cc1	9334502	KOOVDLRAOQVBOJ-DTKBVBGUSA-N	453.326	4.473	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1C1CCCCC1	9492409	DRPLMGFWEOUCOY-SFHVURJKSA-N	480.638	4.429	30	40	JIEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(Br)s1	12570645	UMRJXGFMUHXZIW-WOJGMQOQSA-N	473.374	4.039	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC	20267743	FXMSGAFKQIJVKV-VWLOTQADSA-N	496.604	4.413	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC	33803953	VGQLHTBAOZWBIJ-UHFFFAOYSA-N	493.633	4.047	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317047	QQNGJEJVDYSSFK-CBZXYCRVSA-N	493.050	4.145	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1	102733827	MKQYZMUOEUDWPH-HOGKFDNTSA-N	478.501	4.415	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1	102929551	MOAPZTYYCGUNCA-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1F	108917436	NESJOXFSWAHVNI-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409302506	FCBNEQGIHVUGMJ-OAHLLOKOSA-N	464.478	4.087	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)c1OC	2250875	MTMHOHIRJIYUIX-IBBHUPRXSA-N	498.518	4.135	30	40	JIEB	
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O	2370174	HYKYOUMZFNTWQI-MNDPQUGUSA-N	462.600	4.126	30	40	JIEB	
CCCCNC(=S)N(C)/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1	3250689	HTKQRVCWMBMMRJ-WGOQTCKBSA-N	451.596	4.497	30	40	JIEB	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc(O)c1	9144595	MCMIKRBLHQVRRF-QJOMJCCJSA-N	456.325	4.469	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)n(Cc2ccccc2)c1C	12790819	MFHMMDGXIKQNQL-RUZDIDTESA-N	499.489	4.347	30	40	JIEB	
CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1=O	13114610	KVHLEJCFMLSKCM-WBVHZDCISA-N	453.926	4.260	30	40	JIEB	
CCCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)Cc1nnc(-c2cccs2)o1	15022506	QKIMQSJIBUXAQK-GOSISDBHSA-N	482.610	4.118	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1O	16158338	MWTFFLAEERCKID-UVTDQMKNSA-N	461.301	4.493	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20262812	KLAXPNPVIBRFDX-QHCPKHFHSA-N	470.541	4.153	30	40	JIEB	
Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1	20263931	QHLLPLVIMRLNEX-RUZDIDTESA-N	490.556	4.186	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC	20461166	UPIVDVIGMUYSFY-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc(C#N)cc2)CC1	22785484	ARUCSKROOJOHAM-GOSISDBHSA-N	455.587	4.402	30	40	JIEB	
N#Cc1ccccc1CSCCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	32802051	KFLYSQVRXJTJMZ-UHFFFAOYSA-N	493.511	4.250	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	101287278	LVOPGAUEDWPWCU-CZNAVJSXSA-N	490.600	4.129	30	40	JIEB	
C/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	103371769	BIFTUKIJBCVSOB-ZCMVEBIOSA-N	462.369	4.418	30	40	JIEB	
CC(C)(C)C1=NN(C(=O)COc2ccc(C#N)cc2)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	408562989	HLDLABDVKQFXBG-INIZCTEOSA-N	469.357	4.093	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1	409071830	PXCFMYMPBNLDDW-AZEXTREDSA-N	468.531	4.339	30	40	JIEB	
C#CCOc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409301457	ACWACYLZYNWFQK-UHFFFAOYSA-N	475.140	4.124	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)OCC)c1	1531296756	RQXYPXXTDFPGOE-PVLQNKMRSA-N	486.366	4.324	30	40	JIEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1	2253864	JDTRMCJFPRDPJC-OCSSWDANSA-N	464.529	4.378	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	8441472	KLBGPSXXUCGIIV-YKSBVNFPSA-N	479.529	4.004	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	9313064	QNIKDAMRJMIGQC-BVZFJXPGSA-N	476.573	4.105	30	40	JIEB	
Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(I)cc1	9730625	NUOPXYCZWSVXOZ-SRZZPIQSSA-N	461.263	4.448	30	40	JIEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1	10692563	MECSOPPFXMIIOD-UHFFFAOYSA-N	466.390	4.240	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)s1	13684937	CYTRAGNJKJCCAV-SFHVURJKSA-N	456.955	4.278	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Br)cc2)cc1OC	18198038	ZJPGKJYOLLWBPR-OYHNWAKOSA-N	481.350	4.474	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)CN(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C#N)C1	23861467	QCUIBMGZTSZGOC-ZDUSSCGKSA-N	480.512	4.152	30	40	JIEB	
O=C1C(Nc2ccc(I)cc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21	28627878	HNVPHJQQLCJCBE-UHFFFAOYSA-N	492.276	4.396	30	40	JIEB	
COc1ccc2nc(SCC(=O)Nc3c(C#N)c4c(n3C[C@H]3CCCO3)CCCC4)[nH]c2c1	33143635	BIZBWWGTKSLAMT-MRXNPFEDSA-N	465.579	4.033	30	40	JIEB	
C=CCc1ccc(OCCOc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OC)c(OC)c1	41078521	DOTKDSOVTMCHAN-VZGCRCKKSA-N	489.528	4.340	30	40	JIEB	
C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2ccc(OCC)cc2)=N1	57401524	VYYRCQLQYRRDCD-UHFFFAOYSA-N	454.552	4.016	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	59485707	USPHPIZIHYRRDU-KOUTVZGISA-N	497.680	4.312	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)c1	95006834	KBAJBUPJXHWFPF-QFIPXVFZSA-N	481.936	4.222	30	40	JIEB	
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100424529	OYGQVDSRYXATEL-UHFFFAOYSA-N	450.119	4.206	30	40	JIEB	in-vitro
O=C(NCCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100494996	ZEZRVWHSPTVBAH-UHFFFAOYSA-N	463.234	4.394	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302334	OPKWLDODSRWIPU-ZOSYWJFYSA-N	463.024	4.308	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C	102703435	AVFLKUYARIFOHQ-HVESIFNPSA-N	470.478	4.295	30	40	JIEB	
O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102885354	YFNTXFNNRMOJLP-SBXHHDGASA-N	486.480	4.030	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC	408804654	ZIFRZOZVEINQPY-LDADJPATSA-N	498.919	4.147	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl	409047744	PHZZOTDFTMDTPI-OQLLNIDSSA-N	475.284	4.011	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O	409053818	QIAASQPCXYAWBC-HKWRFOASSA-N	467.543	4.346	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC	409060987	BCVVCZIRPQPELO-DXNZBDRBSA-N	498.557	4.349	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	1431219	KTRXIXPOGPUWDC-UPCLLVRISA-N	493.556	4.256	30	40	JIEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1	6878733	FNOLTDVEUPYQJB-MFKUBSTISA-N	458.482	4.164	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)o2)nc1C	8980877	KQXLJAWUHRHAMQ-QGZVFWFLSA-N	452.488	4.313	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)c1	9045737	YGDPKXYTBSAIQP-NRFANRHFSA-N	496.361	4.323	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1	9312673	DSAPKKICXXJGFW-CRJQIMHWSA-N	478.589	4.172	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1	9391688	NRSFYLMONATZOB-UHFFFAOYSA-N	480.586	4.058	30	40	JIEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(F)cc1	9851369	CNPDMKMHZACLST-YUCJCZDXSA-N	483.306	4.020	30	40	JIEB	
C=CCOc1c(OC)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)c1Br	13915164	CRLJNEAPBBHJMD-OAHLLOKOSA-N	474.149	4.002	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(O)c(OC)c1	20267308	OWUPIUQXOPPHPX-SSOJOUAXSA-N	494.588	4.034	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	20289175	WAFJKTQAKZIVIQ-AFMDSPMNSA-N	491.632	4.386	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2C)N(C[C@@H]2CCCO2)C1=O	28705508	COWGRMGSSYSTAK-XWSGBAJLSA-N	498.561	4.051	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101313398	FXVQPKXAMZOBOO-ZHHPLPSFSA-N	461.493	4.099	30	40	JIEB	
CCOc1c(I)cc(/C=N\c2ccc(N3CCOCC3)cc2)cc1OC	101743398	QTVGFBPIQYDGOR-HMAPJEAMSA-N	466.319	4.286	30	40	JIEB	
Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C	102548677	MMSOINMYPAKLJZ-UVDRRRQGSA-N	483.499	4.250	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)s1	102882685	MTFWQOLVDXOMGG-UYTDBDHRSA-N	474.311	4.374	30	40	JIEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	226055119	SECPCLFJBDMOGE-UHFFFAOYSA-N	452.363	4.198	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OC	408869184	RDUYPFONHZKMIC-GRSHGNNSSA-N	476.938	4.191	30	40	JIEB	
C#CCOc1cc(N(C)C)ccc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O	409315938	XJFCFSTYRIKRPG-UHFFFAOYSA-N	467.367	4.072	30	40	JIEB	
C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC	1531382838	OHVAPIQGWULVIR-STBIYBPSSA-N	483.524	4.235	30	40	JIEB	
Cc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1	2253313	JKEQINDWTABAQI-FJEPWZHXSA-N	452.493	4.426	30	40	JIEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	2257214	QBNZEASUFHROCM-JFLMPSFJSA-N	459.510	4.267	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	8894877	BSKGBQOPRFSULS-QFIPXVFZSA-N	474.469	4.117	30	40	JIEB	
N#CC1(NC(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)CCCCC1	9127677	QTBKUAWPIVBEMC-UHFFFAOYSA-N	465.554	4.420	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(C[C@@H]2CCCO2)c1C	9257478	CMHHESGCJPKFKN-IBGZPJMESA-N	456.616	4.292	30	40	JIEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1	9296427	KHXYGMHITFMSSB-KOEQRZSOSA-N	476.541	4.466	30	40	JIEB	
COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OC(F)F	9510299	CVOVCPHICMQIAL-NSHDSACASA-N	450.463	4.150	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)sc2c1CCC2	13117346	JYWVIPRVKCLZRS-MRXNPFEDSA-N	483.594	4.416	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3ccnn3Cc3cccc(Cl)c3Cl)cc2C1=O	15239909	ODPRVTYFQGHHOV-UHFFFAOYSA-N	455.301	4.273	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	20132336	JLRISQJBIWNDMV-RUZDIDTESA-N	492.616	4.293	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505068	GANSGQSINKLZQJ-TUBZRUKKSA-N	488.940	4.203	30	40	JIEB	
N#C[C@H](C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1nc(-c2ccccn2)cs1	48314061	DPOAMWHXSPADCW-LJQANCHMSA-N	460.540	4.496	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2cccs2)nc1C	102721416	QWBZQQCTIUHMMI-HVESIFNPSA-N	484.555	4.325	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102727247	FXCHOTMCZGKUDB-MRJHHRETSA-N	487.394	4.221	30	40	JIEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1	102892287	UUXGWDORTIGILI-NXLSWJSLSA-N	457.482	4.088	30	40	JIEB	
CCOCCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1F	102909170	MKFXMHGUQPAPCQ-HMWBEYIWSA-N	492.504	4.260	30	40	JIEB	
N#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O	106766362	RTQODOTWABLWBY-AQTBWJFISA-N	459.321	4.467	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC	108099187	YPBLJUUCAIIAKM-GZTJUZNOSA-N	456.951	4.307	30	40	JIEB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccccc1C#N	205869875	XDLNVMMMFAGCSA-OEAKJJBVSA-N	491.569	4.195	30	40	JIEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1	225747318	GMRSNOAURSIKFI-UHFFFAOYSA-N	452.557	4.477	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)cc1	408918315	JAVFUNDHLIXWFG-BECHRVIWSA-N	477.358	4.415	30	40	JIEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1O[C@H](C)C(=O)O	409232161	HFIBESBPZRJJLW-HMMVVNSUSA-N	482.558	4.330	30	40	JIEB	
C[C@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O	409278421	DYLDXFQEGOJXAW-HNNXBMFYSA-N	464.478	4.087	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)=O	1531275579	PGYRFCHNZGRMIW-ZGUVFNMESA-N	472.339	4.489	30	40	JIEB	
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3C)c2=O)cc1	2393514	MBHLGIQYDNCUAS-WRXJFHJESA-N	495.604	4.056	30	40	JIEB	
COc1ccc(-c2c(C#N)c(SCC(N)=O)nc(C)c2C(=O)Nc2ccccc2C)cc1OC	2439387	SDAVPRLGGGLYCQ-UHFFFAOYSA-N	476.558	4.084	30	40	JIEB	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)c2C#N)C1	8815608	IDKGSEMMYVDLEV-CYBMUJFWSA-N	475.578	4.391	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O	9359436	PFGQYTXXMYQACU-IUKMQXEJSA-N	496.604	4.199	30	40	JIEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2cccnc2)cc1	9433816	DMYHXQQIYWJLAQ-FQEVSTJZSA-N	453.502	4.362	30	40	JIEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C	9699203	DCYQQZHXFDUVHH-NRFANRHFSA-N	465.554	4.411	30	40	JIEB	
C=CCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccc(Cl)cc1	9951510	WVKILHCTSQZBPD-UHFFFAOYSA-N	491.038	4.098	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1	12773588	UXHZTSAQBNZSTK-OAQYLSRUSA-N	492.601	4.367	30	40	JIEB	
COC(=O)C(C(=O)CSc1nc(C(F)(F)F)nc2ccccc12)=C1Nc2ccccc2N1	12878282	AHJXGAGGWQSBAE-UHFFFAOYSA-N	460.437	4.232	30	40	JIEB	
COc1cc(/C=N/OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1OCc1ccccc1	14314643	SNWZGJRZRNCGOE-UPHQNKNSSA-N	476.529	4.273	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1	101313259	NDVYKEWDGINUQZ-ZHHPLPSFSA-N	460.486	4.491	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102169940	XLMQEYJQOILFHD-ZHHPLPSFSA-N	481.549	4.003	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102644683	YQRFPZVZANRWGY-NEMSTITPSA-N	495.572	4.266	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102867513	VEAJDPQPRDKMOX-CRJQIMHWSA-N	471.557	4.281	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1	226009396	VJRXWAMVSPYLSR-UHFFFAOYSA-N	475.570	4.080	30	40	JIEB	
O=[N+]([O-])c1ccc(/C=N/N=C/C2=C(N3CCOCC3)/C(=C/c3cccc([N+](=O)[O-])c3)CC2)cc1	255961464	LQMGJLCOVVQEIM-CTLDIIBBSA-N	461.478	4.371	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Cl	408896733	HQVBRFORSWCCTA-GDNBJRDFSA-N	473.710	4.089	30	40	JIEB	
Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1ccc(Br)cc1	409064337	CBYCWNOJOBKWFD-ROTLSHHCSA-N	473.350	4.068	30	40	JIEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC	1531099701	YVBHFWPGAQWTAB-MSXFZWOLSA-N	474.355	4.365	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1OC)N(C(C)=O)c1ccccc1-2	2113758	BVTUZVOETISKDV-HSZRJFAPSA-N	480.546	4.287	30	40	JIEB	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1O	9559960	YDNNZNOXPPBIMH-GOEBONIOSA-N	471.937	4.466	30	40	JIEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1OC	15226073	VGJRVCKCFHWCMW-JMJNUIHMSA-N	474.970	4.006	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(Br)c1	20308978	ULFJBXRSONWXBB-LJQANCHMSA-N	493.785	4.338	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32507997	MUSPBDQOABAJNR-TUBZRUKKSA-N	488.940	4.203	30	40	JIEB	
COc1cc(OC)c(N2C[C@@H](C(=O)Nc3ccccc3SCCC#N)CC2=O)cc1Cl	95953456	ZYNIBSPNBYQQOM-AWEZNQCLSA-N	459.955	4.355	30	40	JIEB	
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1cc([N+](=O)[O-])ccc1Cl	98085960	NPYNMURWVMGRQQ-OAHLLOKOSA-N	450.838	4.118	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(O)/C=C/c1ccccc1	102680240	FWSIHMOFCFBTFD-FJLYJQKTSA-N	466.965	4.040	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	102931355	MMYZBBKQCFSWLR-GHNGSUTGSA-N	493.497	4.163	30	40	JIEB	
C/C(=N/NC(N)=S)[C@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	104296399	PYQPPALSFUMXAU-ABZCZWEFSA-N	464.635	4.443	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)S2)cc1	408955407	XBKOTGZBECJVFO-LICLKQGHSA-N	462.911	4.102	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1	409297943	YDATYQALRRMCPM-UHFFFAOYSA-N	480.278	4.445	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OCC	409312274	KNUYBFPLBQWWJZ-UHFFFAOYSA-N	486.366	4.326	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1	409357459	QKERZQUXBOACSG-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
O=C1CCCc2cc(C(=O)N3C[C@H]4[C@H](C3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)ccc2N1	1616285637	ZDXQMCOMFMZSAZ-RYUDHWBXSA-N	456.333	4.204	30	40	JIEB	
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)oc1N1CCCCCC1	13779009	MHQIVNOPTGSRQN-VCHYOVAHSA-N	468.560	4.057	30	40	JIEB	
O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C1\C(=O)Nc2ccc(I)cc21	15015825	IPGMJSWQKCJPGC-YPKPFQOOSA-N	481.702	4.159	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccccn3)c2c1	35165387	BOROPRYJFYOBIS-XMMPIXPASA-N	498.495	4.301	30	40	JIEB	
O=S(=O)(O)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C1(F)F	95681834	ICKAEAFPESRWOT-UHFFFAOYSA-N	462.130	4.001	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102009381	YJPKBJSWWPWJMR-YCASGBEESA-N	467.562	4.184	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C	102523558	AKOQEMKJWDJISL-ZHHPLPSFSA-N	481.549	4.064	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)nc1C	102726764	FKNHWSJHTDERKP-HVESIFNPSA-N	470.453	4.143	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1	102864960	BHVWUBRAQPZFFA-ZZIWUOEGSA-N	460.578	4.140	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl	102882445	DBYWOSPIJOKPFZ-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c2ccccc21	102983071	REMAKVIMKYZTJY-NJNXFGOHSA-N	499.936	4.232	30	40	JIEB	
C#CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC	408981380	ATGGDCFCGYPCAP-PDGQHHTCSA-N	497.345	4.089	30	40	JIEB	
O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(O)c(I)c1	409145580	IVTSJUKVPZGRER-ZSOIEALJSA-N	484.702	4.051	30	40	JIEB	
Cn1c([C@H](C#N)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21	3450774	SESOWESCYUVAJE-OAQYLSRUSA-N	492.988	4.294	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1OC	4786465	FTXOIGVVQFDUCJ-AMOXOZGRSA-N	497.588	4.193	30	40	JIEB	
Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1cccc(I)c1	9264379	RACDLPRZBBIKEJ-SRZZPIQSSA-N	461.263	4.448	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2sc(CC)cc2c1=O	9884108	QRZRCRBKGUNJRH-UHFFFAOYSA-N	489.644	4.274	30	40	JIEB	
C=CCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@@H]1c1cccc(Br)c1	12541303	LLGHVORXACVJFR-GOSISDBHSA-N	452.312	4.121	30	40	JIEB	
C[C@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccccc1	12801659	CHRNBYHHJJMWFD-GOSISDBHSA-N	454.555	4.269	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C2CC2)cc1	15306382	AOHNRVHGVIKLKR-ZJJRIXMCSA-N	481.574	4.385	30	40	JIEB	
COc1cccc(C(=O)/N=C(/NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)c1	18063795	RRMWFQXERYIIQE-UHFFFAOYSA-N	460.513	4.163	30	40	JIEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1	26120309	KFFRCLYKYKNRIC-UHFFFAOYSA-N	487.647	4.141	30	40	JIEB	
COc1cc(/C=N/c2c[nH]c(=O)[nH]c2=O)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1	27834615	BUCMNCGMIWHDPQ-LGJNPRDNSA-N	471.941	4.231	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccnc2)cc1OC	35147294	ZRNZIKDNBSURHQ-LEYIMRRPSA-N	470.525	4.319	30	40	JIEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918175	RYIKRLYYCPRGED-CEWLAPEOSA-N	480.517	4.236	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1	101313492	GWWANMGZNUGSHA-IUKMQXEJSA-N	478.589	4.414	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102857600	GWBGOJYPEOTDAO-HOGKFDNTSA-N	481.574	4.254	30	40	JIEB	
COCC/N=c1/scc(-c2cccs2)n1/N=C/c1cc(Br)c(O)c(OC)c1	103100979	SKPUUEBMTHFTRP-CJAWYPNTSA-N	468.398	4.184	30	40	JIEB	
COc1cc(/C=N/O)cc(I)c1OCc1ccc(Br)cc1	226329279	HBJVAOXTVSKZCK-QGMBQPNBSA-N	462.081	4.449	30	40	JIEB	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)Cc1cccs1	253504047	LUHXDMGUHFWMGC-PSGDUMPYSA-N	468.615	4.442	30	40	JIEB	
CCOC(=O)[C@@H]1C[C@@H]2/C(=N/NCc3ccccc3)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1	254286890	PDWWCEBGSRLYDA-KQGMIZRTSA-N	483.634	4.026	30	40	JIEB	
Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1C	408963548	OIMJHBNVRVDFKW-GWBCFGJLSA-N	494.310	4.237	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC	408985974	BNMMSMBREMGSPH-MOSHPQCFSA-N	478.932	4.454	30	40	JIEB	
N#Cc1ccccc1COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409347125	MMSIYUBWAUNCCR-UHFFFAOYSA-N	475.302	4.197	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(OC)c1	8838321	GQBYANPPXGKYSB-NXLSWJSLSA-N	466.578	4.246	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)s1	8921715	YPLLXSOPOYWPGJ-KRWDZBQOSA-N	478.412	4.052	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2OC)ccc1OCCn1c([N+](=O)[O-])cnc1C	13073180	SXUYNAGBEZRDPT-UXBLZVDNSA-N	481.505	4.491	30	40	JIEB	
Cc1cc(OCc2nc(C#N)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)ccc1Cl	13609371	HUZWDEIMXDWVGU-UHFFFAOYSA-N	466.925	4.138	30	40	JIEB	
C=CCN(C(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1	14723663	KUYPXJOYUFFHBN-UHFFFAOYSA-N	463.563	4.303	30	40	JIEB	
COc1ccc(CN/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OC	20195785	ASVYNNDDRVTRIA-CVKSISIWSA-N	451.479	4.323	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20219472	JWAKNVUFIGGJNV-XMMPIXPASA-N	482.577	4.021	30	40	JIEB	
C=CCn1c(COc2ccc(OCC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1	32611898	ONUKWRCNSFBEFZ-UHFFFAOYSA-N	454.552	4.181	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(Oc3ccccc3C#N)nc2)c1	32915378	JLFPWLKHAMXABN-UHFFFAOYSA-N	464.547	4.337	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1	102803633	OXFWPJJPQFIZHZ-MOBKVPTQSA-N	464.474	4.025	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O	103993169	GKYHPGVQGAFTJM-TVXPFAQOSA-N	485.536	4.389	30	40	JIEB	
Cc1ccc(COc2c(Br)cc(/C=N/NC(N)=S)cc2Br)cc1	408734640	AVGYTACXNVFCGZ-DNTJNYDQSA-N	457.191	4.266	30	40	JIEB	
CC/N=C1/S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(=O)N1CC	408932250	VDLAJYAZKREOAO-ZTQANLJXSA-N	453.564	4.333	30	40	JIEB	
COC(=O)C1=NN(c2ccc(OC)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	2409336	WMXQTUMYISTGNN-JOCHJYFZSA-N	455.561	4.420	30	40	JIEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccccc3Br)s/c2=C(/C#N)C(=O)C(C)(C)C)c(C)c1	3279740	OZZQNTOJEXIKFN-CZTLQWBISA-N	495.442	4.397	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	12389110	RHLWEISRBKNQDQ-FPTDNZKUSA-N	478.505	4.084	30	40	JIEB	
Cc1cc(C)c(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1	12445120	ABNBMRHQIQZAPA-DQRAZIAOSA-N	466.650	4.020	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1	12894539	ADJDLJBGCGGWBN-DUXBZUBYSA-N	465.623	4.406	30	40	JIEB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCSCc1ccccc1C#N	12913963	OUTAIQBKDQGAJL-KROKWJMESA-N	453.652	4.265	30	40	JIEB	
Cc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2c(-c3ccccc3)csc2n1	13128831	SSSUVFVSVDKJRZ-UHFFFAOYSA-N	475.599	4.049	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16741407	GHUDHHSGEALMJQ-DEOSSOPVSA-N	474.513	4.276	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc([N+](=O)[O-])c1	20267202	MCMOSQPAPCNKRI-BXKMTCNYSA-N	493.560	4.228	30	40	JIEB	
COc1cc(/C=N\Nc2ccc(C(=O)O)cc2)cc(I)c1OC(C)C	36046204	OLNURMJMAJVOHA-JMIUGGIZSA-N	454.264	4.231	30	40	JIEB	
C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1	96398882	AHGMIVLDPKXJMN-BWAHOGKJSA-N	480.546	4.119	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C	102704989	QRFAWCPNXWGYQQ-LFVOPCPISA-N	478.526	4.181	30	40	JIEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1	102861928	JCTHTYWWQRQQCK-NXLSWJSLSA-N	450.579	4.330	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1	102873732	CGTVTQIEYPTVFN-MOBKVPTQSA-N	456.970	4.421	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1	104706050	VSGXXAPBRRBXLQ-XAACISSWSA-N	481.346	4.178	30	40	JIEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1	108939815	DTPNTJBJEKTGEO-HMAPJEAMSA-N	475.501	4.131	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	169682498	RFJWHYIMVCMRNC-LJWSRQHQSA-N	475.501	4.104	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	222314119	QMMUBINOZXWFCU-ZOTRYGMQSA-N	482.290	4.004	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br	408874495	CPVKBOBJRSDREU-YVLHZVERSA-N	479.327	4.422	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C(=O)OC)cc1	408907892	PZZZDZHEAGTCKT-AUEHGNIOSA-N	471.491	4.023	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1	3364045	HHVAFBXBTMFWAR-UHFFFAOYSA-N	460.606	4.284	30	40	JIEB	
Cc1oc(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)c(C#N)c1C	9095741	ZVRBEIPHEOEKHS-UHFFFAOYSA-N	466.544	4.086	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1	9243800	CQIPJIJSAGIHHK-JOCHJYFZSA-N	464.474	4.100	30	40	JIEB	
CC(C)Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccccc1F	9318394	MKLYCGXOHMQVKH-UHFFFAOYSA-N	454.487	4.251	30	40	JIEB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9870262	STWJJBTZEKRASH-MHZLTWQESA-N	450.498	4.358	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1	19928941	PUKHMCPEUXDAEL-XMMPIXPASA-N	464.562	4.098	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1	20149790	XXFJQDHVCCPXRO-HXUWFJFHSA-N	457.596	4.079	30	40	JIEB	
CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C#N	58822072	GYHAMUDFOXCVQV-OYKKKHCWSA-N	453.523	4.306	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC	59176583	TUQRPMVLUXGERE-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	102861648	ALBXSIRPHISGIG-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	108992203	SBEYKUWSWQVXLW-KRWDZBQOSA-N	495.605	4.093	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)OC)c3ccccc23)C1=O	409123268	BKEZVUBWLLZNLI-MOSHPQCFSA-N	462.527	4.358	30	40	JIEB	
CNC(=O)C(Cc1ccccc1)=N/C(O)=C(\CC(C)C)[C@H](CSc1cccs1)C(=O)NO	1560411831	MAADNGKWYUAWSE-CSTOWGHQSA-N	475.636	4.207	30	40	JIEB	
CC1(C)Cc2cccc(OCC(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)c2O1	2664565	FVNIPASBRUBEHZ-UHFFFAOYSA-N	452.561	4.433	30	40	JIEB	
CCOCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O	3222001	KHZTVFUZUKEFRC-UHFFFAOYSA-N	456.955	4.079	30	40	JIEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	3428629	GIQHRQFWGWOCNW-CYBMUJFWSA-N	478.540	4.451	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)c(O)c1	4764819	VMPFYXZSYACLCX-CHVDNLQBSA-N	497.588	4.280	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1Cl	9292971	MAFBLZSKNINHKB-FQEVSTJZSA-N	455.898	4.115	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OCC)c2)cc1	9328897	RVMDIRDQOFUZLX-QFIPXVFZSA-N	464.474	4.269	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@H]21	9358507	NFPFTRNKHLOOPI-JVNMPXIPSA-N	481.346	4.097	30	40	JIEB	
Cc1cc(C(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c(C)n1C[C@@H]1CCCO1	9612912	VILSTSDBBDSFNW-FVNWOWOISA-N	478.467	4.381	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	14134198	GUDNZORUZYKRAU-NSHDSACASA-N	497.433	4.449	30	40	JIEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc(I)c1O	18196767	CBPUBBQKHFZDCU-IBGZPJMESA-N	491.281	4.299	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287515	SDISBFOHOCFJDL-MRJHHRETSA-N	461.430	4.082	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1	102865349	ARUYIKKIYHHZKI-FYPOKDMHSA-N	478.589	4.172	30	40	JIEB	
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	107748047	XXGBBDRSECIVKS-UHFFFAOYSA-N	472.954	4.214	30	40	JIEB	
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CCCCC4)cc3)cc2)CC1	222853217	AZVWNYNKEUSKSI-UHFFFAOYSA-N	451.592	4.424	30	40	JIEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)cc1	408918316	JAVFUNDHLIXWFG-CSCWZEDUSA-N	477.358	4.415	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1OC	409335703	YUHUNPQEWKCOFH-UHFFFAOYSA-N	454.552	4.100	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C	409357324	IQNBBJLVQQJHLJ-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
COC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br	1531383116	BMPMLVBZKKTAAM-VULFUBBASA-N	492.329	4.260	30	40	JIEB	
COc1cc(C(=O)Nc2ccc(-n3c(N)c(C#N)c4nc5ccccc5nc43)cc2)cc(OC)c1OC	2398299	QNWUAZDGTCPWGP-UHFFFAOYSA-N	494.511	4.306	30	40	JIEB	
O=C(Oc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3113303	YHDDXCJTHRKNTH-PCLIKHOPSA-N	476.445	4.309	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccnc3)cc2)c1	8741459	QZFGBFWOJSHDMW-RUZDIDTESA-N	471.557	4.109	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1C1CCCCC1	9492408	DRPLMGFWEOUCOY-GOSISDBHSA-N	480.638	4.429	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1	20133561	LFEJHEGYNLKGCI-HSZRJFAPSA-N	481.593	4.037	30	40	JIEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O	32739218	REBPNXNXZDXGOT-LNVKXUELSA-N	464.012	4.237	30	40	JIEB	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(Cl)cc1	33652890	JHFNCJJAUDGRGP-ZVBGSRNCSA-N	489.766	4.089	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OC)c1OCC(=O)OCC	59135593	OAAYXGSYWNLPQN-XDHOZWIPSA-N	482.464	4.011	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2	61997537	FQIIHRRVNVYASB-KAVBHCITSA-N	478.555	4.354	30	40	JIEB	biogenic
CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102513406	BOXPSSXLMVZIGN-MOBKVPTQSA-N	481.574	4.254	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	108285313	DOLUFAMRBVFWML-OAQYLSRUSA-N	467.570	4.461	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)[C@@H]1C[C@H]31	222323028	YOLRTDIEYOGEPB-IVVZWGGTSA-N	482.290	4.004	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	222350545	XJWYJRIGKXLOAA-VAUGQHJTSA-N	464.905	4.164	30	40	JIEB	
Cc1cc(O)nc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)n1	225246972	OFBZRAHHRQPVIF-QHCPKHFHSA-N	462.531	4.383	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408789914	SOSSNXRHNCNRAC-OAQYLSRUSA-N	497.931	4.032	30	40	JIEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)O	409294976	CNMJNWFUGFHHOD-UHFFFAOYSA-N	499.479	4.173	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1ccccc1	409345702	NBBQPVJDSGXXTF-UHFFFAOYSA-N	450.292	4.326	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1	2425457	AYOXYIIXGNUKMG-HXUWFJFHSA-N	453.502	4.362	30	40	JIEB	
CNc1ccccc1C(=O)/N=C(/NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1	8758433	CMIMKJBRQVYPAK-UHFFFAOYSA-N	471.565	4.066	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9272826	FSEYWSSIBVQTFD-QFIPXVFZSA-N	457.442	4.336	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	9411373	NRFZIXBMQZMEHV-HSZRJFAPSA-N	469.534	4.106	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1	9455274	DBVAGZXXHTXRQP-QHCPKHFHSA-N	451.519	4.196	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1	9507993	IDWUIXRELLYXRL-DEOSSOPVSA-N	458.514	4.194	30	40	JIEB	
COc1ccc(-c2oc(NC(=O)CSc3ncn[nH]3)c(C#N)c2-c2ccc(OC)cc2)cc1	12487523	XKKABNVXLIYBMP-UHFFFAOYSA-N	461.503	4.351	30	40	JIEB	
C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2	13141769	DBYDYNLXCIHDAE-AQTBWJFISA-N	456.498	4.299	30	40	JIEB	
COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OC	16195149	VKQCZVQRIPKXMG-DHDCSXOGSA-N	484.290	4.339	30	40	JIEB	
CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1	16694788	KKMSLXJAURFSJQ-SOFGYWHQSA-N	477.477	4.131	30	40	JIEB	
C/C(COc1ccc([N+](=O)[O-])cc1)=N/NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	17060708	DAHPKTGMUHHXCJ-OCKHKDLRSA-N	452.703	4.288	30	40	JIEB	
CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O	35183276	RJSPDPPNHXARNK-QHCPKHFHSA-N	451.482	4.480	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc(Cl)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	35211317	YZEAANHVKLGIHV-NDENLUEZSA-N	469.907	4.023	30	40	JIEB	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(N)=O)C(=O)O)C2=O)cc1	101014861	WYLCPXOTGCYINL-CMAIMYMYSA-N	478.636	4.346	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	102535662	MORSFMPBBUIAIF-NXLSWJSLSA-N	474.513	4.038	30	40	JIEB	
CC1(C)[C@@H]2CC=C(/C=N\Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])[C@H]1C2	195548139	DMMOUGSBZRBCMP-UREKLIPOSA-N	484.534	4.484	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC#N	408773430	QLKYDLXPIWFRED-LICLKQGHSA-N	498.333	4.033	30	40	JIEB	
C#CCOc1c(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1OC	1531229770	FIXBRPSNLOEQBM-MFKUBSTISA-N	468.351	4.404	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	9191774	XYWAGYAVJATYKY-QHCPKHFHSA-N	484.618	4.084	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3csc(-c4ccc(OCC)c(OC)c4)n3)cc2C1=O	9283615	RYHKZGQZQHBOJQ-UHFFFAOYSA-N	478.526	4.356	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1OC	20188935	UZKJQDIKRKGHGW-NRFANRHFSA-N	472.969	4.277	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1	20392188	RLKAKARNPVOUES-RUZDIDTESA-N	471.557	4.191	30	40	JIEB	
CCCOc1c(I)cc(/C=N\Nc2cccc(C(=O)O)c2)cc1OC	32706856	XPUARLPYQNYAAB-JAIQZWGSSA-N	454.264	4.233	30	40	JIEB	
COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c(OC)c1	59566449	BGPKKRVZBATEHF-HNXXGLCESA-N	474.517	4.379	30	40	JIEB	
C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc3c(c2)OCCCO3)=N1	62750991	WRFRMQXCMGDSGA-UHFFFAOYSA-N	486.981	4.423	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	100918716	RCPVSLMJYLZQQW-FXFSXJFASA-N	483.546	4.048	30	40	JIEB	
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	101087248	KXQKHVZVUIXGJN-WOOAAIBNSA-N	480.274	4.379	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1	102924990	IHCZPZRRTOTHNT-ZHHPLPSFSA-N	463.509	4.323	30	40	JIEB	
C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	107598394	GCNXDWPDPDJGEU-XYGWBWBKSA-N	482.561	4.473	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cccc(C(F)(F)F)c1	408538172	YXYNIBHCJBWDRW-CQSZACIVSA-N	454.202	4.069	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C	409348123	RKWYAPMTTVJUGS-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OCC)c1	1531326823	RESLADTYFMVCHR-AFUMVMLFSA-N	486.366	4.326	30	40	JIEB	
CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O	868331	CWDLJPOSYGJLKO-FBCYGCLPSA-N	455.106	4.236	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	1461139	OKMKYMQOSYTWSJ-RMZUICIMSA-N	469.578	4.429	30	40	JIEB	
C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nnc(CCC)s3)nc21	3647973	UDYKYFVIINGQHD-HNNXBMFYSA-N	453.597	4.479	30	40	JIEB	
CCOC(=O)CN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O	8722235	XTGXDTPWTCDEDT-WSDLNYQXSA-N	459.527	4.469	30	40	JIEB	
Cc1cc(C)cc(/N=C(O)/C(C#N)=c2\s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1	8951714	LADIRNFJKHLZQT-JVUOWDJMSA-N	496.548	4.215	30	40	JIEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1	12525212	UXQJWQRCLAYXMB-UHFFFAOYSA-N	483.450	4.445	30	40	JIEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(C2CCCCC2)cc1	12561433	CCZCZSFNIGHGAG-XIEYBQDHSA-N	486.594	4.500	30	40	JIEB	
C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)c(OC)c1	13505975	QAPVAERUGPGDQT-SANMLTNESA-N	494.613	4.389	30	40	JIEB	
Cc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1	14121982	XOIQEXBVZMPKLY-UHFFFAOYSA-N	453.593	4.245	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1	16944268	CGAILPUZLGKBLU-AREMUKBSSA-N	485.584	4.499	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1	102434973	MKQKBJJABHALDG-YDJIHCHBSA-N	474.351	4.224	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc3ccccc3n2C)cc(I)c1OCC	408648846	CMXKWXMSPMPVFH-CIAFOILYSA-N	464.307	4.421	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)Nc2cccc(C#N)c2)cc1	3350826	AEVXBLUGWWDIJD-RUZDIDTESA-N	475.570	4.274	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCOC)c1	8384173	SDQMNPKPDNMHGI-HSZRJFAPSA-N	451.519	4.265	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1	8914629	RBUSFFACJKVXQM-JBCNATCCSA-N	491.371	4.138	30	40	JIEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)NC1=O	9463951	GPIYXRPTGOTLRF-HGQHNSGJSA-N	489.553	4.241	30	40	JIEB	
CCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	11865351	RKMRXWQWOIRPOQ-MYBWFIKISA-N	484.552	4.188	30	40	JIEB	
O=C(COC(=O)CO/N=C1\c2ccccc2[C@@H]2C=CC=C[C@H]12)Nc1ccc(OC(F)(F)F)cc1	12542682	RPWKIQCJWQLYMN-QOYHMDIBSA-N	472.419	4.327	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cccc(Br)c1	12661141	FWMMAHQJJPXBAK-DEDYPNTBSA-N	469.361	4.224	30	40	JIEB	
CC(C)CCOc1ccc(/C=C/C(=O)c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)cc1	13062816	MGYJEFWHSONUGF-DHZHZOJOSA-N	485.602	4.493	30	40	JIEB	
C=CCn1c(SCc2c(C(=O)OCC)sc(N)c2C(=O)OCC)nnc1-c1ccoc1C	13141537	AMDKKNZDRZHHJR-UHFFFAOYSA-N	476.580	4.322	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(CC)cc1	13505765	NRTOKSYONOBRJD-RUZDIDTESA-N	466.582	4.079	30	40	JIEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1	13681750	GVZUYBRVRVBECK-UHFFFAOYSA-N	466.390	4.240	30	40	JIEB	
N#C/C(C(=O)Nc1ccccc1Cl)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	13811380	WUCMPZFJQIEVFN-VMYUTTFESA-N	492.387	4.348	30	40	JIEB	
C=CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	14086390	NPDMUUSZSNEYIY-UHFFFAOYSA-N	479.558	4.253	30	40	JIEB	
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccccc1	16675858	FCCIPHJVTQDLEC-XMVGPFMNSA-N	471.604	4.037	30	40	JIEB	
COc1cccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)c1OC	16955926	LCOYSMDHZZESKD-OEAKJJBVSA-N	472.592	4.058	30	40	JIEB	
CCN/C(=N\c1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	17136182	BQIPIBWLYQQZRQ-INIZCTEOSA-N	465.453	4.066	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(OC)c1	18010172	BGUJGTXHPFOPOP-HRCLSFSHSA-N	497.588	4.193	30	40	JIEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)C1=O	36397174	YPCLLZZHWQFOAC-RUZDIDTESA-N	474.904	4.410	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OC)c1OCC(=O)OCC	59136391	MTPQMMOVYMVVDU-SFQUDFHCSA-N	498.532	4.176	30	40	JIEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	100496632	WIFAQXPXHYQJTJ-JBCNATCCSA-N	451.862	4.326	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	101317083	MIFDRWPYUWXSNJ-ICAWXIASSA-N	477.051	4.309	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102169764	ZYDVCATYKIQJEA-NXLSWJSLSA-N	450.579	4.403	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102491422	CHDRUHNPCJYPGH-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccs2)nc1C	102711575	NDNDIXCMQRNAEN-DPEHCCBOSA-N	458.517	4.217	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102930533	NXIPJRQQEIAJIA-YDJIHCHBSA-N	465.849	4.278	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2ccccc2c1	108975768	SXAKTIXJNFBZSW-UHFFFAOYSA-N	489.576	4.460	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)s1	224341272	PDMNYEJVSSSARU-UHFFFAOYSA-N	476.605	4.013	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1	225606413	QJYGTEBMBBMXFN-CYBMUJFWSA-N	481.452	4.306	30	40	JIEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccccc1	409329870	IBHPHQIAKYTOIT-UKWGHVSLSA-N	451.367	4.231	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409346258	LVNQABKOMRRROR-QFIPXVFZSA-N	479.606	4.331	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409348452	STKJAAVSHIXAJB-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1	409361785	DYOUAIXZGAQDEX-UHFFFAOYSA-N	469.998	4.341	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)O	1531346854	ADQMQRFKDAJDCG-AUEPDCJTSA-N	478.730	4.111	30	40	JIEB	
O=S1(=O)CC[C@@H](NC(=S)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C1	3177530	BKHZCPYOJRVEKI-SECBINFHSA-N	470.457	4.043	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1C	6499152	BMWYNCOHPXWDCL-OAQYLSRUSA-N	464.474	4.100	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9312716	GMERRSOUJWYNHS-CRICUBBOSA-N	495.572	4.422	30	40	JIEB	
O=C1/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(N2CCCCC2)=C(O)c2ccccc21	9355015	LSHJJBYJNVCSEK-NKFKGCMQSA-N	475.364	4.188	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1	9380659	BZSVCJIWLCTBTP-HXUWFJFHSA-N	466.335	4.314	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O	9466046	AXLNUQUDHTTZHK-IBGZPJMESA-N	497.642	4.433	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nnc1-c1cccs1	14062664	ONQDRNVCWKVEFZ-UHFFFAOYSA-N	460.606	4.260	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	16735789	CCWRYUKGEZCMOS-VWLOTQADSA-N	478.589	4.489	30	40	JIEB	
CCOc1ccc(N2C(=S)N/C(=N\c3ccc(C(=O)N4CCOCC4)cc3)C23CCCC3)cc1	16948689	UGLTWYUGFNODHZ-UHFFFAOYSA-N	478.618	4.295	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1Cl	17884880	BBKNEPOTESLTGK-NWAJEPAYSA-N	457.873	4.474	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)c(C)c1	24080766	OTLXMWSJBWFVEM-QHCPKHFHSA-N	454.542	4.453	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102492643	MMDSPOXEWRRQKK-MOBKVPTQSA-N	459.458	4.405	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1	102888277	KHDDOKAZRTZDTR-IUKMQXEJSA-N	471.509	4.131	30	40	JIEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(=O)c1cccc2ccccc12	408889425	GQLDMIXEJPDWGB-WYMPLXKRSA-N	472.364	4.387	30	40	JIEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1O[C@@H](C)C(=O)O	409232158	HFIBESBPZRJJLW-GTFBCQIPSA-N	482.558	4.330	30	40	JIEB	
CCCOC1CCN(C(=O)c2csc(Nc3cccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1	585295053	YJTYHDHMCARYJO-SFHVURJKSA-N	468.627	4.016	30	40	JIEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@H]2c2ccc3c(c2)OCO3)cc1	1481168	YQNZLNDHNVGQJC-QHCPKHFHSA-N	458.470	4.380	30	40	JIEB	
CCOC(=O)[C@](NC(=O)Nc1sc(C)c(CC)c1C#N)(OCC(F)(F)F)C(F)(F)F	2283882	CLGHYZNFYQPLQV-HNNXBMFYSA-N	461.384	4.013	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2	2470574	YXGYURBOZZOZSQ-QFIPXVFZSA-N	450.520	4.278	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc(Br)cc1	6446701	YCDHVIDPERJWKR-FQEVSTJZSA-N	466.335	4.314	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)oc12	9046662	RKYLPRALROYLGG-YDJIHCHBSA-N	454.910	4.078	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9350245	MTWAPDUKJQTBSZ-AYWGPLOBSA-N	481.549	4.146	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(OC)c1	9851427	GNYZDCQXNBHAOK-FDHBPBSMSA-N	467.547	4.018	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Br)c2)c(OC)c1	10035388	NQQBLCCDGKQWRU-PEBXRYMYSA-N	481.350	4.474	30	40	JIEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccc2c(c1)OCO2	12421217	QMQOUVNFMOSVOX-UHFFFAOYSA-N	480.546	4.119	30	40	JIEB	
Cc1ccsc1/C=N/n1c(C)cs/c1=N\c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12563918	OQCCDHLGHJTCAU-MPAXWDSHSA-N	497.067	4.017	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)c1	17179704	GCQYZMDJWGPUBE-QHCPKHFHSA-N	451.567	4.099	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1	20219321	PLGDQGXYPXCDPI-XMMPIXPASA-N	478.589	4.285	30	40	JIEB	
CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)Cn1c(N)nc(C#N)c1C#N	32810183	BYYFLEAZOATVRW-UHFFFAOYSA-N	489.344	4.059	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	59176633	RGWHOZCIOXJQCP-UHFFFAOYSA-N	466.563	4.177	30	40	JIEB	
O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	59566798	PRZNJZLBZFGSBG-XGICHPGQSA-N	455.235	4.407	30	40	JIEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)NCCOc1ccc(C(F)(F)F)cc1	84804971	FNTYKBLHDSKOKK-UHFFFAOYSA-N	487.272	4.312	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	101293847	QPEFKYNJZMALEY-ZHHPLPSFSA-N	460.486	4.491	30	40	JIEB	
N#Cc1c(N/C=C2/C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)sc2c1CCCC2	109267793	WIGQPTDQMNVJFZ-LCYFTJDESA-N	460.943	4.035	30	40	JIEB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1	222691938	IHOFUTNPLWCGJP-UHFFFAOYSA-N	461.543	4.369	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	408617201	IOKTZPPVUZRERM-UHFFFAOYSA-N	496.585	4.411	30	40	JIEB	
COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)c(OC)c1	408777810	JIJWBFZFRJTUSB-WSDLNYQXSA-N	479.352	4.288	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c([N+](=O)[O-])c1	409034832	OHQUZUDKBLIOSX-UHFFFAOYSA-N	468.506	4.071	30	40	JIEB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	409240997	WBMPFSOYKNXUDX-ZVHZXABRSA-N	467.529	4.060	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1	409345036	KDDWCZXYUGNTOD-UHFFFAOYSA-N	495.835	4.033	30	40	JIEB	
CSCC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O	1814077	HCHGMYGLSQCNPW-SFHVURJKSA-N	453.589	4.245	30	40	JIEB	
COc1cccc(/C=C2\S/C(=N/Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)NC2=O)c1O	8665152	ZMHFZXWJFYPVTJ-SXGWCWSVSA-N	469.504	4.020	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	8779288	ZHIGLUXAWSGQPE-KRWDZBQOSA-N	484.555	4.481	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1	8816728	SREHGYOHCXZQJB-FQEVSTJZSA-N	484.325	4.453	30	40	JIEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	9096815	AVSZWDVTWWWECZ-CIAFOILYSA-N	475.870	4.403	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1	9404143	LORCQQHODXIUKM-UHFFFAOYSA-N	499.614	4.442	30	40	JIEB	
C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O	9491843	NJNCALUECJWNJZ-UHFFFAOYSA-N	488.013	4.014	30	40	JIEB	
COCC/N=c1\scc(-c2ccc(OC)cc2)n1/N=C/c1cc(Br)c(O)c(OC)c1	12655625	IIDXHBJVVNWTAZ-KRJGEVQMSA-N	492.395	4.131	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16734269	CUDVOPSVGNKLLP-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCOc1ccc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198180	IBEYOYWLDLEKBG-VOIUYBSRSA-N	476.533	4.118	30	40	JIEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	20219461	YGKWPUCXUJRSKL-DEOSSOPVSA-N	466.578	4.401	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1	59415086	FQIIHRRVNVYASB-NMVSFQQOSA-N	478.555	4.354	30	40	JIEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	86053411	VPXGMJZAWKVFDS-OAQYLSRUSA-N	496.907	4.122	30	40	JIEB	
CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(OC)cc2)cc1Br	100903285	WCTDHJDPNRZTOK-JOVIJJHYSA-N	462.369	4.322	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101293897	HNNNEXFRIDWOIT-SBXHHDGASA-N	457.530	4.268	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102705325	KLZSJFRPTIXXSO-LFVOPCPISA-N	452.850	4.049	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC#N	106737258	PSNBNHJTNALSGM-GXHLCREISA-N	458.879	4.216	30	40	JIEB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1	260743222	OHWXEHPBVJIGHE-KRWDZBQOSA-N	488.009	4.333	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC	409136325	SKYQRBWYTNZAAG-BOPFTXTBSA-N	461.326	4.414	30	40	JIEB	
CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC	409173214	HPPDZEXQTJYYML-BVGVAWRYSA-N	495.601	4.190	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OCC)c1OC	409233473	SJHWHGQSBSBTRO-CPNJWEJPSA-N	450.560	4.271	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)=O	409319560	IGWFVCPSAQOXQS-UHFFFAOYSA-N	487.310	4.217	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1	409337556	YZFGTWKYWXCNRN-UHFFFAOYSA-N	484.310	4.194	30	40	JIEB	
COC(=O)COc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409401171	CLQYSHLXEAGOBD-UHFFFAOYSA-N	492.329	4.260	30	40	JIEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1)S(C)(=O)=O	409411807	ZVQGQLDQOAENJO-UHFFFAOYSA-N	499.614	4.000	30	40	JIEB	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)c(OC)c1	1081803260	GBKPWCCKRYFNJD-RIDKEVFESA-N	474.465	4.475	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c(OC)c1	1531230444	VMRWZYDKHVZEBN-LITAXMHPSA-N	460.328	4.278	30	40	JIEB	
N#Cc1nc2c(-c3nc4ccccc4n3Cc3ccccc3)c(N)n(C[C@H]3CCCO3)c2nc1C#N	946903	JDQYXIRKTAAYQC-GOSISDBHSA-N	474.528	4.001	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	8838116	ZJEVJGYITCRAAT-JOCHJYFZSA-N	481.574	4.411	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2F)cc1OC	8926805	BIIDEEMQHXJFSZ-QFIPXVFZSA-N	471.481	4.066	30	40	JIEB	
Cc1cc2nnc(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)n2c2ccccc12	9283475	JGJIPTGULOKKGZ-UHFFFAOYSA-N	459.531	4.001	30	40	JIEB	
COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1	9310088	JUYTVYLPWULPLG-OAQYLSRUSA-N	484.604	4.021	30	40	JIEB	
O=[N+]([O-])c1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1	9442106	CNOHNSBYKDQDFX-CIAFOILYSA-N	475.870	4.403	30	40	JIEB	
CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(=O)(=O)N(C)CCC#N)c1	9635488	JWPSBBBBLWIVJL-UHFFFAOYSA-N	482.528	4.338	30	40	JIEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O	9704167	AICBWRQKWPFANH-UHFFFAOYSA-N	467.982	4.129	30	40	JIEB	
C=CCSc1ccccc1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1	12522268	ABSRMZIKDNVPPS-UHFFFAOYSA-N	481.647	4.421	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCN(Cc3ccccc3)CC2)nc2cc(Cl)ccc2c1=O	12762394	XTIVBIITHYLKEQ-UHFFFAOYSA-N	483.037	4.109	30	40	JIEB	
CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cc(Br)ccc2OC(F)F)cc1	12792046	BCCRISSRIFZLAQ-WEVVVXLNSA-N	454.267	4.414	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1	12906635	GEFUNRVBVUWCSS-UHFFFAOYSA-N	490.368	4.272	30	40	JIEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	14135042	NJFVKMWDAQITBB-LQDNNDEMSA-N	458.311	4.199	30	40	JIEB	
Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c(C)c1C	16154861	JZQUEFGJKWISQF-UHFFFAOYSA-N	477.652	4.280	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C	17137929	FHAMTBXDPSRHTH-HSZRJFAPSA-N	451.567	4.099	30	40	JIEB	
N#Cc1cc(C#N)c(-n2cccc2)nc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20389514	KUVBIMYZBVVIQJ-UHFFFAOYSA-N	457.847	4.009	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1	100213128	GQPKKVFOGCPUAH-UEAMBXKFSA-N	459.955	4.415	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102655305	ZDHUGFUZDDLUKS-QHGVZKGJSA-N	457.530	4.027	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102876451	DJZLOPJPNBUAOU-BQHDEFSVSA-N	457.910	4.045	30	40	JIEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1cc(Cl)ccc1OC	102887416	OLRBGQRQMLBNSQ-UHFFFAOYSA-N	453.992	4.496	30	40	JIEB	
O=C(O/N=C(/Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408723634	YNILJTZLTGRKTB-QOCHGBHMSA-N	450.363	4.215	30	40	JIEB	
CN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)SC1=Nc1ccc(N2CCOCC2)cc1	409097577	IZFDQODWXJHKQZ-XMIRZNSJSA-N	488.569	4.246	30	40	JIEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O	409189765	IIVMAISWJDMVTP-CAPFRKAQSA-N	464.518	4.101	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(OC)c1O	409365078	XBVLGZCXAPXNJV-NDENLUEZSA-N	452.532	4.421	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)O	1531234247	QTCVIYZPURVTLV-NISMRDLLSA-N	472.339	4.407	30	40	JIEB	
COC(=O)COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384094	CLQYSHLXEAGOBD-VULFUBBASA-N	492.329	4.260	30	40	JIEB	
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C	3643533	SULVGSPOGIBNBK-IBGZPJMESA-N	474.494	4.356	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccccc1F	4767570	KBIQBJRBQVMMRJ-PNDGYVOYSA-N	463.505	4.182	30	40	JIEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCCCC#N	9234193	GWIIIGTZXLBJLE-KGENOOAVSA-N	465.531	4.361	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1	9329390	MBADEOUEXIJRHM-SBXHHDGASA-N	450.579	4.485	30	40	JIEB	
CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)N4CCCCC4)nnc3c2CO1	9487722	VOIDWFCGLFAZGF-UHFFFAOYSA-N	476.606	4.300	30	40	JIEB	
CN(c1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1F	9491880	SMPLZSCLSIDRSM-UHFFFAOYSA-N	473.913	4.193	30	40	JIEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(Br)cc2)=C(C(C)=O)S3)cc1	9712840	CPSNGMMLKHFXBO-UHFFFAOYSA-N	499.390	4.188	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccc(Br)cc1	13346600	JUNHWWQAEBRRGL-UHFFFAOYSA-N	473.352	4.323	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2Cl)NC1=O)Nc1ccc(I)cc1	17084634	XQUDSERZZFLNDN-AWEZNQCLSA-N	485.734	4.193	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634907	JWOPGXYVSQWCLB-FEFOZPMWSA-N	454.923	4.006	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F	33470016	WWRMUVUXLXPBPF-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC(CN3CCCC3)CC2)c1	71775292	ALTGOFQTXYVJJI-UHFFFAOYSA-N	478.593	4.391	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(I)cc1	97759510	HTEFZUWZQVLZNA-BAOKRACBSA-N	483.306	4.020	30	40	JIEB	
O=C1C/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)c2ccccc21	102934632	UQEZUHGEIMVARL-CLCOLTQESA-N	470.894	4.452	30	40	JIEB	
CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408564413	CQUYHNLFZKFOQW-OEQAEZTDSA-N	498.539	4.058	30	40	JIEB	
O=C(O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409306073	OGLIAQQBHUDRAZ-UHFFFAOYSA-N	484.424	4.064	30	40	JIEB	
Cc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/n1c(=O)c(C(C)(C)C)nn2cnnc12	9637385	UJDWRBVYBVOUAP-WKULSOCRSA-N	480.528	4.147	30	40	JIEB	
C=CCn1c(SCC(=O)NCCOc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O	12766213	RBLNUTHNCOVIJA-UHFFFAOYSA-N	464.374	4.177	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nnc1[C@@H]1COc2ccccc2O1	12911975	ZHHDOSGRWWGFBH-REWPJTCUSA-N	498.605	4.482	30	40	JIEB	
C=CCc1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c(OC)c1	12944021	IHHVQQHYVKWELX-QHCPKHFHSA-N	469.541	4.149	30	40	JIEB	
C=CCNc1nc(C(=O)OCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cs1	15151350	YWWYQPAGAHLGES-QFIPXVFZSA-N	476.558	4.284	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1c[nH]c2ccc(Br)cc12	15906403	SZCOHKLBSHBVAO-WSDLNYQXSA-N	492.355	4.069	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1	19867890	QPDSVPYWWGSDAN-QZOYNPEPSA-N	464.562	4.024	30	40	JIEB	
COc1ccccc1C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1	19925742	RSSBGBNRIADQQV-UHFFFAOYSA-N	452.558	4.470	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1	20228654	LFDFICLQILBUPR-JOCHJYFZSA-N	454.954	4.435	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1	20358209	LJPZMMARTFZUPP-DEOSSOPVSA-N	466.578	4.347	30	40	JIEB	
N#C[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC12CCCCCC2	20466934	ICGDKJGUHLYMQB-XMMPIXPASA-N	455.606	4.112	30	40	JIEB	
CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1OCC	20761604	LJDNEHAGFXNOOK-CIAFOILYSA-N	454.308	4.221	30	40	JIEB	
CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc([N+](=O)[O-])c4)nc4ncnn34)c2C#N)C1	36619108	LFFUMYKFJNKFDF-ZDUSSCGKSA-N	473.518	4.400	30	40	JIEB	
CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1	96797736	ODLSAQJUSJKNBU-UZLBHIALSA-N	454.573	4.396	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)c1	102507084	SLVPPHDLRVGCNN-NXLSWJSLSA-N	474.513	4.038	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919745	SIROPVWLPAVZCN-KRUMMXJUSA-N	469.545	4.159	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	222323121	YOLRTDIEYOGEPB-ZOTRYGMQSA-N	482.290	4.004	30	40	JIEB	
CC(C)(C)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)cc1	408721295	OADWYFCRXQKDRJ-FMCGGJTJSA-N	466.343	4.106	30	40	JIEB	
C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC	408820696	YEPFYWWNKVGHKF-NRFANRHFSA-N	454.910	4.079	30	40	JIEB	
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	1436449	FHLVZPJYLPBMCY-QFIPXVFZSA-N	478.545	4.057	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	8902863	JDNAMVRZEXJOTC-IUKMQXEJSA-N	496.604	4.255	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1OC	9330059	HUKRACHZKYENJW-LRTDBIEQSA-N	478.526	4.267	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9350079	OPHZTNCRQDEMQP-HSZRJFAPSA-N	481.549	4.160	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2C1=O	9701519	XXVWXVKULKQCLR-HSZRJFAPSA-N	470.481	4.014	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2	12794860	YXZQFZZNTIHGBY-UHFFFAOYSA-N	478.452	4.235	30	40	JIEB	
COc1ccc(OC)c([C@@H]2CC(=O)N(c3ccc(Br)cn3)C3=C2C(=O)CCC3)c1	13567965	AKHAHAQMWQMMJH-INIZCTEOSA-N	457.324	4.389	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	19972613	OVSMYQYEYJNACU-XMMPIXPASA-N	482.577	4.028	30	40	JIEB	
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)c3ccccc3)c2C#N)cc(OC)c1OC	20812955	FHQHCAIJLPUQBA-UHFFFAOYSA-N	460.515	4.075	30	40	JIEB	
CCOc1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)ccc1OCc1ccncc1	31894072	VWPVWDAYFPKJPS-UHFFFAOYSA-N	470.573	4.279	30	40	JIEB	
O=C(OCc1ccccc1)[C@H](CCc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	44136041	LZGKDPMCUWAKPE-QFIPXVFZSA-N	455.488	4.045	30	40	JIEB	in-vitro
C=CCc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3)NC2=O)cc(OC)c1OCC(=O)O	59678915	RESLTVHUCGPWQD-ZDLGFXPLSA-N	458.923	4.432	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313433	ISSBDNJMBZMQBU-IUKMQXEJSA-N	478.589	4.412	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102491076	PUSJGWSAQVCFKS-LFVOPCPISA-N	454.479	4.240	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102506771	YQRFPZVZANRWGY-MWCANZRFSA-N	495.572	4.266	30	40	JIEB	
O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102613960	CHTDPOKOMBGEHI-JBCNATCCSA-N	459.414	4.125	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102880879	NDCGJCBBPNKPBG-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
CCCCCn1/c(=N\C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920049	AACHCUKCYMCKPE-NGUSXGKVSA-N	451.530	4.160	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21	248291386	TWOLNUBFPUREAF-BOCITWAFSA-N	459.502	4.261	30	40	JIEB	
Cc1cc(I)ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408740885	IXNHPOMXGJRFAT-SCDDIDHTSA-N	497.745	4.019	30	40	JIEB	
Cc1sc2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n(C)c(=O)c2c1C	8944985	CQVJXIYFCLYXJJ-UHFFFAOYSA-N	481.603	4.274	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)oc2c1	9060830	QAJYRSPCZGHPIU-UHFFFAOYSA-N	476.573	4.346	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)n(-c2cccc(F)c2)c1C	9209071	GTYXAHXCLKNWGY-QGZVFWFLSA-N	486.598	4.278	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(O)cc1	9312506	YBWPNYZDCBHARM-XMMPIXPASA-N	466.578	4.265	30	40	JIEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(Cl)c1	13689802	JHAAOAKUDOMQGL-QGZVFWFLSA-N	459.886	4.431	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O	20443485	YVMRSYLIUPGFQA-XMMPIXPASA-N	482.577	4.108	30	40	JIEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccn2)cc1	28704134	UCLJNCPETSBBAC-MCMRFMRISA-N	476.558	4.259	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	102545675	JACHZLBPHHMBAT-SBXHHDGASA-N	496.604	4.256	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O	103983408	LQCXKHZLZZDCRE-IUKMQXEJSA-N	496.604	4.117	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1	408931184	ICZFONTYCRSESV-UNOWLLLOSA-N	490.965	4.453	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1O	409064774	FLASYEJUIBHCRV-UHFFFAOYSA-N	490.350	4.051	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S1	409083154	SAOWHZATWDVBLU-STZFKDTASA-N	476.554	4.485	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC	409289394	MJCMEPQGMCDQJD-UHFFFAOYSA-N	454.324	4.014	30	40	JIEB	
CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409291454	XOXHXPYSJMDGKL-UHFFFAOYSA-N	459.300	4.472	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1	409322709	MVRGIMRXEKFFQJ-UHFFFAOYSA-N	472.339	4.318	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	409360596	BCPPYJLLHFWKEK-UHFFFAOYSA-N	478.603	4.043	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c(C#N)c1C	409385408	LCICSODXQRSRNA-UHFFFAOYSA-N	492.966	4.451	30	40	JIEB	
CCc1c(C#N)c(SCCC(=O)NCc2ccc3c(c2)OCO3)nc2c1C(=O)CC(C)(C)C2	4199547	OUWUQUXOXSGTOV-UHFFFAOYSA-N	465.575	4.198	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1	8895947	VOSWFRLAPYRMPC-HSZRJFAPSA-N	476.485	4.348	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)sc2c1CCCCC2	9119319	DMNFRVCISKMIFG-UHFFFAOYSA-N	499.548	4.485	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	9191772	XYWAGYAVJATYKY-HSZRJFAPSA-N	484.618	4.084	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O	9466043	AXLNUQUDHTTZHK-LJQANCHMSA-N	497.642	4.433	30	40	JIEB	
COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc(OC)c1OC	11866187	ZPMVXOGRLTUGED-NKVSQWTQSA-N	476.437	4.277	30	40	JIEB	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccc(O)c2)cc1	16731725	WGXFEIKLZGVXAY-QHCPKHFHSA-N	452.551	4.101	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	17124153	PPCKJRKABZXHQD-DEOSSOPVSA-N	483.561	4.359	30	40	JIEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc(I)c1O	18196769	CBPUBBQKHFZDCU-LJQANCHMSA-N	491.281	4.299	30	40	JIEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	20561161	MGBCAJULMOMBDL-YTJPUZGESA-N	469.578	4.432	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634325	SYSBEWDOANTACJ-MGKMZIABSA-N	489.833	4.491	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)nc1	36993348	TWPUTLBPPANWLP-HVBJHMBASA-N	450.564	4.452	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1	61997031	XVZKHNJQQWAJGA-WNWLVXNKSA-N	459.030	4.297	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)nnc1[C@@H]1COc2ccccc2O1	102862387	GAJKVFPIEHYGJC-DOJBHFIGSA-N	468.623	4.400	30	40	JIEB	
CCCCCn1/c(=N\C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920129	NEUROGNGJRIIEB-KRUMMXJUSA-N	469.545	4.159	30	40	JIEB	
CCOc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1	408755950	PYRCDPQXWZJSSR-ZVHZXABRSA-N	479.449	4.365	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC	408983684	NKRGOFSMHPAIGI-PDGQHHTCSA-N	497.345	4.089	30	40	JIEB	
COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2)c1	662183	DKZKJRCMHDVTII-UHFFFAOYSA-N	465.531	4.385	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1	1830564	YMJMMMPIWJFXET-CNSVBDKNSA-N	485.392	4.271	30	40	JIEB	
COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1	2425484	KBXOHDLPOYOXHT-VWLOTQADSA-N	499.596	4.004	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3I)c2C#N)C1	3352170	WPQSUABIZFOCPF-NSHDSACASA-N	480.327	4.145	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Cl	3424076	DKTPHFXVKIJDSC-UHFFFAOYSA-N	484.961	4.380	30	40	JIEB	
COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1N1CCCCC1	8725807	PSKTYHGUUSLNCA-KRWDZBQOSA-N	462.579	4.257	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1[C@H]1COc2ccccc2O1	8861288	RYFZZQYNCDJLBM-LJQANCHMSA-N	488.577	4.088	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1	9470070	MSMGBKSVSWEXQE-XMMPIXPASA-N	481.545	4.107	30	40	JIEB	
COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(CCc2ccc(OC)c(OC)c2)C1=O	9851093	HMHCZGWHQWBJAX-XWEQAZCRSA-N	478.929	4.359	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1	16734404	UPMRSDQXLUKOMJ-HSZRJFAPSA-N	461.470	4.337	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1	16805586	DVJHDCMUXQQVFJ-XMMPIXPASA-N	465.594	4.487	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(OC)c1	20132908	SRWYMAZFDKFJKC-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc([N+](=O)[O-])cc1	20288970	UVFMYMFFMJVPDX-OSPHWJPCSA-N	493.560	4.228	30	40	JIEB	
N#Cc1c(NC(=O)CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc2c1CCC2	22198434	ABZJVJSSJGSVIE-UHFFFAOYSA-N	483.947	4.326	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	24080973	LSZITLPESBZLSB-XMMPIXPASA-N	464.562	4.098	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1OCC	59198221	UEGVXKPQXDYFNB-SFQUDFHCSA-N	469.291	4.367	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C	102726670	OXARCYNSLOEVDY-IDTYTIONSA-N	458.492	4.065	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	102856873	FHXCECOEYSRUIB-NYSCORLISA-N	454.954	4.037	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC	408753691	HFZPUWPIYSQWSP-SFQUDFHCSA-N	485.334	4.387	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OCC)cc2Br)S1	409090423	NDLOTVPVXROLCA-YBEGLDIGSA-N	498.395	4.204	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(OC)cc1	409123343	GINGKRVDFOOKAH-UHFFFAOYSA-N	457.486	4.214	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1C	409360796	OOZRXVOQSXCFTD-UHFFFAOYSA-N	498.539	4.047	30	40	JIEB	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	2058769	ZPWCZTSJKRTPLG-JOCHJYFZSA-N	458.511	4.313	30	40	JIEB	
C[C@H](OC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1C#N	9633456	RYMOAJHLSFKCBW-SFHVURJKSA-N	483.553	4.468	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(C#N)c1C	9662535	OHARTMJXVWTQQO-UHFFFAOYSA-N	495.582	4.109	30	40	JIEB	
O=S(=O)(c1cc(/N=C/C(Br)=C/c2ccccc2)ccc1Cl)N1CCOCC1	12599451	ZORUVAJVMKHOTI-WISOPQDSSA-N	469.788	4.499	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20267361	HTRNWUXWJXURCG-IQGLISFBSA-N	478.589	4.329	30	40	JIEB	
Cc1c(Cc2ccccc2Cl)c(N2CCN(CCO)CC2)n2c(nc3ccccc32)c1C#N	20462331	RMKIKVQTPNZHGX-UHFFFAOYSA-N	459.981	4.026	30	40	JIEB	
O=C1C(=Cc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c([N+](=O)[O-])c2)C(=O)c2ccccc21	59490091	HZYMSIHLJMAMRB-UHFFFAOYSA-N	484.468	4.292	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl	96101692	LAPPNFJXKNJOFW-OAQYLSRUSA-N	469.900	4.353	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1	100213125	GQPKKVFOGCPUAH-FGGSVNHKSA-N	459.955	4.415	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(C(=O)OC)cc1	100233571	CMYDYTAEGBHFRP-HOOOWYMWSA-N	456.520	4.123	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1OC	102697364	NMZOMZFBYKDBOJ-YDJIHCHBSA-N	454.866	4.280	30	40	JIEB	
CCN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409155847	DKGQQNPWHDMMND-SQJAOTTLSA-N	455.967	4.436	30	40	JIEB	
CCN1C(=O)/C(=C\c2ccccc2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409173551	JSJAKBFJUHHNPY-PXFLKNCJSA-N	455.967	4.436	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C	409346544	KKGOKCPZOLKODH-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
CNc1nc(N/N=C/c2cc(Br)c(O)c(Br)c2)nc(Nc2ccccc2)n1	8809763	USCUKSGUVMRNPH-ZVBGSRNCSA-N	493.163	4.334	30	40	JIEB	
C/C(=N\Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	8872108	VWDZMQVTPVYLBW-OCSSWDANSA-N	484.520	4.349	30	40	JIEB	
Fc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	9057181	XUQIIWNTKBRHIT-WPWMEQJKSA-N	461.545	4.236	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9360713	BMISTHYTCVBAJW-NIYFSFCBSA-N	499.567	4.440	30	40	JIEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4cccc([N+](=O)[O-])c4C)C3=O)n2)cc1	12372505	VMYYTMOPLLZVOU-CLCOLTQESA-N	450.480	4.226	30	40	JIEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	14091850	FBRWOEAAGAYIJO-UHFFFAOYSA-N	473.942	4.356	30	40	JIEB	
CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	20235722	QNLMGPABGAXRHJ-UHFFFAOYSA-N	463.559	4.294	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2coc(-c3ccccc3)n2)n(-c2ccccc2)c1C	21535878	JDKIAOAMDQPVFM-UHFFFAOYSA-N	454.486	4.345	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccnc1	23230407	PSNNIACJJJYORV-DEOSSOPVSA-N	465.594	4.487	30	40	JIEB	
C=CCOc1ccc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1I	33686256	JWDVHRPBJZKKHE-SSDVNMTOSA-N	462.291	4.024	30	40	JIEB	
CC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572865	MGIJQSSALIJANJ-UHFFFAOYSA-N	470.214	4.436	30	40	JIEB	
O[C@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF	100238854	IMAXLOATSYHDEV-GFCCVEGCSA-N	477.314	4.300	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(SC)cc1	138308790	WKWVRKWCNXGWOG-ONTRVFCTSA-N	489.659	4.318	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1cc(Br)ccc1O	408544266	UQGJQUMUHGYAQM-UHFFFAOYSA-N	461.341	4.036	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccccc4)c3)S2)cc1	408878914	BRKWBWGAGWKDHR-QNGOZBTKSA-N	466.540	4.355	30	40	JIEB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c(OCC)c1	409024063	SYKLATHFHJIKBJ-DEDYPNTBSA-N	471.469	4.282	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OCC	2144099	CLLWLANOCFZHAN-KGENOOAVSA-N	464.543	4.389	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccccc1	2287897	MNAFBVOHZAJBQE-JFARUEAUSA-N	472.610	4.262	30	40	JIEB	
Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	2343404	HIPOZVCITRRXTH-QHCPKHFHSA-N	460.452	4.305	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)cc1	2926313	ZHINGXJJNMRKCB-LVXARBLLSA-N	475.541	4.163	30	40	JIEB	
C=C(C)C/N=C1\S[C@@H](CC(=O)Nc2cccc3ccccc23)C(=O)N1/N=C/c1cccc(O)c1O	3324727	ZCASTGLZAKSOAO-DMZXMVCUSA-N	488.569	4.490	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1	3565509	GIPHGSNUVJEYPU-UHFFFAOYSA-N	452.532	4.337	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4763955	YJPKBJSWWPWJMR-XFEVJDRUSA-N	467.562	4.184	30	40	JIEB	
Cc1csc(NC(=O)CSc2nsc(SCC(=O)Nc3nc(C)cs3)c2C#N)n1	9171877	LHPLNHDJOIBQPV-UHFFFAOYSA-N	482.663	4.006	30	40	JIEB	aggregator
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9243498	LJLTZKMTOLPTAE-QHCPKHFHSA-N	481.549	4.160	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1	9378695	FPVKLIPWMDTJAT-UHFFFAOYSA-N	470.558	4.377	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@@]2(NC(=O)c1ccncc1)C(F)(F)F	12402212	CCUCDVFIRFBLAK-JOCHJYFZSA-N	477.870	4.456	30	40	JIEB	
Cc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(F)cc4)c(=O)[nH]c3=O)N2)c1	12462752	BRBFGWMPLCCHKY-UHFFFAOYSA-N	486.347	4.166	30	40	JIEB	
N#Cc1c(NC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1CCCC2	12538089	NCMQAEOTYFJRSP-KIBLKLHPSA-N	450.442	4.097	30	40	JIEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)CC1	36837543	ZFAZKBFYYRJVMY-UHFFFAOYSA-N	468.517	4.215	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C	102518625	NQMXMNZEAXQZCI-SBXHHDGASA-N	466.578	4.253	30	40	JIEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102590978	GLOWGQBWLJBPTK-SBXHHDGASA-N	480.580	4.267	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102734278	VQOOOGQPENMAKJ-ZHHPLPSFSA-N	478.501	4.414	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	253533355	INPMONBEAXDEKQ-YPCKWFASSA-N	498.664	4.302	30	40	JIEB	biogenic
CN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)C2=C1CCCC2=O	409070146	ZRFHDSMRPYEIHI-UHFFFAOYSA-N	463.555	4.498	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC	409104317	CRQGEWWUOUPXNP-WOJGMQOQSA-N	473.298	4.092	30	40	JIEB	
NC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	409300506	XCFVLRHCRSJWHO-UHFFFAOYSA-N	472.888	4.209	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC(C)C	409320369	AWIZPCXAQVZTSW-UHFFFAOYSA-N	486.366	4.324	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1	409347891	RKOJQMUELSZEQF-UHFFFAOYSA-N	482.437	4.242	30	40	JIEB	
O=C1/C(=C/c2cc(I)cc(I)c2O)Cc2ccccc21	409368152	NMOVECKTEGXXGE-UXBLZVDNSA-N	488.062	4.424	30	40	JIEB	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	2060989559	RLQLKSBGJRKCRK-JZIYCFPSSA-N	458.595	4.135	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccnc2)cc1OC	4635130	QJKLKACMDGWVMI-QHCPKHFHSA-N	462.477	4.059	30	40	JIEB	
Cc1ccc(OS(=O)(=O)c2ccc(C)c(Cl)c2)c(/C=N/N=C2/NC(=O)[C@H](C(C)C)S2)c1	8400517	OOFNSHMSEADANG-YRJNPLERSA-N	480.011	4.302	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	8834136	WQTHUKNRCFFBGX-GKVQKNEHSA-N	457.533	4.004	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	8984153	OHNRHVBJBMGEPX-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	9110969	MELYAHRKFDEKIY-NRFANRHFSA-N	464.430	4.071	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312834	GLFFVDBUUNTMSN-BXKMTCNYSA-N	465.546	4.414	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1	9470969	CDVMNLSPJXJYHH-NPMXOYFQSA-N	473.481	4.168	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)Cn2cnc3ccccc32)oc(-c2ccco2)c1-c1ccco1	9540114	JGSRUOVANZJMAF-UHFFFAOYSA-N	456.414	4.203	30	40	JIEB	
CCc1ccc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)c(Br)c1	9601521	QLBJCJZLBSWUOD-UHFFFAOYSA-N	456.134	4.017	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	32635277	IMNICCKSTDQOPT-LFWLKJPASA-N	473.458	4.104	30	40	JIEB	
O=C(O)c1cccc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1	102778636	PJFPFNLJMAFULO-MYKKPKGFSA-N	459.397	4.300	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2cccs2)nc1C	102805235	NNCBEVZEOAFYPO-IBOXJLQUSA-N	454.529	4.234	30	40	JIEB	
CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccccc1C#N	409099011	RJLIURLYXKHYST-UDWIEESQSA-N	468.556	4.212	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O	409304524	RSVKGFBYFJJSAK-LBPRGKRZSA-N	491.773	4.072	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409346361	KWEJIKIVQWSQNY-SFHVURJKSA-N	479.606	4.393	30	40	JIEB	
O=C(O)c1cccc(COc2ccc(Br)cc2C=Nn2c(O)nc3ccccc3c2=O)c1	409350164	TXYUUHIYGUHFBH-UHFFFAOYSA-N	494.301	4.024	30	40	JIEB	
CCCOC1CCN(C(=O)c2csc(Nc3cccc(C4CCN(CC#N)CC4)n3)n2)CC1	585294129	OMVRWBVOKGFZEA-UHFFFAOYSA-N	468.627	4.016	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)cc1OC	1413345	GUSRVOZNJKKBNY-QFIPXVFZSA-N	451.450	4.257	30	40	JIEB	
COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050150	NZUYQFLYUAMMEW-LJQANCHMSA-N	471.888	4.425	30	40	JIEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(OC)c3)c3nc4ccccc4nc23)cc1	2254088	RKKQPJZBGUYNBD-KBVAKVRCSA-N	494.555	4.039	30	40	JIEB	
COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccc3cccnc23)c2ccccc2C1=O	8860167	ZGNXXXJWFLQAES-JBASAIQMSA-N	497.532	4.392	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1	9243645	IZECVWKPTYLJTB-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1	9257777	CMLJTERWTMLOCT-GOSISDBHSA-N	489.582	4.456	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1	9762436	CFTYILRFCDYAMM-ZUNHGIIWSA-N	487.350	4.394	30	40	JIEB	
COc1cc(CCC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(OC)c1OC	12539635	LJCWSSQTEHNGPW-UHFFFAOYSA-N	491.544	4.106	30	40	JIEB	
Cc1c(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccn2c1CCC#N	12578031	DCNUANOHTODHNO-UHFFFAOYSA-N	454.507	4.312	30	40	JIEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)cc1	13881112	QPOOBRLOPPAWPX-HMAPJEAMSA-N	496.614	4.032	30	40	JIEB	
N#Cc1ccccc1COc1c(I)cc(C=O)cc1I	16449837	KNVSJWPLEBMEML-UHFFFAOYSA-N	489.050	4.159	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)cc1	16754888	UROSRHQFUQSVAB-RWUVGJFLSA-N	485.612	4.279	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc([N+](=O)[O-])cc1	20288965	UVFMYMFFMJVPDX-BXKMTCNYSA-N	493.560	4.228	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1	34772048	WKWVRKWCNXGWOG-XWRIVVANSA-N	489.659	4.318	30	40	JIEB	
CCOc1cc(/C=N\Nc2nncn2/N=C\c2cc(Cl)c(O)c(OCC)c2)cc(Cl)c1O	35189306	MUSHUPIXJZKQJX-FRBMZFMISA-N	479.324	4.122	30	40	JIEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	59427851	KBSQYUAOGDNRJR-FQWPPLDYSA-N	495.000	4.017	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918643	BEHVDOBUKFSOBR-LNBGVLSMSA-N	475.633	4.398	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1)[C@@H]1C[C@H]31	226668815	LDUMHHQYGHDMDV-RJGYTRBKSA-N	477.358	4.415	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(I)cc1	408591835	VNYUFRYGRPETNI-HYBGDYFVSA-N	499.352	4.230	30	40	JIEB	
C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	409040035	FIJRBENJARUMNU-OVCLIPMQSA-N	462.245	4.133	30	40	JIEB	
CCOC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)ccc1Cl	409176669	UPZHLXPNQKILRQ-MSRUFZRRSA-N	485.923	4.266	30	40	JIEB	
COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	409279255	GNHLEJBMFPQKCP-UHFFFAOYSA-N	498.451	4.152	30	40	JIEB	
O=C(O)c1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1	409353301	IUTIPHSZXBEKQC-UHFFFAOYSA-N	494.301	4.024	30	40	JIEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)c1	3281567	CEZMMPIXZHQMSH-HWYIRHLISA-N	454.392	4.488	30	40	JIEB	
CC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C	8015865	BCCGULYQRXWUKA-UHFFFAOYSA-N	464.256	4.491	30	40	JIEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1	9486294	XAMPYDXZGSADJA-QRVIBDJDSA-N	468.483	4.096	30	40	JIEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCC(Cc2ccccc2)CC1	12421161	PHMHNNVLOBTLOS-UHFFFAOYSA-N	476.602	4.457	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c1C	13733834	GJUFQNFMNAHFGD-HXUWFJFHSA-N	465.531	4.043	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)cc1OC	15920305	BURPRNBAZGKDFB-DEOSSOPVSA-N	477.488	4.370	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16731062	ZYHJHRYOBXOKIT-QHCPKHFHSA-N	462.477	4.407	30	40	JIEB	
N#Cc1c(CCCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)nn(-c2ccc(F)cc2)c1N	25163089	KVLPKQPMTRQVQR-UHFFFAOYSA-N	491.530	4.438	30	40	JIEB	
C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(F)cc1F	32665960	GNZAWRFBGOQFKG-OAQYLSRUSA-N	458.486	4.175	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1	102713212	BGBNOIAQNRPSSS-JBCNATCCSA-N	487.394	4.220	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1	102857961	XMUAUSSBINBPLD-NXLSWJSLSA-N	475.497	4.434	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	102928377	SPYUMDKXUJHDJI-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cc(OC)ccc2OC)c1	408702885	ULTUSEOXDSUQLD-HSZRJFAPSA-N	469.534	4.106	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409234623	OECBRCYQEFXJDC-DEDYPNTBSA-N	451.479	4.214	30	40	JIEB	
Cc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)nc1	409297073	JRQNKUPVEUFHQN-UHFFFAOYSA-N	450.340	4.461	30	40	JIEB	
COc1ccc(CCNc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)cc1OC	8612890	KCSWQACVMHEKGA-VQHVLOKHSA-N	465.506	4.414	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC(C)C)cc1	8920523	GKALXQROQLYOSD-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C	8985287	SAMMFZLIRNOLIZ-QHCPKHFHSA-N	481.593	4.072	30	40	JIEB	
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1	8987168	OZMFVDKSMJWVGY-UHFFFAOYSA-N	455.923	4.338	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Br)cc2)cc1	16700832	ZSPBNCHHEVOOQL-FQEVSTJZSA-N	474.351	4.463	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	17162867	XCGNHEVCTDLTMC-XMMPIXPASA-N	474.513	4.194	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	20029591	YEBLXNTYQOSGTJ-RUZDIDTESA-N	496.604	4.417	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	26459184	GABIHOGOYJARHF-FQEVSTJZSA-N	452.394	4.114	30	40	JIEB	
C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1	101311069	BHEHOKDDLBTBFN-LLPMHQGWSA-N	482.458	4.445	30	40	JIEB	
COc1ccccc1N1C(=O)/C(=N\Nc2ccc(Cl)cc2)C(=O)N(c2ccccc2)C1=S	104142338	YOZKPLMHNHXEQZ-QOMWVZHYSA-N	464.934	4.481	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1	408616735	BLEYOJOPRBITKX-UHFFFAOYSA-N	452.532	4.094	30	40	JIEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1OCC#N	409042056	BDUJPZFMGWGDJW-OUBWWKSTSA-N	452.124	4.074	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)ccc1OCC#N	409058048	SAWMKWNZSYMQOQ-SQJAOTTLSA-N	451.504	4.310	30	40	JIEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O	1847851	MWQJZPRSNHAQJR-PCLIKHOPSA-N	480.546	4.474	30	40	JIEB	
N#Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)c2nc3ccccc3nc12	2373929	YJGYNKPXJGXMMM-UHFFFAOYSA-N	470.470	4.154	30	40	JIEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)ccc1O	2438193	ZZDMHCVFLZTKHW-RWPZCVJISA-N	472.549	4.216	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(F)c1	4767677	VWPJANHYJJQFSP-OHOZJJFFSA-N	493.531	4.061	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Br)cc2)s1	8903354	VFGAEPMCASXWED-CQSZACIVSA-N	462.350	4.453	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1C	9275727	SVHUVTSETCJUKI-QHCPKHFHSA-N	469.534	4.113	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccnc1	9457279	IFOPVLDAVVBYAS-UHFFFAOYSA-N	466.311	4.298	30	40	JIEB	
Cc1cccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc3ccccc3c2=O)c1	9714580	CFPZOGBOAZGSBM-UHFFFAOYSA-N	471.498	4.205	30	40	JIEB	
CCn1c(=O)c2ccccc2n2c(CO/N=C/c3ccc(OCc4ccccc4)c(OC)c3)nnc12	12523430	KCPHTVBPURNUOG-LQKURTRISA-N	483.528	4.202	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Br)cc2)cc1OC	18199065	SIWFULFYQXPRKR-QKKBWIMNSA-N	496.365	4.056	30	40	JIEB	
CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CCN(Cc1ccccc1)C2	25156818	FUXQMMRFBGVICY-UHFFFAOYSA-N	475.570	4.372	30	40	JIEB	
CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br	32116812	JYBDAGAJKIQZBW-UHFFFAOYSA-N	474.351	4.346	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)c(OC)c1	102891694	MPFZVVSVFNWJDJ-NPJIAGGLSA-N	489.524	4.048	30	40	JIEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218674617	NMIDOKNBFBWFPQ-TXTKFYIRSA-N	463.983	4.305	30	40	JIEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1ccc(Br)c(C)c1	223734465	YNPQPWDONPHALP-NMWGTECJSA-N	462.369	4.053	30	40	JIEB	
CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)N(C)C1=S	409030641	HAYXCVZPUQTWEJ-NVMNQCDNSA-N	486.391	4.328	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(OC)c1	1531310527	YJQROEZRSCECFR-ZGUVFNMESA-N	472.339	4.489	30	40	JIEB	
CO/N=C(\Cn1ncc(NC2CCCCC2)c(Br)c1=O)c1ccc(Cl)cc1	8681075	HDCLADNWRUKRNL-JJIBRWJFSA-N	453.768	4.455	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9312717	GMERRSOUJWYNHS-NSYGIPOTSA-N	495.572	4.422	30	40	JIEB	
CN(CCC#N)C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1Cc1ccco1	9317043	UTTAJDVCSMADKA-UHFFFAOYSA-N	464.572	4.230	30	40	JIEB	
CCOCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc2c1=O	10785497	BDXREIIIOQQSGR-UHFFFAOYSA-N	482.631	4.366	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1	26770584	LEIGDPIPHQNELY-HXUWFJFHSA-N	479.335	4.043	30	40	JIEB	
N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)o2)cc1	107783672	SIHXKJFXUIEVQX-QRVIBDJDSA-N	469.522	4.439	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	118918266	KNOFWHBRXRNINE-AIBSJEFGSA-N	484.593	4.134	30	40	JIEB	
CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671327	NMIDOKNBFBWFPQ-JTAQYXEDSA-N	463.983	4.305	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC	408565240	BKVJTDSKPCOCRM-QFIPXVFZSA-N	452.536	4.405	30	40	JIEB	
O=C(Oc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1)c1ccc(F)cc1	408725674	NMXVPWDIRPZRLE-RDRPBHBLSA-N	497.534	4.442	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(O)c(OC)c1	408884606	ZUVSKFAGBNNSNH-GOSISDBHSA-N	470.319	4.295	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	409084035	PAECTVXYOWAPDL-LQMAMEAUSA-N	494.288	4.110	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1	524729092	CHPINQVBVXFKAS-MLZDUOQFSA-N	472.449	4.490	30	40	JIEB	biogenic
CCCCCCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	604404525	DAGUTEPKCZYFAN-VWLOTQADSA-N	479.577	4.295	30	40	JIEB	biogenic
O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1cccc(I)c1	2272356	WIWHCTBYTYUKIG-ODCIPOBUSA-N	493.102	4.127	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C	8740913	RBLDJIXZBWDMJL-LJQANCHMSA-N	478.526	4.420	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1	9233370	KNSKMCJLPLNQBS-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N	9283432	MZPDCFJFXMGMQD-UHFFFAOYSA-N	453.742	4.222	30	40	JIEB	
O=C1C=C/C(=N\S(=O)(=O)c2cc(Br)ccc2Br)c2ccccc21	12291454	HGXCVEVSJWIFGH-XMHGGMMESA-N	455.127	4.142	30	40	JIEB	
COc1cc(-c2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)o2)cc(OC)c1OC	15228064	XSLUSAQFVVVXJZ-UHFFFAOYSA-N	482.562	4.418	30	40	JIEB	
CS(=O)(=O)[C@@H]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C#N)C1	35572230	MLSTUJPKYPACTE-GOSISDBHSA-N	450.585	4.292	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	102436342	FVUJBTDUYLXVFG-ZHHPLPSFSA-N	450.579	4.366	30	40	JIEB	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	102932252	ASKIURIYJFGWAD-WOOAAIBNSA-N	477.454	4.432	30	40	JIEB	
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3ccc(Br)cc32)cc1	199488080	OELIEDVZEZVNTL-UHFFFAOYSA-N	476.201	4.248	30	40	JIEB	
COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)ccc1O	408974307	DXXHNOZBLJKTQA-FOKLQQMPSA-N	463.406	4.297	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1	1531231316	BQFIUZAGWLVQRY-HJQVIKLGSA-N	458.312	4.018	30	40	JIEB	
Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccc(Br)cc1	2064435	YTHLAHAJFFRVPU-UHFFFAOYSA-N	490.355	4.297	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	2805957	ZXGNUPAIURJPHZ-KGENOOAVSA-N	450.516	4.081	30	40	JIEB	
CC(C)c1ccc(S(=O)(=O)c2ccc(NN/C=C3/C(=O)Oc4ccccc4C3=O)cc2)cc1	3342827	WCWKKCKUGQEJQT-PXLXIMEGSA-N	462.527	4.245	30	40	JIEB	
N/C(=N\N=C\c1ccnc2ccccc12)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	4100182	JTJFQQCFFAYSEE-WSLJYYCZSA-N	472.357	4.256	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)c(O)c1	4764829	VMPFYXZSYACLCX-AMOXOZGRSA-N	497.588	4.280	30	40	JIEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCOCC3)n2)c1	6244713	IBWSTQSWGSWHSK-ZVHZXABRSA-N	482.386	4.277	30	40	JIEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	8791042	ZUVFLFLCXSNTLA-UWYNIXQCSA-N	460.014	4.150	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(c2nc(-c3ccc(C)cc3)cs2)N=C1C	8916071	PYAWULLQYUIPSG-CLCOLTQESA-N	450.480	4.226	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cc(Br)c1OCC(=O)O	13940411	IXITUXXYSYDFQK-GKSUEIBXSA-N	477.336	4.155	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cs2)cc1	17206947	IWMPEUYUPSOFNZ-GXOQDCAFSA-N	486.619	4.063	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)c1	32507375	DHTDXIFIUYZECQ-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
O=C(NC(OC[C@@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F)c1ccco1	33353688	NUEOALBQHDAZCP-ZCFIWIBFSA-N	499.204	4.083	30	40	JIEB	
CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)ccc1O	38177201	BAUAMIRCWOSVHX-FSJBWODESA-N	463.406	4.378	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1	72191518	VVQOKBNOUJSLGK-UHFFFAOYSA-N	464.503	4.315	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1	96101677	FLAYATLIAJZVNM-HSZRJFAPSA-N	463.509	4.480	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	102714030	YSAXSDXNUHIQLN-NPJIAGGLSA-N	492.616	4.055	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	102876484	YOMQLMACKXOTOW-AYWGPLOBSA-N	478.980	4.208	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1	104190418	PLJRFEOJWMIPCL-SBXHHDGASA-N	467.562	4.497	30	40	JIEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O	113830972	GKFAOTSEJCACKF-YBEGLDIGSA-N	461.301	4.229	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(I)cc1	408591838	VNYUFRYGRPETNI-KEWMMQSOSA-N	499.352	4.230	30	40	JIEB	
C=CCOc1ccc(Br)cc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC	408820000	UPVKWCLKMWGHGU-UHFFFAOYSA-N	464.356	4.375	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	409228774	DYUOGPJHIUHCIU-DEDYPNTBSA-N	451.479	4.214	30	40	JIEB	
O=C(COc1ccccc1/C=N/N=C1/C(=O)Nc2ccc(Br)cc21)Nc1ccccc1	2798971	QDXWYCILXHTUHF-DHRITJCHSA-N	477.318	4.242	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCCC)cc1	4762783	XHSOHPQCNWZRKZ-UPKQVVFYSA-N	455.551	4.042	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1	9066988	SDFVUNAMOJMXJE-HOGKFDNTSA-N	466.509	4.344	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(F)cc2)s1	9363592	FVRXOJMNQHVZHZ-WLRWDXFRSA-N	451.479	4.092	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9461143	YTLCURQIZPRPKS-FQEVSTJZSA-N	454.866	4.437	30	40	JIEB	
CN1/C(=C\C(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)C(C)(C)c2ccccc21	12542890	VSYGYFUAQDPSBV-MXAYSNPKSA-N	473.525	4.084	30	40	JIEB	
C/C(=N\OCC(=O)O[C@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2	13003483	QQRQIZIDQOFIGI-YPKLGXIKSA-N	490.512	4.305	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1ccc(F)cc1	14606106	FAXFMWAIUIFCBJ-AREMUKBSSA-N	463.553	4.301	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1	20189184	GBZIALFRGMHAIS-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(F)cc1	20219792	GDRYWYAYBJTCSU-HSZRJFAPSA-N	464.541	4.092	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20230357	VJFSQNAPKASPRH-DEOSSOPVSA-N	496.991	4.205	30	40	JIEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(C)c2cc1Cl	20622863	VSJDRCUYZBHFHA-UHFFFAOYSA-N	496.007	4.034	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)N(c3ccc(CC)cc3)C(=O)N=C2O)cc(OCC)c1OCC(=O)O	32109284	DJJCTIQRPRGGDF-MOSHPQCFSA-N	478.501	4.346	30	40	JIEB	
C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCCOc1ccccc1OC	41078531	FTGZIKCCWGOAMB-CSLSDLJKSA-N	489.528	4.340	30	40	JIEB	
COc1ccc(OC)c([C@H]2[C@@H](Oc3ccccc3C#N)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48313995	UOWQQOAXYMRAQH-RRPNLBNLSA-N	497.551	4.455	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1	59566475	BZLKKQRCGSPWGB-TUIZQPODSA-N	458.474	4.091	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cc(OC)ccc1OC	102009971	JVBYNLMAIJIRMF-BQNIGPCOSA-N	497.588	4.193	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC#N	408850345	LVTQYLDTHAGSTC-NTCAYCPXSA-N	472.353	4.456	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OCC)c1	409324141	RESLADTYFMVCHR-UHFFFAOYSA-N	486.366	4.326	30	40	JIEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12	2263477	YJCRJMVMIQHXLQ-CJCQAYSXSA-N	465.355	4.340	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(O)c1	4767041	QJDKWDOJWJASOQ-YCASGBEESA-N	467.562	4.271	30	40	JIEB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC#N)c(OCC)c3)C2=O)cc1	9234615	WGLVKXMSLPNYQD-KGENOOAVSA-N	481.530	4.061	30	40	JIEB	
COCCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)S/C1=N\c1ccccc1	9311540	KJEQEWZHOGTYOI-SLHJDRLVSA-N	463.353	4.414	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(F)cc1	9659715	BORUWPQZLXNLGC-YUCJCZDXSA-N	483.306	4.020	30	40	JIEB	
Cc1cc(C)n(N2C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)c(=O)c1C#N	12446021	LKCKRUNWWHTSLA-KRWDZBQOSA-N	455.436	4.015	30	40	JIEB	
O=C(CCCSc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13070438	QRKXIFLWSJSDKJ-UHFFFAOYSA-N	485.635	4.325	30	40	JIEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccccc1[N+](=O)[O-]	13839254	NPVOEZOOYXZXPC-HXUWFJFHSA-N	463.519	4.497	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1	15880046	HXAOBLAGCFZBGP-IVCQMTBJSA-N	486.524	4.201	30	40	JIEB	
O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1ncnc2scc(-c4ccccc4)c12)OCCO3	16974385	ZKYRMOOQGXZLIR-LUOAPIJWSA-N	455.499	4.417	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC	20131925	JDGKMWJOBMIRGE-FQEVSTJZSA-N	487.622	4.087	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	96101699	OIXMYSDKZXCUEK-OAQYLSRUSA-N	496.361	4.323	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1	102483887	KYAVYLWXUFUMEC-JBCNATCCSA-N	487.394	4.140	30	40	JIEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1	225747281	MZOIYAHHCMDGJC-UHFFFAOYSA-N	452.557	4.477	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)c1	408615331	OZVVRYSUQPWWTK-UHFFFAOYSA-N	466.559	4.484	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1	409134545	WALRHHTVHTYPPY-OAQYLSRUSA-N	469.921	4.392	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409348890	PTUNDHSVNDJWEB-QGZVFWFLSA-N	465.579	4.003	30	40	JIEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc(Br)cc2)c1	409409688	WKZLGBJKHWVUAG-BSWISCRUSA-N	494.389	4.235	30	40	JIEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)cc1	2250155	ISFXTXFNEUMBFC-MZJWZYIUSA-N	456.531	4.049	30	40	JIEB	
Cc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C4CCCCC4)C3=O)c2C)c(C#N)c1C	2314309	WYYNYLHOLAAWCL-ODLFYWEKSA-N	450.564	4.439	30	40	JIEB	
Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)ccc12	3309769	KQGISLDLASZVAY-UHFFFAOYSA-N	464.528	4.134	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cc(OC)ccc1OC	4787196	JVBYNLMAIJIRMF-CHVDNLQBSA-N	497.588	4.193	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)n(C[C@H]2CCCO2)c1C	9257467	KEDYKMKLXGBZLC-LJQANCHMSA-N	487.589	4.015	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859604	PFPOMTGMYVPWIW-JHRGVAJVSA-N	495.420	4.147	30	40	JIEB	
O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	12562853	CSIOWXUKUPDZOW-WSDLNYQXSA-N	474.882	4.193	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1	12582315	FQJURCPHASDUMU-QFIPXVFZSA-N	499.405	4.058	30	40	JIEB	
O=S(=O)(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13040789	PQABUPVABYYETH-FYWRMAATSA-N	468.000	4.003	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20263951	RMMCQCQOASAKPK-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
C=CCN1c2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)cc2-c2ccccc2S1(=O)=O	33271899	VIGYTRSZRMZLAJ-UHFFFAOYSA-N	462.527	4.477	30	40	JIEB	
Cc1nc(CCN2C(=O)[C@H](Oc3ccc(N4CCCC4=O)cc3)[C@@H]2c2ccc(C#N)cc2)cs1	40157721	ZZGICERTVPNJAV-LOSJGSFVSA-N	472.570	4.024	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F	102526216	LTXQFLNFEXDJSW-VAGBDARLSA-N	466.553	4.303	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Br)c1	102706601	XIKFVSGZVJSYJY-YDJIHCHBSA-N	474.351	4.224	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3ccco3)c2c1=O	2106484	IUPCWIJMRYCESW-UHFFFAOYSA-N	481.555	4.421	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC	9354346	VBRDNCVIKWRMJI-GKVSMKOHSA-N	495.572	4.422	30	40	JIEB	
N#C[C@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	12377396	BZBVXZLIDJHKLY-TTZMFTMZSA-N	455.464	4.211	30	40	JIEB	
COc1cc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC(C)=O	19825859	SBZWYPGQYSRTBU-ZTKZIYFRSA-N	473.573	4.370	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(C(C)C)cc1	20310136	WXIXVDOZUZPYOY-XMMPIXPASA-N	466.578	4.444	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634933	NCINXEBBBXZWJH-QDVZPWOHSA-N	454.923	4.006	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33378936	FGPSXQWDTJKYFY-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
C=CCn1c(CCN2CCCCC2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S	39996928	WLQIHQRMQADWDJ-UHFFFAOYSA-N	494.631	4.427	30	40	JIEB	
COc1cc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)ccc1O	59959505	LITYGZSDMQCWAC-TUIZQPODSA-N	460.490	4.076	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	102585384	LHASVKKVCOTYAO-SBXHHDGASA-N	483.561	4.197	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	102872538	CTBSUBRAQRJWGK-AYWGPLOBSA-N	454.542	4.378	30	40	JIEB	
CN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)SC1=Nc1ccc(N2CCOCC2)cc1	254397890	KCTYJQJLYYYYLK-XMIRZNSJSA-N	488.569	4.246	30	40	JIEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cccc2ccccc12	408537637	WLBQMNSYLNFXIQ-QGZVFWFLSA-N	483.265	4.046	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O	409079131	KBBGQLLVLVDMDI-MOSHPQCFSA-N	462.527	4.095	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1	6088320	WAXNIYHZFWRPGS-DYESRHJHSA-N	483.373	4.172	30	40	JIEB	in-vitro
CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)N(C)C1=S	8396207	MIYHNDGSRAPTEN-WQRHYEAKSA-N	456.365	4.319	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9070526	POEPHFRNFFLLKT-IUKMQXEJSA-N	478.589	4.414	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)cc(Br)c2OC)c1C#N	9355094	HHUYLROVSBEBGI-ODCIPOBUSA-N	468.149	4.388	30	40	JIEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C	9699200	DCYQQZHXFDUVHH-OAQYLSRUSA-N	465.554	4.411	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2C1=O	9701524	XXVWXVKULKQCLR-QHCPKHFHSA-N	470.481	4.014	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859768	NJYDBKOPWBJNOH-SOBIRXOSSA-N	451.367	4.130	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccccc1	12786140	ZNKOEQLRBOJJJI-PQHDRGKASA-N	473.554	4.254	30	40	JIEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(=O)(=O)c3ccccc3)ccc2C1=O	13554354	MQGBMMGFKSAHFG-FMCGGJTJSA-N	468.483	4.096	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	20189833	RAQQYZIBDNVDPS-HSZRJFAPSA-N	452.526	4.311	30	40	JIEB	
C=CCOc1ccc(CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1	25719566	GFZONUXZQMNIFF-UHFFFAOYSA-N	450.608	4.213	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)c1ccccc1	32639288	HALYMXAFKNAJBP-MYCJLDDUSA-N	485.812	4.018	30	40	JIEB	
C[C@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c(C#N)c2C1	100632609	KYAPQDAXDZQHOT-RJKOMMAESA-N	457.555	4.308	30	40	JIEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1	102879579	OCWUCPIGVLWPBF-UVDRRRQGSA-N	474.605	4.448	30	40	JIEB	
C#CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(I)cc3)nc2c1	226344554	GDYPXCLLABQMSY-UHFFFAOYSA-N	481.087	4.387	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408621235	OTEHINKVGGOEDY-UHFFFAOYSA-N	496.585	4.411	30	40	JIEB	
Oc1ccc(Cc2ccccc2Cl)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	408974716	CGVMAXWOKWZOJU-WPWMEQJKSA-N	478.000	4.468	30	40	JIEB	
COc1cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)cc(Br)c1OCC#N	408984527	HWUFPYVUESRMCJ-SXGWCWSVSA-N	489.307	4.160	30	40	JIEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC(=O)OC	409030305	CZHUZNOINGQGCF-UMDHDWCXSA-N	454.726	4.004	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1	409145398	HTUJVWKRZXDPLR-YVGNUJAISA-N	468.469	4.368	30	40	JIEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409278681	DQXRMNPMDJKCHR-MRXNPFEDSA-N	478.505	4.175	30	40	JIEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)Nc1sc2c(c1C#N)CCC2	3381933	VHJNMVAJMJIQDO-UHFFFAOYSA-N	470.904	4.290	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)n(C[C@@H]2CCCO2)c1C	9257465	KEDYKMKLXGBZLC-IBGZPJMESA-N	487.589	4.015	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)nc1C	9370770	FMPMAKJVLSQQKS-SFHVURJKSA-N	466.490	4.469	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@H]3c3cccc(O)c3)oc12	9662833	GOXSMHOPCCZUCY-SFHVURJKSA-N	463.471	4.090	30	40	JIEB	
C=CCn1c(SCC(=O)NCCOc2ccccc2OC)nc2sc3c(c2c1=O)CC[C@@H](C)C3	12893018	VINFLEPXNKOSTO-MRXNPFEDSA-N	499.658	4.065	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1F	16729453	UUWCNHVGEPXQKK-HXUWFJFHSA-N	491.357	4.127	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(C)C)cc2)cc1OC	18198978	CMNCIQFMVBICNW-UUOWRZLLSA-N	459.550	4.417	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cc(OC)ccc2OC)cc1	20193427	YMDKCLRDRFVEAJ-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccco5)CC4)o3)o2)c1	33011626	WJWQOJWHBISXJN-UHFFFAOYSA-N	458.474	4.249	30	40	JIEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C	85902389	KCHDMFBZVUPXBR-UQPIBLTPSA-N	493.648	4.353	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Br)c1	102895669	UIWRKGGKHAZOLV-NHFXJNLRSA-N	474.351	4.304	30	40	JIEB	
COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2OC)cc1	408885822	BJQDFQBALTUEAL-YDZHTSKRSA-N	466.406	4.185	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1	408887844	UICCSUGBFDYQCQ-SSDVNMTOSA-N	491.323	4.274	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1OC	408898699	RMYLXHRMNLXGIK-UHFFFAOYSA-N	493.341	4.352	30	40	JIEB	
COC(=O)COc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409200012	GSEJMOWCZPDHAN-CFDPHTCUSA-N	485.400	4.099	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1	409333103	IOEHXHDYYHNTOB-LBPRGKRZSA-N	492.757	4.499	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1C#N	409352017	VOESLPXXMGKVHF-UHFFFAOYSA-N	460.877	4.097	30	40	JIEB	
CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(Br)ccc1O	409412397	WAIVJAVFDCTMDP-UHFFFAOYSA-N	458.341	4.036	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nc2ccccc2c1=O	939160	JBEPVFFJPVVDGG-UHFFFAOYSA-N	469.588	4.040	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)nc1C	1017586	ZPTMJGXRMGHDSM-LJQANCHMSA-N	478.526	4.338	30	40	JIEB	
COCCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccccc1	2127927	BFMLOFICKCCFFY-LVCNHQDNSA-N	451.592	4.472	30	40	JIEB	
C=CCN(C(=O)c1cncn1-c1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9337998	HTZUVHGRWKUDDQ-UHFFFAOYSA-N	464.572	4.232	30	40	JIEB	
N#CCSc1ccccc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl	9465654	GBYXTVJNPMIMHU-UHFFFAOYSA-N	473.963	4.082	30	40	JIEB	
N#CCCn1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc21	9671654	GKSRIPOGPGBERQ-UHFFFAOYSA-N	462.509	4.233	30	40	JIEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc(OC)c1OC	12621537	IGNGGICSWDOYPU-QFIPXVFZSA-N	475.549	4.178	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20229379	LDNNQIWJSNUWEW-XMMPIXPASA-N	496.991	4.205	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	32508187	DMRHJHPJMDFCRP-LYZDYTFKSA-N	472.632	4.303	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33642996	YOJUPDNKEYTQHX-IBGZPJMESA-N	493.633	4.240	30	40	JIEB	
COc1cc(/C=N\Nc2ccccc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C)ccc1C	34854043	UKIYLSWFKPPJDO-UCQKPKSFSA-N	455.492	4.434	30	40	JIEB	
C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)NCc1ccc(C)cc1	35682612	LIOCUHLMVFGDMK-UHFFFAOYSA-N	457.397	4.380	30	40	JIEB	
COc1cc(Cl)cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1OCC(=O)O	36611889	XLJVAYHATYLTTD-HSZRJFAPSA-N	492.915	4.460	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	96279685	PKCUYSMZECYVQR-LRTDBIEQSA-N	484.530	4.295	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	102856538	MFTUZVNBHIGGKV-SBXHHDGASA-N	462.590	4.046	30	40	JIEB	
OC(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F	103538454	VLFHADDJTCJDHD-UHFFFAOYSA-N	456.170	4.046	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	108985688	WWBWIMOVYFJDJL-QGZVFWFLSA-N	479.606	4.257	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N	409314738	TUMKSDGTGZIBSK-CYBMUJFWSA-N	484.310	4.365	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2F)c(Br)c1	409403285	HRRFWPQRKHLARP-LATRNWQMSA-N	469.310	4.308	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Br)OCO2	974276	OLAPMLVTMVPNMP-BJUBFADDSA-N	485.334	4.409	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccncc1	2382465	PXIQNKZHEVBUTO-UHFFFAOYSA-N	466.311	4.298	30	40	JIEB	
C=C(CC[S@@](=O)c1ccccc1)C[C@@H](CC(=C)COC(C)=O)S(=O)(=O)c1ccccc1	5553370	CJWSZNPDFZTJON-NGQVCNFZSA-N	460.617	4.483	30	40	JIEB	
CCOC(=O)c1cnc(N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)nc1C	6599995	SGVXHNKUSJNUFQ-BRJLIKDPSA-N	483.322	4.389	30	40	JIEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C	8788970	MFDCFYCYCXICHN-BZNMIFEASA-N	493.648	4.353	30	40	JIEB	biogenic
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	9329221	IKKHALGLVDBZFJ-HSZRJFAPSA-N	469.534	4.050	30	40	JIEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CC(C)(C)CC2=O)N3)cc1OC	9731783	IWSNOMUYHLQJNH-QHCPKHFHSA-N	474.517	4.349	30	40	JIEB	
C=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1[C@@H]1COc2ccccc2O1	12811824	MDOLEQVPOFIPNG-IBGZPJMESA-N	477.995	4.196	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(C)o1	13568458	IMJFSCMVBFVUPZ-AFMDSPMNSA-N	464.562	4.205	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)oc12	20219196	SJZCNUOVHVRGQN-FQEVSTJZSA-N	454.910	4.235	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1C	20418443	UVPRNARJLPBWIH-UODBTFMRSA-N	489.568	4.230	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32507368	ZCBBMRUXZINPBZ-LHUFXSHWSA-N	489.833	4.491	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1	102541416	MBSJWFMENOXLFU-VAGBDARLSA-N	465.546	4.257	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(CC)cc1	102557070	NZKVCJDZCQWMLF-RBQRDFNRSA-N	471.619	4.158	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC	102558507	PDILVYXZBCURLS-LDLFBNOTSA-N	467.562	4.184	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	102728862	YVLIIUIRMJQLGM-NPJIAGGLSA-N	496.604	4.174	30	40	JIEB	
Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3C)c2)c1	102783732	DUGMMIRKNWPZIY-PNHLSOANSA-N	469.607	4.498	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1O	408600015	QWWGLAJDDDVYKM-UHFFFAOYSA-N	490.339	4.238	30	40	JIEB	
Brc1ccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)o1	408728319	ZRRXINOKMNUBRO-LPYMAVHISA-N	450.300	4.004	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1	409123048	DKNAVOHPDFHCJT-FQEVSTJZSA-N	484.892	4.291	30	40	JIEB	
COc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	409185490	LYMQPDDFCZPZRM-CNVWFTDCSA-N	475.545	4.098	30	40	JIEB	
COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2OC)S1	409335844	ZAZHSXUKEVQUGO-NVNXTCNLSA-N	464.297	4.266	30	40	JIEB	
N#Cc1c(NC(=O)[C@H](Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2	1306410	WBJPGOMQLJVFFJ-QFIPXVFZSA-N	485.565	4.440	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2ccc(I)cc2c1=O	2276569	PNYFWMPJIUWZID-UHFFFAOYSA-N	491.354	4.226	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1	2620515	FXYHDNKLCXOTDT-QHCPKHFHSA-N	454.983	4.245	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2)cc1	3080420	FDGUOGSWRPTDNS-KOEQRZSOSA-N	480.567	4.228	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1	4764485	OWICCBYIAMXOGG-DRWCTHJISA-N	457.954	4.439	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	8740220	DHTJWDUIKWAZQN-OAQYLSRUSA-N	463.446	4.461	30	40	JIEB	
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)c1	9311184	JTZMQJPPODAYQC-NVNXTCNLSA-N	495.298	4.413	30	40	JIEB	
O=C(O)c1ccc(COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1	9311801	LQSSTSKBBYBFSR-AUEPDCJTSA-N	471.267	4.476	30	40	JIEB	
COc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1	9866623	QURHEWGNUICPGD-UHFFFAOYSA-N	472.574	4.345	30	40	JIEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]12C	12878244	USPHPIZIHYRRDU-RBNVWJHOSA-N	497.680	4.312	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1	20149743	WXIJBQUXHMGCLH-FQEVSTJZSA-N	457.596	4.079	30	40	JIEB	
COc1ccc(OC)c([C@H]2[C@H](Oc3ccccc3C#N)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48313991	UOWQQOAXYMRAQH-SVBPBHIXSA-N	497.551	4.455	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)ccc1OCC(C)C	102175596	IZSMOCGNHFYBMW-SBXHHDGASA-N	498.645	4.235	30	40	JIEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN(CC)CC	102866221	FLMHOVRUKJTQLP-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	102931736	HJOSUCBMGJWGBJ-WOOAAIBNSA-N	477.454	4.432	30	40	JIEB	
CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409354750	AAWWKQDUHJUEMK-UHFFFAOYSA-N	483.619	4.428	30	40	JIEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21	2427998	GVUKWSQDVYOLFP-UVHMKAGCSA-N	456.531	4.049	30	40	JIEB	
COc1ccc2c(CCN/C(=N\C(=O)c3ccccc3OC)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758431	IWSQWQQIUQRFEV-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C	8996399	INCDUCCQRKXEEX-KRWDZBQOSA-N	452.488	4.231	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)s1	9424211	SAZSHFBHPUKEHH-GOSISDBHSA-N	469.906	4.054	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)c2C#N)C1	12814680	CKGGRVHXCDTJKR-LLVKDONJSA-N	494.524	4.350	30	40	JIEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc3c(c2)OCO3)cc1	13569564	UZGAXRMCGGEHSU-HSZRJFAPSA-N	458.470	4.380	30	40	JIEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)C[C@H](C)O3)=C(O)C(=O)N1Cc1ccncc1	16750522	VFZPAWDUOPCYNS-UPCLLVRISA-N	456.498	4.192	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1	101101179	IBMYPJIIQBKZNA-SELCWUDQSA-N	472.364	4.219	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2cccnc2)nc1C	102609505	SYSCGTICYKCBPW-LFVOPCPISA-N	493.541	4.047	30	40	JIEB	
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)cc2)CC1	222862707	ZSXTVKOJULXLSS-UHFFFAOYSA-N	473.598	4.334	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)OC	408901241	CLQXQZJHRLCNSI-CPNJWEJPSA-N	455.557	4.381	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1O	409348272	OMAIIJBEGXUUEY-GRSHGNNSSA-N	488.949	4.466	30	40	JIEB	
O=C(CO)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	1083809119	IYHUAZZGGNEZBM-UHFFFAOYSA-N	490.134	4.234	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1	1813829	DRQXWTVGYUVGGW-FOOJEKODSA-N	458.583	4.088	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N	2255891	QTRCLDIGHDTLLP-UNOMPAQXSA-N	458.653	4.049	30	40	JIEB	
N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1	6474702	LIIYDNPDKQYQTR-UHFFFAOYSA-N	486.513	4.357	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	8996927	YYIJAHFZHCILEK-IBGZPJMESA-N	478.526	4.420	30	40	JIEB	
Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c1	9206098	HBFGWKOQWXLVHN-HXUWFJFHSA-N	464.595	4.084	30	40	JIEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc2ccccc2c1S(=O)(=O)O	13550120	DXWOWEVHLXYPNQ-QOMWVZHYSA-N	491.554	4.401	30	40	JIEB	
CC1(C)[C@H]2CC=C(/C=N\Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])[C@@H]1C2	35402930	DMMOUGSBZRBCMP-ZUNRSLCNSA-N	484.534	4.484	30	40	JIEB	
CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)cc4OC)CC3)c2c1	44167611	WVJZJQKAQXRGKC-UHFFFAOYSA-N	460.534	4.377	30	40	JIEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	97968793	CXIDHNLYQVKZQZ-IBGZPJMESA-N	457.939	4.275	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	100228119	QMMUBINOZXWFCU-VDMNEFHJSA-N	482.290	4.004	30	40	JIEB	
COc1ccc(-c2cnc(-n3nc(C)c([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3O)s2)cc1	100553793	YKRYGMUMLGGXKD-GHTZIAJQSA-N	493.976	4.429	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973832	WEFXNERAWBZUDG-HATACVMWSA-N	463.924	4.095	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302346	ZFOWRQGEGODGTA-ZOSYWJFYSA-N	463.024	4.308	30	40	JIEB	
COc1ccc2c(CCN/C(=N\C(=O)/C=C\c3ccccc3OC)Nc3nc(C)cc(C)n3)c[nH]c2c1	101381772	LDQVAWLDZOKEOF-XFXZXTDPSA-N	498.587	4.432	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(C)o3)cc2)c1	102695498	MHAWNYQVSOYOCP-NPJIAGGLSA-N	474.557	4.459	30	40	JIEB	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	222287028	NHNMNQFKYPSBCO-LCCYIKSTSA-N	470.279	4.148	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	409127900	IBGBMLOVMBWYMH-UHFFFAOYSA-N	491.613	4.362	30	40	JIEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	409145331	NTNMEBBRDJREFH-NWAJEPAYSA-N	473.326	4.381	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br	409211621	MCZGCUDIBCJXRF-SOPDTMHMSA-N	469.401	4.480	30	40	JIEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Br	409232479	ILXYGJOXPYXMNC-CPNJWEJPSA-N	484.350	4.108	30	40	JIEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(OC)c(OC)cc3Br)C2=O)s1	409336402	OEQFZUFKKXRYFW-HNLZMFCHSA-N	454.371	4.298	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC)C2=O)cc1Br	409376530	YVUSAPZYVRHXJD-WQLSENKSSA-N	461.200	4.445	30	40	JIEB	
CC(C)OC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409404406	LAJSXVQYORECRW-UHFFFAOYSA-N	486.484	4.184	30	40	JIEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C	9411331	WVMLQWVYOLMCJC-IUKMQXEJSA-N	480.605	4.494	30	40	JIEB	
N#Cc1c(N)sc2c1CCN(c1nc(CN3CCOCC3)nc3scc(-c4cccs4)c13)C2	12679444	VUCHKSOGRBFOKA-UHFFFAOYSA-N	494.671	4.330	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)c(C#N)c1C	35202205	XOXAXEOBSKHCCJ-UHFFFAOYSA-N	470.498	4.133	30	40	JIEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Cl)cc2Cl)C[C@@H](C)O1	59522992	VDGVBEDSBCIPRU-ZGOHLKDMSA-N	487.365	4.146	30	40	JIEB	
CCOc1ccc(N[C@@]2(C(=O)OC)/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1	102499822	CAQYGMQFBWYVJA-LJOLIVRLSA-N	486.524	4.260	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102705468	PGIBIBUMXSXYOE-WOOAAIBNSA-N	469.837	4.180	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918637	MQOLTHRQNSEHNK-CNCDTOHFSA-N	496.648	4.453	30	40	JIEB	
N#Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1	408918120	GIPCIOQKZALLDH-NFJKTXFASA-N	455.311	4.461	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OC)c1	409304056	PLDMPENPMURZSS-HNNXBMFYSA-N	486.366	4.324	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC	1531337318	XMCCURCMRSPQDE-JHAVZTMOSA-N	459.300	4.472	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1	781324	FUZSIHSOELGVFU-HFJWLAOPSA-N	493.556	4.343	30	40	JIEB	
CCN/C(=N\c1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	8456644	BQIPIBWLYQQZRQ-MRXNPFEDSA-N	465.453	4.066	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O	9265028	AZOORBVFOWUOJL-AQQOOGBRSA-N	479.602	4.315	30	40	JIEB	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c(OC)c2)cc1	9380652	QFJBNLHOKATTIF-JOCHJYFZSA-N	476.441	4.101	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(I)cc3)c2C#N)C1	14276431	GMMYCEWVVWUOJW-JTQLQIEISA-N	481.384	4.476	30	40	JIEB	
Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)c1	40148987	DUGMMIRKNWPZIY-SOYKGTTHSA-N	469.607	4.498	30	40	JIEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1	40287440	PNMZLPNCWUJNSB-OAQYLSRUSA-N	459.333	4.325	30	40	JIEB	
COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	96222571	UHKWZBTUHKEELJ-KRWDZBQOSA-N	457.438	4.143	30	40	JIEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102727241	FXCHOTMCZGKUDB-JBCNATCCSA-N	487.394	4.221	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1OC	604405130	XCNOMXCCEDBAGC-XLIOOIBCSA-N	472.449	4.490	30	40	JIEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1OC	1531269152	QMENDQWIAMMFSO-WGOQTCKBSA-N	499.409	4.229	30	40	JIEB	
CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(C#Cc3cnn4cc(-c5ccccc5)cnc34)n2)C1	2037843504	DUIOYBXFCVTNHY-VWLOTQADSA-N	481.556	4.500	30	40	JIEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1	2249159	IBGYTDXBBITFHO-OKCVXOCRSA-N	464.529	4.296	30	40	JIEB	
CNc1c(Br)cc(/C=N/n2c(C)nc3ccccc3c2=O)cc1Br	4108721	DSHBNLZVWUKAQT-ZVBGSRNCSA-N	450.134	4.154	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1	9240251	SDFVUNAMOJMXJE-MOBKVPTQSA-N	466.509	4.344	30	40	JIEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C	9350712	HOUBGAWFWHFRMS-XMMPIXPASA-N	466.578	4.260	30	40	JIEB	
COc1cc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)cc(OC)c1OC	9423563	DJVKWDYEXRMLPJ-FBHDLOMBSA-N	460.486	4.076	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1cccc(F)c1	9428397	XAWZAZYLGASPCG-LTUQMTLXSA-N	497.333	4.411	30	40	JIEB	
CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(nnc2-c2ccc(C)cc2)S1	9712856	IJOJIKAGPJYXSI-UHFFFAOYSA-N	463.519	4.490	30	40	JIEB	
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14237580	UFRFJHQTNMJAEO-UHFFFAOYSA-N	458.927	4.026	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)cc1	16733983	BQVDKFBHAJZGQL-XMMPIXPASA-N	456.498	4.434	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	16734822	ZKZFBLXIVBBARK-QHCPKHFHSA-N	479.533	4.080	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(SC)cc2)cc1OC	18199077	YRVKTWPYTZMKLG-IVZQSRNASA-N	463.563	4.015	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20264178	OISLKHNMZKXXTR-QHCPKHFHSA-N	470.541	4.153	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634990	CVXLKUMTHPUXCO-AWBIDYJKSA-N	489.432	4.160	30	40	JIEB	
CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1	35442800	AULXZOZIULLTJZ-FIXSFTCYSA-N	491.617	4.379	30	40	JIEB	biogenic,in-vitro
C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)Nc1ccc(Cl)cc1	35683081	LIJDEHBUJMUTBZ-GDLZYMKVSA-N	493.814	4.217	30	40	JIEB	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(\N=[N+]=[N-])C(=O)NC(=O)COc1ccccc1	73257516	ZUYNSTRPJWALNQ-JWGURIENSA-N	457.494	4.002	30	40	JIEB	
COc1cc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c([N+](=O)[O-])cc1OC	100003694	LFYKMNRTXIMMGU-OAQYLSRUSA-N	473.522	4.471	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cc(OC)c(Cl)cc1OC	100972117	ODIYZGKYUIILJP-JJEKXKKKSA-N	491.953	4.036	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1C	101496080	HDJKTUNDWXVPJA-RRWWAMBHSA-N	451.333	4.231	30	40	JIEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	102326967	ZGPFDCVZMLIYJL-TWVWUCKLSA-N	464.031	4.454	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1C	226046351	PWOGOUQJJKMFGO-UHFFFAOYSA-N	489.597	4.388	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OC)c(Cl)c3)o2)cc1	408870949	XKXFZAIOAPRJSG-LGJNPRDNSA-N	483.908	4.124	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCC(=O)O	409201302	LFJXFQMRXMXGFX-CFDPHTCUSA-N	485.400	4.400	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1	409323885	RLLRUYYIWZBRAL-ZDUSSCGKSA-N	484.310	4.365	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC	409327488	UQBDCDOPOGEKLE-AWEZNQCLSA-N	472.339	4.107	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	409333542	SREVJIVVOUJGCO-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
COc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1O	1838739	FSFFWOATZALGKI-MFKUBSTISA-N	484.350	4.469	30	40	JIEB	
Cc1nc2c(c(=O)n1CCc1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccccn1	2234620	VGYIZESHEPTLLH-STBIYBPSSA-N	459.513	4.123	30	40	JIEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12	8836191	QJBBQGRIFLUBKS-KKMKTNMSSA-N	471.348	4.122	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1	9334467	DGRKTMRDNPEJFD-MRJHHRETSA-N	487.394	4.221	30	40	JIEB	
COc1cccc(NC(=S)N/N=C2/CCC/C(=N\NC(=S)Nc3cccc(OC)c3)C2)c1	12651095	ALIDLSBGHMVJGW-WTHRLWDASA-N	470.624	4.263	30	40	JIEB	
C=CCn1c(SCC(=O)N(CC)CC(=O)NC(C)C)nc2sc(-c3ccccc3)c(C)c2c1=O	12801969	UIPIVTUVBWJRFS-UHFFFAOYSA-N	498.674	4.085	30	40	JIEB	
CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2	13568594	HEXWDMBELXCYQJ-YJBOKZPZSA-N	451.519	4.115	30	40	JIEB	
CC(C)c1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C2CC2)cc1	14067698	FSLILOWEMWOPPF-UHFFFAOYSA-N	465.619	4.274	30	40	JIEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20024869	PXTIZCLSRSLCPS-JOCHJYFZSA-N	499.405	4.058	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1	20219764	DGVSZQLBJGPVSV-OAQYLSRUSA-N	485.378	4.154	30	40	JIEB	
COc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1OC	59959494	GVXYYNPWSNVIHZ-HNXXGLCESA-N	474.517	4.379	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1	101062497	ARVZGCWTQPNWLS-YDJIHCHBSA-N	466.335	4.158	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)nc1C	102716772	AVXOUEBPSVEIFD-GHNGSUTGSA-N	466.490	4.312	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@@H]2c2cccc(Br)c2)cc1	102883562	CEQDWPOOPZHUEC-IBOXJLQUSA-N	456.321	4.235	30	40	JIEB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1cccc(C#N)c1	222786838	FMMVDYFMHTYQPT-UHFFFAOYSA-N	461.543	4.026	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OC)c2ccccc12	409314421	GBRPEVLBNWOYPH-UHFFFAOYSA-N	495.377	4.430	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3	1105434	YARXORRNDLLWTG-UHFFFAOYSA-N	469.588	4.025	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	6195971	AJDSEFJNNJLIRE-DWXRJYCRSA-N	493.556	4.343	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	8859301	PBBULEISKCBVDF-DEOSSOPVSA-N	493.535	4.488	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nnc1-c1ccc(Br)cc1	8883967	QLRKINKQGCWBJK-FQEVSTJZSA-N	499.434	4.302	30	40	JIEB	
C=CCN(CC(=O)c1cc(C)n(Cc2cccs2)c1C)S(=O)(=O)c1ccc(C(C)=O)cc1	9729309	TXBRXOMCGMEOFB-UHFFFAOYSA-N	470.616	4.477	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20263234	XFWJQZUKPHAWGD-NRFANRHFSA-N	485.378	4.154	30	40	JIEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cc2cc([N+](=O)[O-])ccc2s1	23124897	KVHOWDAETLNZHO-UHFFFAOYSA-N	472.548	4.313	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)c(C)c1	24080763	OTLXMWSJBWFVEM-HSZRJFAPSA-N	454.542	4.453	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639337	MCLXTVIVOGWBGK-MBNPTUNVSA-N	479.849	4.140	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	72191845	AUXPCMTXKRSKII-IBGZPJMESA-N	484.651	4.395	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O	100319183	FIRHMASOAIPVFR-LMCHCYRTSA-N	471.332	4.393	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1	102006755	CFTYILRFCDYAMM-PEECDGGASA-N	487.350	4.394	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1	102893892	XUOQMWYYTYCAQS-SBXHHDGASA-N	475.497	4.462	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	102933178	XYDVECJAAGFXGT-HUPAGYGUSA-N	491.632	4.230	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccccc1Br	408590036	NXYJLEAFHHJESE-HYBGDYFVSA-N	452.352	4.388	30	40	JIEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1c(F)cccc1Cl	6155991	RBDDOBJKAVBXPW-KKSFZXQISA-N	465.930	4.170	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(-c2nc3ccccc3s2)o1	8763612	ZBZWXOARHXHDGH-GOSISDBHSA-N	460.515	4.134	30	40	JIEB	
O=C(O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1O	8989891	DZAMGVNTMOHVPF-SLMZUGIISA-N	483.509	4.433	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1	9014341	GIUWHEBCPKBDFL-QHCPKHFHSA-N	451.567	4.181	30	40	JIEB	
CCN(CC)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(OC)cc1	9335524	BOOLBDLXQBMHNO-UHFFFAOYSA-N	478.574	4.466	30	40	JIEB	
COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C(\C)c1ccc2c(c1)OCO2	12661217	CXRSARYTIZFRDV-NAOREVHHSA-N	461.490	4.366	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(OC)c2OC)cc1	20189730	OJDIXEZGLYCRMG-HSZRJFAPSA-N	482.577	4.023	30	40	JIEB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(-c2ccccc2C#N)cc1	23438583	QGVHBRJKWBNUDI-DEOSSOPVSA-N	473.554	4.032	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)c1ccccc1	32504240	JBGMSSDQHBZTAX-BEXULBFXSA-N	464.568	4.394	30	40	JIEB	
COc1cccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)c1OC	32636405	LCOYSMDHZZESKD-UCQKPKSFSA-N	472.592	4.058	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1	35164131	QGNJTZUCVTUXDA-HSZRJFAPSA-N	487.468	4.499	30	40	JIEB	
N#C[C@H](c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1	49640926	YYYPWEOAKNJQMS-ZSNJSTEGSA-N	495.608	4.461	30	40	JIEB	
CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OC)c(OC)c1OC	101284461	YHESWIASXYALPT-HXUWFJFHSA-N	458.559	4.497	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102534820	CTTHMKOBESGZRX-AYWGPLOBSA-N	481.549	4.065	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(OC)c3)c(OCC)c2)SC1=S	408571665	CEMJVTJIIZMMQO-BKUYFWCQSA-N	484.599	4.499	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1	408727300	VSGXXAPBRRBXLQ-AYNFPURFSA-N	481.346	4.178	30	40	JIEB	
COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)cc2)C2=C1CC(C)(C)CC2=O	409068832	IXVSOPHWKPAGOP-UHFFFAOYSA-N	481.589	4.482	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C	409327256	IQZXIGHHBXJVGT-QGZVFWFLSA-N	450.564	4.247	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1	1436648	SSJWXPDCDCMUJN-OAQYLSRUSA-N	450.510	4.425	30	40	JIEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	1872583	JNDZLDZCWGGDJB-JBBSTVMTSA-N	481.354	4.045	30	40	JIEB	
Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2	2220297	HCVOMWOBZHFBAX-QHCPKHFHSA-N	460.452	4.305	30	40	JIEB	
CCOc1ccc(/C=N/OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1OC	8762572	HJAHBAYOTVLXNZ-JVWAILMASA-N	477.517	4.344	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C)cc1	9582673	VBHGSBBXXGBBML-UHFFFAOYSA-N	454.983	4.373	30	40	JIEB	
C=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1F	9582721	NHDHWWJQPFCGCT-HNNXBMFYSA-N	454.527	4.078	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccc(F)cc1	9669417	DCIRRZSZVCDLFP-UHFFFAOYSA-N	471.583	4.040	30	40	JIEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1OCC#N	9672102	UNPRDTPMHYREJL-ACCUITESSA-N	488.544	4.276	30	40	JIEB	
C#CCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC	10119078	RMLHMDKMBBFMKQ-WSDLNYQXSA-N	454.695	4.089	30	40	JIEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1	12421216	ZUKANBVAGZHVDU-UHFFFAOYSA-N	466.563	4.399	30	40	JIEB	
CCOc1ccc(CN(CC)CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)cc1OC	13006950	BEEKSDKXYVZCKO-OAQYLSRUSA-N	468.598	4.024	30	40	JIEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(C(F)(F)F)c1	13424101	RCXWOGXJWBZWPD-DEZIIBQTSA-N	465.453	4.384	30	40	JIEB	
C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1c(F)cccc1F	21266954	LJUNIPCFSLZIHK-OAQYLSRUSA-N	458.486	4.175	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl)c1ccccc1	32634902	QCQXLKCVUVOHMH-NQFLRTLVSA-N	474.913	4.274	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1	33432226	WCGRIGGFZRUXEI-NPNYCVGBSA-N	495.623	4.237	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	33721402	ZFMHFZHYEJHSPH-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1	33742176	OMYZDXZELVDJEB-UHFFFAOYSA-N	493.633	4.299	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310525	JZQSCMFUBCVXFG-ORQAUUSJSA-N	472.632	4.018	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1Cl	102540723	JUSHARJNKKWRSH-JBCNATCCSA-N	469.900	4.196	30	40	JIEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C	102867477	UIEVBOLIDGOYJT-NXLSWJSLSA-N	466.578	4.103	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1	102875674	CYTHJYXFWQQXBU-MWCANZRFSA-N	470.525	4.426	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	102879420	WTRYWPJFRXNVBO-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102883069	NWUIZKGVGKHPTA-MOBKVPTQSA-N	464.474	4.025	30	40	JIEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	408833320	JGNPJXYAMUCAAN-JDCXBEBJSA-N	495.000	4.017	30	40	JIEB	
Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S1	409247164	CGVVZDDVZRDDCZ-UNOMPAQXSA-N	458.927	4.285	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@@H](C)C(=O)O)ccc2ccccc12	409281226	MAPMNYRFOUBZFM-ZDUSSCGKSA-N	480.318	4.355	30	40	JIEB	
CC[C@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403683	AOCFIULQEZKZAN-UKTVDESPSA-N	451.748	4.421	30	40	JIEB	
N#Cc1c(NS(=O)(=O)c2ccccc2)n(CCc2ccccc2)c2nc3ccccc3nc12	2307732	UNICKGFSGAYZMK-UHFFFAOYSA-N	453.527	4.500	30	40	JIEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1	2386461	ASENRQBEBFNJSW-NRFANRHFSA-N	456.594	4.097	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)cc1	9361318	NFTOSBSIXXFMLM-RUZDIDTESA-N	486.524	4.442	30	40	JIEB	
COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(OC)cc1	9373031	JZUVQWBTLUJFCE-MVNMOCHMSA-N	455.580	4.307	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	9620467	BNPVFYPBLDHZPU-MRXNPFEDSA-N	463.607	4.196	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@H]1N(O)C(=O)NC1CCCCC1	12402041	AYWZDWJOUWFZHO-NXZIREILSA-N	467.573	4.359	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(C2CC2)nn1-c1ccccc1	15719201	PEWOGCVAVSRVKD-UHFFFAOYSA-N	477.590	4.253	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)nnc1-c1ccc(F)cc1	16813538	XAGJNKYPYKNSNH-UHFFFAOYSA-N	453.499	4.250	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1	19805439	ISQQVXZORYPPCJ-QFIPXVFZSA-N	455.986	4.326	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccncc2)cc1Cl	20149963	MGSXURKRYSFAJU-QFIPXVFZSA-N	471.985	4.444	30	40	JIEB	
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN4CCN(C)CC4)c3C#N)C(C)(C)C2)o1	22804074	WZTKGQOIJYWDOC-SOFGYWHQSA-N	450.608	4.485	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635366	UFYFXTIRJCDFSN-OLRZEJHZSA-N	469.415	4.228	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	38206003	SEDIYFLCPNQLEM-FBJLLXQBSA-N	463.530	4.166	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	102169155	FWZQSGGCGWSCJF-SBXHHDGASA-N	495.576	4.311	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1Cl	222605766	ZTGNLSHSQVKWHD-QGZVFWFLSA-N	488.009	4.333	30	40	JIEB	
CCOC(=O)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	409058831	LMLJCWFDUAPLNJ-HPJGCCTDSA-N	456.476	4.163	30	40	JIEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	409069291	CKHDHHWJMXMILG-RCCKNPSSSA-N	462.502	4.054	30	40	JIEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OC	409103100	AMIBLHVLVCGQBB-QPSGOUHRSA-N	451.186	4.168	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12	409302009	DWESCBRCZLPGMQ-UHFFFAOYSA-N	467.323	4.204	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(C)cc1	409407482	UFIWKUOHSZYKIB-WIHVIGOGSA-N	456.542	4.452	30	40	JIEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc(OC)c1OC	2102615	BRIZIPHETJTQAW-JJFYIABZSA-N	476.481	4.451	30	40	JIEB	biogenic
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1	2494141	UIEIRVAJHQCZJF-UHFFFAOYSA-N	458.927	4.005	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@@H]2CCCO2)sc2c1CCCC2	6551577	KRMOONFPPNZNOF-INIZCTEOSA-N	480.619	4.062	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nnc1-c1ccncc1	8942923	MRHQEYCOHLMZCN-UHFFFAOYSA-N	497.646	4.066	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O	9373738	LDEVNGPFTIIVRW-QGZVFWFLSA-N	489.278	4.144	30	40	JIEB	
COc1cccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1OCc1ccc(Cl)cc1	9763031	UKPHWMLJXDRZMB-UVHMKAGCSA-N	471.920	4.139	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)nnc1-c1ccccc1	9972203	JBKZLCFYPOPQEV-KRWDZBQOSA-N	486.557	4.158	30	40	JIEB	
COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC	12621826	SXSNELQIBXQNHQ-AJWCOZILSA-N	493.532	4.273	30	40	JIEB	
CCN1CCN(c2ccc(C(=O)/C=C/c3cc(OC)c(OC(F)F)c(OC)c3)cc2F)CC1	12633058	RIICYORWCPJYCO-VMPITWQZSA-N	464.484	4.482	30	40	JIEB	
COc1ccc2c(c1)CC/C(=C/c1cc(Br)c(OCC(=O)N(C)C)c(OC)c1)C2=O	36395692	PNRDPFLRVVGRGV-SXGWCWSVSA-N	474.351	4.146	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1	59139289	CMQPJLUTTALEGY-UHFFFAOYSA-N	470.978	4.255	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	100228117	QMMUBINOZXWFCU-FVPUSSNPSA-N	482.290	4.004	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC	102503979	ZXTWGQLUFPSOCZ-YDJIHCHBSA-N	450.516	4.403	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102861089	BEZLAMRKOUODHQ-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	102896086	PTXWGCVDUSXEFX-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@@H](C)CC	107920279	CUGTVQGTRLKLMB-CCRNYGKSSA-N	468.506	4.074	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccc(F)cc2)cc1Br	108187649	SJROSKKDYWVIMO-FOKLQQMPSA-N	454.365	4.384	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c1	112362168	DTQWQEWEZCFKNS-KMRXIFEPSA-N	497.617	4.460	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C(=O)NC1=S	408903683	WHBGLRKTFKEILK-LICLKQGHSA-N	456.951	4.049	30	40	JIEB	
CN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1	409065992	GPBZLLHLCDTANG-HBVQVORYSA-N	462.281	4.289	30	40	JIEB	
N#Cc1c(F)cccc1N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1	8710732	VIJGLBYWJQMWMK-UHFFFAOYSA-N	451.552	4.046	30	40	JIEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	9192920	JGKVOJLOPXEYRQ-BCHFMIIMSA-N	490.600	4.044	30	40	JIEB	
C#CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	9354758	PHQBGZPRZOFOMM-WYMLVPIESA-N	495.626	4.298	30	40	JIEB	
CN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-]	13134749	MWOICTPRHOZTJU-RIYZIHGNSA-N	457.552	4.122	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Cl)c1	20219237	AVAZEOZTHRDDAC-QFIPXVFZSA-N	466.969	4.216	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1	32507609	PCTPLOJNPPFJFT-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
C=CCOC(=O)c1sc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C	44827060	BVNHNLRVYLEGPN-GHRIWEEISA-N	453.520	4.295	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1	101287924	UAADSNSSFRTSGD-HOGKFDNTSA-N	476.485	4.191	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C	102873556	FWSJANXWNAAQSR-ZHHPLPSFSA-N	454.542	4.296	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)s1	224511520	RCEMOGFWOAJOKM-UHFFFAOYSA-N	460.606	4.486	30	40	JIEB	
N#CC1(c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1	225997408	YWROGZCUGMEAFF-UHFFFAOYSA-N	459.571	4.114	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)ccc1OCC(=O)O	1531180603	ZXRDFLROWNICDV-VROXFSQNSA-N	492.757	4.456	30	40	JIEB	
COc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@@H](Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1	6142070	PHGOWNKWSKYHBJ-XBPUZACXSA-N	450.476	4.028	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1	8385416	UUBYXALKKZYCPH-FQEVSTJZSA-N	463.377	4.425	30	40	JIEB	
COC(=O)c1ccccc1NC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	8455658	JIVGFPWYIGHITG-UHFFFAOYSA-N	459.211	4.310	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccnc3)cc2)c1	8914132	YSBGUCAKVSWCGN-AREMUKBSSA-N	485.584	4.499	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	9019462	ZSZLTQYGYVJJHR-XMMPIXPASA-N	474.513	4.281	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccccc2F)nc1C	9373712	RRFXQQCVCJSMTO-SFHVURJKSA-N	482.489	4.169	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1	11914614	HDKRKNITQPZAIF-FQEVSTJZSA-N	474.351	4.055	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)N(C)C	12632042	OZZKEEHLNSJFGI-CMDGGOBGSA-N	477.311	4.119	30	40	JIEB	
COc1ccc(C(=O)N2CCN(CCOc3ccc(/C=C\C(=O)c4ccccc4)cc3)CC2)cc1	13406670	RXWHMDVHONTTHX-SXGWCWSVSA-N	470.569	4.428	30	40	JIEB	
O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	15934804	NVRBVNWUHQBUJP-JLHYYAGUSA-N	463.506	4.191	30	40	JIEB	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	102931733	HJOSUCBMGJWGBJ-LFVOPCPISA-N	477.454	4.432	30	40	JIEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S1	408875223	HPTUOHBIYCWKKU-SXGWCWSVSA-N	496.326	4.214	30	40	JIEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c2C)cc1	409019519	JNZKNXNTTFNYID-LFVJCYFKSA-N	487.581	4.499	30	40	JIEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1	2247736	JZXHNRSTMGDTQQ-FDAWAROLSA-N	478.556	4.420	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1OCC	3655716	XBGWQVJAXRRSHE-HXUWFJFHSA-N	461.499	4.358	30	40	JIEB	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4761451	OFPBVLYQKYTPTO-XORNHQRDSA-N	468.594	4.097	30	40	JIEB	
CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N\Nc3cccc(CO)c3)C2=O)n1	8398436	SYIUHEYDIUAHBI-LHLOQNFPSA-N	478.534	4.060	30	40	JIEB	
CCc1ccc2nc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(C#N)cc2c1	13503472	FIIUMCZGEGYWJO-UHFFFAOYSA-N	450.589	4.439	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20262787	BYKQXHJHCQKEAY-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1	20290844	ZQOFGWCXRPEOKY-CJAUYULYSA-N	478.589	4.329	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OC	23380937	FMFUXQUEZCKQFI-UHFFFAOYSA-N	479.314	4.009	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33738228	RUMVMUVBGBNSSE-IBGZPJMESA-N	493.633	4.240	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101928271	CCUMFWYOVRZAQO-AYWGPLOBSA-N	473.485	4.399	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533527	MQOLTHRQNSEHNK-LHIKKILZSA-N	496.648	4.453	30	40	JIEB	biogenic
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC	408565589	CLGMYYFFWBAYFN-JOCHJYFZSA-N	452.536	4.405	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC#N)c(Br)c1	408788920	GLQVTCLYIRUBRV-LJQANCHMSA-N	465.303	4.093	30	40	JIEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)cc1Br	409174373	TZWOJLFXLYZVBK-WFVGKKJOSA-N	451.320	4.405	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1	3377434	AMWHKNPKXCXKBA-HSZRJFAPSA-N	472.517	4.134	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc2c1CCC2	3444681	CSBWSJPFPIREKA-UHFFFAOYSA-N	462.556	4.190	30	40	JIEB	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4cccnc4)nc3c21	13574247	YOHAXIDAPDFMKJ-HXUWFJFHSA-N	453.502	4.362	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1	20292585	HOMKAQVGHNNGCI-ZHRRBRCNSA-N	454.592	4.382	30	40	JIEB	
Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	22475850	NONIFPGPVPVZOQ-UHFFFAOYSA-N	472.592	4.144	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	32508141	WEQYYFRULRTIIJ-DGACYOFESA-N	458.605	4.057	30	40	JIEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O)Nc1ccccc1	101791916	IBVOHOWGGFKBEP-XMVGPFMNSA-N	465.556	4.036	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1	102644630	BUQNSHHSSNQJGI-IMCUGVDMSA-N	452.551	4.065	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1Cl	226072531	HOZQSNMSOBKBRJ-UHFFFAOYSA-N	483.977	4.244	30	40	JIEB	
Fc1ccc(Nc2nc(N/N=C/c3cccc(Cl)c3Cl)nc(N3CCOCC3)n2)cc1	408719438	MLFAIYIEWAILLZ-WYMPLXKRSA-N	462.316	4.344	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)ccc1O	408751787	BQSARYKCGCQGFF-LZYBPNLTSA-N	464.297	4.353	30	40	JIEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OS(=O)(=O)c1ccccc1	408884990	ZOANTFCCOYCPAN-HKWRFOASSA-N	466.540	4.355	30	40	JIEB	
CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1	408967883	VOBFJCAIZZDDER-WGOQTCKBSA-N	453.564	4.449	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	409129829	MJPOHVNFTPHUMM-OAQYLSRUSA-N	469.921	4.392	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC	409217522	PROULVCFRUGVLX-GPLLRDDGSA-N	496.379	4.238	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409286559	ZAZMIHJILSULSI-UHFFFAOYSA-N	499.409	4.184	30	40	JIEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	409359618	PBUWLUVRAXREKK-UHFFFAOYSA-N	496.483	4.487	30	40	JIEB	
Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1270792	VQSXVGMWANPKNG-MUFRIFMGSA-N	454.534	4.375	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@H]21	2341416	DYIKFHWQXJRIJE-GIBNYFNHSA-N	494.507	4.284	30	40	JIEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@@H]21	2341418	DYIKFHWQXJRIJE-BCCVMWATSA-N	494.507	4.284	30	40	JIEB	
C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O	2383053	FIBUVTGBPASOGU-UHFFFAOYSA-N	463.486	4.425	30	40	JIEB	
CCOC(=O)/C(=C/c1ccc(N(CCC#N)CCC#N)cc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl	5732219	KAXZAIBYDGWOPZ-JCMHNJIXSA-N	495.923	4.216	30	40	JIEB	
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)C2=O)cc1	9666206	ULKJTCXBADDPFP-OTUOEDBFSA-N	471.542	4.411	30	40	JIEB	
COc1ccc(C/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1	12562848	PHBBFZUELAMGIZ-LFVJCYFKSA-N	484.534	4.443	30	40	JIEB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1	12607230	GWRVUKORRVBDJP-RUZDIDTESA-N	461.587	4.122	30	40	JIEB	
O=C(C[C@H]1S/C(=N/c2ccccc2Cl)NC1=O)Nc1ccc(I)cc1	17084633	XQUDSERZZFLNDN-CQSZACIVSA-N	485.734	4.193	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	20569646	XPNVYAOLPOXRMS-XFEVJDRUSA-N	496.560	4.474	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1	22476669	SELUSJHYAAMKMZ-UHFFFAOYSA-N	488.487	4.296	30	40	JIEB	
Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)COc5ccccc5)CC4)o3)o2)cc1	33011601	IWTDTEVWVWFZJQ-UHFFFAOYSA-N	498.539	4.421	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1OC	44858866	RYNJLSXNCSFZQV-XMMPIXPASA-N	458.518	4.483	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(F)cc1	59139986	OFIBCIVJEDDKAK-UHFFFAOYSA-N	468.550	4.131	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1	101313975	MHXIPVVEAZFIMY-NPJIAGGLSA-N	484.508	4.040	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C	102377680	NFSQPANWEBXJSR-NXLSWJSLSA-N	499.007	4.190	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC	102524237	WWEFOIRQVAZSCF-JBCNATCCSA-N	493.387	4.384	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102715132	KVJBARBUOVONAS-SBXHHDGASA-N	450.579	4.464	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	102860291	BVFLIXSWQHZBIY-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1ccc(Br)cc1Cl	408536105	PSGQDBKPNLMXES-LBPRGKRZSA-N	455.095	4.357	30	40	JIEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O	408898401	MAKHBHVGYOSNKV-HKWRFOASSA-N	497.345	4.306	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC	409052314	RLRSSXBHAVTTLE-RGEXLXHISA-N	497.956	4.222	30	40	JIEB	
C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O	409313471	PZLKKRLKVZSFDW-UHFFFAOYSA-N	471.311	4.467	30	40	JIEB	
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409330084	KFDSAYQRWYYJTF-UHFFFAOYSA-N	458.927	4.126	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409355817	FDOIKNWXECJLMC-KRWDZBQOSA-N	494.577	4.211	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409356399	NKTAZJRKJWQAFB-HNNXBMFYSA-N	485.997	4.348	30	40	JIEB	
Cc1c(Cl)cccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409377312	GBDMDEQLVWUUEI-FSJBWODESA-N	451.748	4.399	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OC(C)C	1531318263	AWIZPCXAQVZTSW-DHRITJCHSA-N	486.366	4.324	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F	2050137	HRUOSAABYAURNO-LJQANCHMSA-N	457.449	4.293	30	40	JIEB	
C=CCn1c(C)cc(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1C	2648106	ZCUVXOBLLYJEAR-UHFFFAOYSA-N	455.558	4.250	30	40	JIEB	
N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc3ccccc23)C1=O	2772942	SGALTZRAEVGGTQ-QGOAFFKASA-N	476.286	4.171	30	40	JIEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCc2ccccc2C1	12421208	OGIDBHHFHUXRJD-UHFFFAOYSA-N	462.575	4.341	30	40	JIEB	
O=S(=O)(/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1	12523902	OPNBJMOXWIYXCE-UHFFFAOYSA-N	469.371	4.107	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Br)c2)cc1OC	18198451	BAAWQOXGMYXPKT-NYHFZMIOSA-N	481.350	4.474	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(F)c1	20219799	DPZYHJVUYZLION-QHCPKHFHSA-N	464.541	4.092	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	20609410	KVOBPTPXMJJCEO-FIMBPPNMSA-N	489.568	4.442	30	40	JIEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O	35191181	MZGISJDXQUDDMI-SEKXJNOLSA-N	450.411	4.109	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102488131	MHTQROMBADAVHI-JBCNATCCSA-N	450.878	4.071	30	40	JIEB	
CC(C)(C)C1=NN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	408563951	SQJBAOJRPOEWEO-HNNXBMFYSA-N	489.344	4.130	30	40	JIEB	
CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C#N	408637328	INUYLDXWNMNNOU-UHFFFAOYSA-N	471.970	4.162	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC	409206049	HBTADDIBZDLXEI-LPYMAVHISA-N	496.541	4.096	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc3ccccc23)c([N+](=O)[O-])c1	409409199	UKBQDBWDVQJVFO-QXVOXHNYSA-N	467.481	4.468	30	40	JIEB	
O=C1N/C(=N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S/C1=C\c1cc([N+](=O)[O-])ccc1Cl	3085096	IPZSPUBKYMSYNT-OZCZATHWSA-N	466.262	4.404	30	40	JIEB	
CC1CCC2(CC1)NC(=O)N(/N=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCCO3)C2=O	3421874	VKRWOPHSIWEOBO-LQKURTRISA-N	485.544	4.145	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cc(OC)ccc1OC	4787182	JVBYNLMAIJIRMF-PKAUSPCKSA-N	497.588	4.193	30	40	JIEB	
Cc1csc(-n2c(C)cc(C3=NN/C(=N/c4c(C)n(C)n(-c5ccccc5)c4=O)SC3)c2C)n1	8943890	WLLHNVYDPCEXAB-UHFFFAOYSA-N	491.646	4.385	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC	9272986	FCYARLWOKWHMON-HSZRJFAPSA-N	469.534	4.026	30	40	JIEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1	9665760	JHVRSTPHJUYWEP-NRFANRHFSA-N	488.411	4.495	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21	12490182	VHTANXRXUWMKMN-FLFQWRMESA-N	453.283	4.263	30	40	JIEB	
C=CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	13109677	OASFZGFWNZMNQN-VZUCSPMQSA-N	468.556	4.175	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	15837271	IKMFCSGQBRMTLD-FYSMJZIKSA-N	456.498	4.192	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)cc1	32505169	ZHPRZFDUJNOPDX-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccc(O)cc2)no1	102531875	LUCZEXMRGGIUIV-GHNGSUTGSA-N	455.264	4.077	30	40	JIEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1	102881925	NQYWURCOAAEYCJ-BUANBSPESA-N	474.605	4.232	30	40	JIEB	
Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)S1	408961513	MTDSPJKEJWAZMR-UUYOSTAYSA-N	495.004	4.354	30	40	JIEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OC	409043696	ZCPSRZZAYKWBRH-SQFVCTCFSA-N	474.114	4.022	30	40	JIEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c1)[C@H]1C=C[C@H]2C1	409147404	WJAVNHKAYUPCAL-JNKCTQQESA-N	496.317	4.077	30	40	JIEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC	2142789	CIWAWQVKEIRVSV-VAKHEIKFSA-N	484.368	4.401	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccs1	4763721	SYBRBABYWVSVAT-HCVAFPHWSA-N	481.570	4.113	30	40	JIEB	
COc1cc(-c2nnc(S)n2/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC	8691807	GQZKOHYZQUKUIO-FSJBWODESA-N	481.490	4.310	30	40	JIEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C)c2cc1Cl	8878580	KIVVSHRPMQEJCD-MSOLQXFVSA-N	494.975	4.060	30	40	JIEB	biogenic
N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc2c(c1)OCCO2	9056797	QDZGWCLHPOUQJN-UHFFFAOYSA-N	487.541	4.337	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC	9243482	UDESFKNKOZFEBL-HSZRJFAPSA-N	453.535	4.345	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CC(C)C)c4ncn3n2)cc1OC	9306413	ZAXIUYFDXLANPD-NTFVMDSBSA-N	450.543	4.310	30	40	JIEB	
N#Cc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1	14923450	VNWLDKYNBVMLNC-QGMBQPNBSA-N	474.039	4.224	30	40	JIEB	
COc1ccccc1CN/N=C/c1cc(I)c(OC(C)C)c(OC)c1	20763106	UDCJYQJIFQWQTH-SRZZPIQSSA-N	454.308	4.219	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1	102880499	YAGBYYOWOYSTDE-NHFXJNLRSA-N	457.914	4.012	30	40	JIEB	
O=C(C[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@H]32)[C@@H]6[C@H]54)c1ccc(Cl)cc1	103614802	MSYMCKLPOMNBQJ-XVNBTVELSA-N	488.007	4.144	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C	107701715	HPHIILLSRIECDJ-SFHVURJKSA-N	479.606	4.393	30	40	JIEB	
COc1ccc([N+](=O)[O-])cc1/C=N/c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	408730187	OLWXRGMVGUOQRE-BUVRLJJBSA-N	451.504	4.101	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(O)c(OC)c1	408884611	ZUVSKFAGBNNSNH-SFHVURJKSA-N	470.319	4.295	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O	409132323	ZJXFKOTXZLUZQK-LICLKQGHSA-N	461.287	4.255	30	40	JIEB	
C=CCn1c(SCCS(=O)(=O)Oc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3	3100834	HBAHQNDEYLGFLV-UHFFFAOYSA-N	492.644	4.032	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nnc1[C@H]1COc2ccccc2O1	3363043	GOOZVIGNCPCKMC-OAQYLSRUSA-N	464.547	4.300	30	40	JIEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789134	JNVAHMSLSQXLSL-NWEWDCQVSA-N	472.626	4.148	30	40	JIEB	
CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCC3)CC2=O)cc1	8938759	BFDXAMJXMPQUQO-LJQANCHMSA-N	492.576	4.025	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9135546	BJZRWPGFDZNSBL-HOGKFDNTSA-N	472.969	4.121	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	9349993	GSUKQNLLOIRJKW-XMMPIXPASA-N	474.513	4.363	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	11859785	XCSTZMWYMOLQTE-HWYZMAPZSA-N	469.357	4.269	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)CC2)cc1	12915692	DKIQXVXQGYSLBY-UHFFFAOYSA-N	490.368	4.272	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccccc1	16675857	FCCIPHJVTQDLEC-XUKXGFMLSA-N	471.604	4.037	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1	19928942	JZMZNBYDNWJUKG-QHCPKHFHSA-N	452.526	4.229	30	40	JIEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccc(Cl)cc1	20416407	VYOCKCFTKINBDQ-UHFFFAOYSA-N	495.001	4.198	30	40	JIEB	
C#CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC	26456813	OZCYJXOTXRGJGS-QMTYFTJSSA-N	471.557	4.263	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634700	AIVNJZQTNCBTFI-JLBSRVSVSA-N	489.833	4.491	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1	57424974	YVMCZASCKKKVSI-UHFFFAOYSA-N	450.520	4.248	30	40	JIEB	
O=C1[C@@H](C(O)(C(F)(F)Cl)C(F)(F)Cl)CC[C@@H]1C(O)(C(F)(F)Cl)C(F)(F)Cl	73390110	PLJLDBYXNJNTPM-IMJSIDKUSA-N	481.978	4.370	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1	102925274	RPFIXRGYZIBTGR-MRJHHRETSA-N	475.372	4.056	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)cc1Cl	226052474	GVIPKHODLUTJQH-UHFFFAOYSA-N	483.977	4.092	30	40	JIEB	
C=CCOc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	408880576	IIMBSISPCFYKMC-VXLYETTFSA-N	498.233	4.127	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OCC)c1OC	409362692	SJAXCJMNYWNBHE-HZHRSRAPSA-N	492.597	4.444	30	40	JIEB	
CCOC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1	1531209916	CSVAJBSSBHCXIA-MXAYSNPKSA-N	486.366	4.281	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O	4764417	JETLWVKSVWTZGC-OPURJYLOSA-N	491.968	4.009	30	40	JIEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1C	9698963	JISLFCVIWGKLFO-UHFFFAOYSA-N	494.646	4.156	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(O)c3)c2c1	15920353	BYDREOWZXIOMLG-QHCPKHFHSA-N	458.470	4.296	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nnc(-c2ccc(OC)cc2)o1	23982637	IMLAYERCXBYKTQ-UHFFFAOYSA-N	465.535	4.403	30	40	JIEB	
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1	24773376	VMKPTVYPRZVAMY-HNNXBMFYSA-N	467.620	4.380	30	40	JIEB	
CN1/C(=C\C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)C(C)(C)c2ccccc21	32957655	LREILXRQTVENHI-UNOMPAQXSA-N	471.533	4.233	30	40	JIEB	
C=CCN1c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2-c2ccccc2S1(=O)=O	33271931	KONHVLLXIDGEAD-UHFFFAOYSA-N	475.570	4.439	30	40	JIEB	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1	33821884	ZVBQIKHCYDSCCN-YKKMPQLRSA-N	467.500	4.080	30	40	JIEB	
C#CCOc1ccc(N(C)C(=O)[C@H]2CCC[C@@H](C(=O)N(C)c3ccc(OCC#C)cc3)C2)cc1	72273240	BXSVXGXYIKMKCW-SZPZYZBQSA-N	458.558	4.143	30	40	JIEB	
C=CCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	101345744	FXOFAXNRKRUPAC-QPLCGJKRSA-N	460.559	4.204	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O	409141206	JBDIPSIXOSGHQX-LICLKQGHSA-N	488.294	4.024	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OCC)c1OC	409247824	ODLDKRKLOZLKAS-FOWTUZBSSA-N	456.951	4.307	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1	9334466	DGRKTMRDNPEJFD-JBCNATCCSA-N	487.394	4.221	30	40	JIEB	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)CO/N=C/C(=O)Nc2ccccc2C)cc1	13027166	UKSGQGDLPXOVEE-JVWAILMASA-N	474.517	4.226	30	40	JIEB	
Oc1c(Br)cc(Br)cc1/C=N/Nc1ncnc2c1cnn2-c1ccccc1	13512075	DYMAONZNLPETFV-LIMNOBDPSA-N	488.143	4.492	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cc(OC)ccc1OC	20149944	CXSLFZMMEPZCOF-XMMPIXPASA-N	478.545	4.370	30	40	JIEB	
Cc1cc(/C=C2\C(=O)N(C)C(=O)N=C2O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	26464915	MHCLHIWPNZKBTL-QRVIBDJDSA-N	454.486	4.477	30	40	JIEB	
Cc1ccc(C)c(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)c1	27460985	VAAXFIYAWIUCBE-IBWUJUOBSA-N	485.996	4.311	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2ccccn2)nc2ccccc12	36339730	MQVNFOHRCUBXDW-UHFFFAOYSA-N	471.542	4.020	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1OC	59523075	RUZWYLYKPSQIRA-XALFNAJUSA-N	476.555	4.010	30	40	JIEB	
N#Cc1cn(CC(=O)Nc2ccc(Br)cc2)c2ccc(Br)cc2c1=O	78404339	FTMVRKWIGILIDQ-UHFFFAOYSA-N	461.113	4.037	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	102169288	SBENHOPLPSONPS-SBXHHDGASA-N	457.530	4.442	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1	102862115	VHTHJHDPRGSCDZ-SELCWUDQSA-N	482.514	4.246	30	40	JIEB	
Cc1ccc(Cl)cc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408741322	LEPBTVCIXYJKSU-SCDDIDHTSA-N	450.745	4.177	30	40	JIEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OS(=O)(=O)c3ccccc3)S2)cc1	408893672	HMNQGZBBQYRKTL-QNGOZBTKSA-N	496.566	4.363	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	409132725	LNQXLPIUVBXGNA-UHFFFAOYSA-N	477.586	4.053	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N	409336344	RPOHIVXEUOFZCO-UHFFFAOYSA-N	482.382	4.352	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O	669483	YJSXUNDALGQAMJ-CPNJWEJPSA-N	471.531	4.265	30	40	JIEB	
N#Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)sc2c1CCCC2	1891268	OWLHVXQQIYRVAU-UHFFFAOYSA-N	464.551	4.497	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(Br)c1OC	3098402	FRFVXVMZAFVLLP-SFHVURJKSA-N	464.356	4.243	30	40	JIEB	
C=CCn1c(C)cc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)c1C	9127872	GHKCJURYYXRKBI-UHFFFAOYSA-N	470.620	4.451	30	40	JIEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC	12363100	RXAGSQRQGUYOFT-ATVHPVEESA-N	487.375	4.244	30	40	JIEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	13128852	BNPVFYPBLDHZPU-INIZCTEOSA-N	463.607	4.196	30	40	JIEB	
C=CCc1ccc(OCCOc2ccccc2/C=C2\C(=O)NN(c3ccccc3)C2=O)c(OC)c1	13898747	MZULZZYUWGVMBQ-FCDQGJHFSA-N	470.525	4.343	30	40	JIEB	
C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(OC)c1	15306054	ZZTIMWWAJOIQRP-FDHBPBSMSA-N	467.547	4.018	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837054	XYTUNWBFOBQYPU-UPCLLVRISA-N	456.498	4.192	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)cc1OC	17245759	AXCHCFGWZTZGNO-OEAKJJBVSA-N	472.592	4.058	30	40	JIEB	
Cc1noc(CSc2ccccc2C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n1	36713409	SQHZCJVQWRJWLI-UHFFFAOYSA-N	470.938	4.427	30	40	JIEB	
COC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(NC(C)=O)cc2)c1	57692914	YDVIXOIZUKTIFI-HSZRJFAPSA-N	470.481	4.215	30	40	JIEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303375	IEUCQULRDFJSDS-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	102713739	GSJNSFWHHOMOIT-MOBKVPTQSA-N	468.506	4.006	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C	102798515	KEXFSWCEPARGPT-WOOAAIBNSA-N	496.516	4.321	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccs1	102930973	SSGCIKDUEVUJFH-MPFCKMIDSA-N	454.592	4.225	30	40	JIEB	
C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC	408575068	VXSYIAODNXWUIG-NRFANRHFSA-N	456.524	4.268	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	408613661	XBGXPGNQYBGFLP-UHFFFAOYSA-N	482.558	4.103	30	40	JIEB	
Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1	408860732	CVMYYQXMSFEZIQ-APSNUPSMSA-N	480.771	4.167	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1	409019896	KTKBDUXJUKPHKL-PKAZHMFMSA-N	489.553	4.178	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1	409278276	CJMXKJSOJOILCI-NSHDSACASA-N	478.730	4.109	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409346360	KWEJIKIVQWSQNY-GOSISDBHSA-N	479.606	4.393	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)O)c1	1531304737	YEIYFQZRHOWMBU-AOEPBBORSA-N	472.339	4.407	30	40	JIEB	
CNC(=O)C(Cc1ccccc1)=N/C(O)=C(/CC(C)C)[C@H](CSc1cccs1)C(=O)NO	1560411832	MAADNGKWYUAWSE-FVYBMLRKSA-N	475.636	4.207	30	40	JIEB	
N#Cc1c(N2CCCCCC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3c1ccc2ccccc2c1	3333985	AEBYRWFZPRTAIZ-UHFFFAOYSA-N	463.545	4.420	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	8763643	AEGBLVDVBNJJQX-WRKLRJIISA-N	472.588	4.113	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)N1C	16137360	ZDOCJKHODZHDNI-UTOXQPFPSA-N	472.364	4.440	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20233843	FGJLZFWEUWIMMY-DEOSSOPVSA-N	466.578	4.322	30	40	JIEB	
O=C1/C(=C/c2ccccc2Cl)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	20762982	ZLUUGTUWQJNOGK-BUJJAYFHSA-N	474.944	4.443	30	40	JIEB	biogenic
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	103858612	UGGNVZAWEGVBBV-MOBKVPTQSA-N	472.453	4.398	30	40	JIEB	
C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3OC(=O)/C(C)=C\C)C[C@@H]12	253390619	QKRNXYDUTFTSBG-IIUXGHKPSA-N	450.616	4.289	30	40	JIEB	biogenic,in-vitro
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(N)=O	409223453	HTCCOAUYUCZODX-UHFFFAOYSA-N	486.996	4.186	30	40	JIEB	
CC[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409284225	UPHFDVBEPRRVJK-LBPRGKRZSA-N	489.326	4.444	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1	409300976	BQFIUZAGWLVQRY-ZDUSSCGKSA-N	458.312	4.018	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(F)c([N+](=O)[O-])c3)C[C@H]1C)C2=O	888089255	QZMGMUCNBLRWTA-ZQJOYCHOSA-N	476.844	4.323	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccncc1	949866	LBKOBJRLLJASGY-UHFFFAOYSA-N	466.567	4.443	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)Cc2nc3ccccc3s2)nnc1[C@H]1COc2ccccc2O1	8848573	SURWVHRPVDQBNT-LJQANCHMSA-N	493.614	4.337	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)c1	9324555	RJZVKKSSCWIACT-NRFANRHFSA-N	476.510	4.262	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nnc1-c1cc2ccccc2o1	9426878	UWPXESXUQMIOFV-UHFFFAOYSA-N	489.601	4.327	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1	16733138	VTZINQSKBJMNPC-HSZRJFAPSA-N	452.526	4.311	30	40	JIEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21	17083397	BRKOPGGZEMCIPB-IBGZPJMESA-N	465.141	4.205	30	40	JIEB	
COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(C)cc3C)c2C#N)cc1OC	20190330	SDGGCKRSBXPMIW-UHFFFAOYSA-N	473.558	4.439	30	40	JIEB	
N#Cc1c(NC(=O)CN2CCN(C(=O)c3cc4ccccc4o3)CC2)sc2c1CCCCC2	26728060	NAGMWAWTGXZIHW-UHFFFAOYSA-N	462.575	4.031	30	40	JIEB	
CCCOc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OC	30902180	QMICSQPITLOPMG-KSEXSDGBSA-N	494.333	4.256	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33642995	YOJUPDNKEYTQHX-LJQANCHMSA-N	493.633	4.240	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301348	XXZVRVGYTIDCRB-LDSXRLKVSA-N	492.066	4.030	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310517	OQOPMECULCNCCW-BEXULBFXSA-N	472.632	4.018	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	102519162	AXPAUSLDVBBMJK-NXLSWJSLSA-N	499.007	4.273	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1	102803635	OXFWPJJPQFIZHZ-HOGKFDNTSA-N	464.474	4.025	30	40	JIEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C#N)c1C1CC1	113560249	OXZCOFUFUPNXNL-OAHLLOKOSA-N	458.330	4.016	30	40	JIEB	
CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1	256398443	YAOMDDRLRVOOIC-UHFFFAOYSA-N	453.455	4.123	30	40	JIEB	
CCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cccc1OC	409166094	BLRWGLFSHKDNED-DKCMOLDMSA-N	495.601	4.190	30	40	JIEB	
CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@@H]1c1ccccc1OCC	409337186	RIQKIKYUDUSTND-JOCHJYFZSA-N	479.606	4.010	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc(C)c1	409405639	OXRFMOYTFCSHMC-BSWISCRUSA-N	495.373	4.486	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3[C@H]1CC=CCC1)C2=O	524731387	VOLRJHRSNSSPDQ-NDNZESCASA-N	471.937	4.027	30	40	JIEB	biogenic
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8892655	FLLREUSGJIFSKT-HSZRJFAPSA-N	463.509	4.480	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9070520	POEPHFRNFFLLKT-NPJIAGGLSA-N	478.589	4.414	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9380194	PMHCMSLXBBAUNR-QHCPKHFHSA-N	487.468	4.345	30	40	JIEB	
O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21	10059143	XDJQCEQZEYHXHE-JJNABOQBSA-N	452.304	4.449	30	40	JIEB	
Cc1c(N/C(=N\S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C	13125474	MXSHOOXRVOSGIR-UHFFFAOYSA-N	480.977	4.385	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	16779314	UBQFFPHOBAKHKX-NRFANRHFSA-N	477.586	4.267	30	40	JIEB	
N#Cc1c(/N=C(/c2ccc(Cl)c(Cl)c2)C23CN4CN(CN(C4)C2)C3)sc2c1CCC2	19332934	XYWMAGXFMWCOOV-QOMWVZHYSA-N	458.418	4.342	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	20219873	SDCHACJVDPEELV-QFIPXVFZSA-N	493.516	4.270	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1	78547201	HIFORDCJIZHTSX-HSZRJFAPSA-N	453.535	4.487	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310465	RQYXEGHFOLSOEG-VFVLKVLPSA-N	493.050	4.363	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102368682	VFCMBHLHUYUSRZ-SBXHHDGASA-N	459.546	4.491	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	102863607	AJQZDSTUUPIOJD-SBXHHDGASA-N	466.578	4.248	30	40	JIEB	
C=CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	408902560	JYHGIUZHOAIOOU-ODLFYWEKSA-N	457.349	4.183	30	40	JIEB	
C[C@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409292531	UPLFKKLIEWXBFF-HNNXBMFYSA-N	498.451	4.452	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409352311	YDFSSSIUWSZDLX-CQSZACIVSA-N	499.980	4.038	30	40	JIEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4ccc(C#N)cc4)o3)cc2)CC1	1330199	HVYHICVZAZZKFZ-UHFFFAOYSA-N	454.577	4.321	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(F)c1	4767689	VWPJANHYJJQFSP-OAEOJWKDSA-N	493.531	4.061	30	40	JIEB	
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1	8836216	MZZFZUQEJFBKFV-OCSSWDANSA-N	464.529	4.030	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccco3)cc2)c1	9373769	PQHHOZAFFNHYJJ-XMMPIXPASA-N	460.530	4.307	30	40	JIEB	
CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3[N+](=O)[O-])N(CC(C)C)C2=O)cc1	9440256	DOVARWVGXPQPIH-XUKXGFMLSA-N	468.535	4.414	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1	9470077	MSMGBKSVSWEXQE-DEOSSOPVSA-N	481.545	4.107	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C	17056344	ALOZGIJOHKVJFO-IBGZPJMESA-N	494.525	4.044	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)c1	20189491	KXVJIURKFHRNJF-VWLOTQADSA-N	496.604	4.329	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506374	AYPMUFXZSMQHOI-MALQWJOCSA-N	488.940	4.203	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccccc2OC(F)F)c([N+](=O)[O-])c1	35074848	LPJILQBOPRISAO-XKZIYDEJSA-N	456.471	4.063	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC	102504605	GXICRFNCZUNDHG-ZHHPLPSFSA-N	470.566	4.231	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1	102867603	HHJFNABUEYLBKK-AYWGPLOBSA-N	451.567	4.024	30	40	JIEB	
CCOc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059570	MOEXINADLXDGAN-UHFFFAOYSA-N	479.558	4.108	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1O	408748334	CABUFVFKRIVAPP-MHWRWJLKSA-N	466.300	4.287	30	40	JIEB	
C#CCOc1c(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC	408816793	WQBKOLAHUPUVDF-NRFANRHFSA-N	470.978	4.244	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1O	409075364	XLRDFIAIIXYQHB-UHFFFAOYSA-N	459.926	4.332	30	40	JIEB	
COCc1cc(C)nc(SCC(=O)Nc2ccc(I)cc2C)c1C#N	409181969	HFJVTDZBCRGMFX-UHFFFAOYSA-N	467.332	4.052	30	40	JIEB	
C#CCOc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC	409282543	OVMJNRRCJHYPGE-UHFFFAOYSA-N	484.350	4.194	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O	409330403	ADQMQRFKDAJDCG-UHFFFAOYSA-N	478.730	4.111	30	40	JIEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)nc1-c1ccccc1	3187518	SLANHEWPDVOYJV-UHFFFAOYSA-N	479.587	4.189	30	40	JIEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2)C1	8427245	GVNXAEHPPKWOEV-HIQXPHMNSA-N	468.514	4.034	30	40	JIEB	
C=CCc1c(OCC(=O)NCc2cccnc2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8792506	RUVKZCUFLTUCDY-UHFFFAOYSA-N	474.520	4.411	30	40	JIEB	biogenic
CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C	8833050	PHTIKWXERBZTJR-UHFFFAOYSA-N	496.408	4.311	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(N3CCOCC3)cc2)c1	9129278	WJADUSSSFLWDHH-UHFFFAOYSA-N	472.570	4.378	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)s1	9541724	BUYBRCKGSKNPEL-NSPYISDASA-N	451.479	4.092	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2Cc2ccccc2)c1	12758375	CMPDIQJWTKAEPX-UHFFFAOYSA-N	455.609	4.030	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccs1	20390073	KASKFUWBFLTIPN-HSZRJFAPSA-N	462.571	4.467	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294293	TWIZTOUVGOAWQD-KXCNXCNDSA-N	499.567	4.283	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408816827	UQPWASRERZQYBA-PDGQHHTCSA-N	473.348	4.370	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OCc1ccccc1	408841424	KBTPQUSULAAKTH-ZMOGYAJESA-N	493.354	4.488	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(Cl)c1	409295252	QIWGTOSTIWHOSN-LBPRGKRZSA-N	492.757	4.197	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c([N+](=O)[O-])c1	1531310125	RLLRUYYIWZBRAL-ZGUVFNMESA-N	484.310	4.365	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(CC)cc2c1=O	2633803	CXDCQBCRUPGFJE-CYBMUJFWSA-N	456.593	4.284	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9275779	ICFLVRRRELVPLO-MOBKVPTQSA-N	463.490	4.105	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)ccc1C	9630939	LCCXBOCOGYLKII-UHFFFAOYSA-N	485.631	4.273	30	40	JIEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])ccc1O	12529187	TTZYOTXPAOQJNY-WSDLNYQXSA-N	476.898	4.209	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccccc2)cc1OC	13575579	VFNYNPCHDYTYEW-HSZRJFAPSA-N	456.502	4.120	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634934	NCINXEBBBXZWJH-YQBFYPLFSA-N	454.923	4.006	30	40	JIEB	
O=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl	73410907	FKYJZNQRMGYNOF-UHFFFAOYSA-N	455.940	4.124	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1	102513348	GWMCQGWWBZHCCM-NHFXJNLRSA-N	457.368	4.213	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(Cl)cc2)s1	102571547	QCTPWGBCUSQMQS-LDQGIYSBSA-N	467.934	4.450	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102733646	SOUOIDDSMLMXSA-NHFXJNLRSA-N	454.866	4.280	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1	102931240	YYYJDWFBTIWYGN-ZHHPLPSFSA-N	482.533	4.396	30	40	JIEB	
Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(/C#N)C(=O)C(C)(C)C	105754701	XTUDWHNEMNFINY-CWOPWNPZSA-N	481.415	4.088	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1	226088837	BLLNSMUBDQZOIA-HNNXBMFYSA-N	452.363	4.099	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702725	PNBDYFUSOPGEPH-RLMNYEENSA-N	463.530	4.266	30	40	JIEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Br)o1)[C@H]1C=C[C@H]2C12CC2	408977708	XFEXMJRIILJBCM-YCJKFAHKSA-N	482.290	4.148	30	40	JIEB	
CCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1	409154505	KEWAIZMHHUXOKB-HNEFAFEWSA-N	465.575	4.182	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OCC	409327863	XIEQWOHVIZOACA-OAHLLOKOSA-N	486.366	4.324	30	40	JIEB	
CCOC(=O)Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	409403579	MUMSNJFVCKYVMX-UHFFFAOYSA-N	450.498	4.464	30	40	JIEB	
N#Cc1ccccc1COc1cccc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c1	557715087	BACMBPHEIDRTOC-DEOSSOPVSA-N	466.501	4.145	30	40	JIEB	
CCOC1(OCC)[C@H](c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC	721485	LMDMAXWEFXJLEY-DHIUTWEWSA-N	473.591	4.059	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)nc1C	1481269	HWVKQBHHIVCJPP-QGZVFWFLSA-N	470.453	4.299	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	4789007	XVPRMBMIFSKYIR-PPYUERFYSA-N	497.588	4.280	30	40	JIEB	
CCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(Br)cc1	6544803	IXNNXXLOVHSXIA-HEHNFIMWSA-N	466.313	4.050	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1OC	8741044	WBBLAVGCIDQJQI-FQEVSTJZSA-N	454.866	4.437	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	8826676	RFJWHYIMVCMRNC-BRWUVLROSA-N	475.501	4.104	30	40	JIEB	
COc1cc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)cc(OC)c1OC	9011699	PGFFRAFPVAEHMN-UKWGHVSLSA-N	477.425	4.456	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	9427374	RYDWTUQPUGJGRD-JOCHJYFZSA-N	464.474	4.182	30	40	JIEB	
COc1ccc(-n2ncc3c(SCC(=O)Nc4sc5c(c4C#N)CCCC5)ncnc32)cc1	12643562	PYLMBBBEZJBTGP-UHFFFAOYSA-N	476.587	4.367	30	40	JIEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1	13676817	POELREZPFRUFGR-QGZVFWFLSA-N	466.390	4.240	30	40	JIEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccc(Cl)cc1	13692968	FFBWKEQHNLBMQD-KRWDZBQOSA-N	459.886	4.431	30	40	JIEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)ccc1OC	14399131	KNMFKMXOOFSWMX-UHFFFAOYSA-N	482.558	4.494	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20310541	JDSIJBYICUNEDR-XMMPIXPASA-N	482.577	4.028	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1	20327432	HXFJNRIQRZSJCE-CJAUYULYSA-N	478.589	4.329	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC	33834422	WEZMTGIXTGJHGJ-AZMJPYLMSA-N	485.577	4.049	30	40	JIEB	
O=C1O[C@H]([C@@H](C(=O)/C(O)=N/c2n[nH]c(=S)[nH]2)C(=O)c2ccc3ccccc3c2)c2ccccc21	73353185	VFDIEXPTWUSPAD-XLIONFOSSA-N	472.482	4.188	30	40	JIEB	
CCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O	101462288	HELXVUWBYOTLRN-UHFFFAOYSA-N	453.587	4.198	30	40	JIEB	
COCC/N=c1/scc(-c2cccc(Br)c2)n1/N=C/c1ccc2c(c1)OCO2	103372147	SFPDNNAOZXLKKD-ZCMVEBIOSA-N	460.353	4.137	30	40	JIEB	
O=C1NC(=Nc2ccccc2I)S/C1=C/c1cccc([N+](=O)[O-])c1	408749407	OEMKHXSWZVKBHE-NTEUORMPSA-N	451.245	4.091	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC	408808621	MSFQYVOJAVVUBB-GZTJUZNOSA-N	497.345	4.143	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1	409355579	CONOMCDBDSFLIK-UHFFFAOYSA-N	480.864	4.134	30	40	JIEB	
N#Cc1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2	939865	SUJJIPAAAXIJQC-OAQYLSRUSA-N	455.539	4.345	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc(F)c1	4767350	FRDQZEAIGHKVGA-AECOYVPUSA-N	463.505	4.182	30	40	JIEB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	8724146	MQTKJVPSZVCLLB-UHFFFAOYSA-N	468.966	4.419	30	40	JIEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)s3)S2)c1	8984520	QSMWFOOUNFLHOB-QHBIDGPYSA-N	450.973	4.141	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	8987836	XGYJTCIVNOPQES-QHCPKHFHSA-N	452.551	4.012	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(-c2cccc(F)c2)c1C	9204592	XKGMJNOQYJJNMG-UHFFFAOYSA-N	486.551	4.024	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1	9313128	RBRBTWICXYSCKU-IUKMQXEJSA-N	480.605	4.499	30	40	JIEB	
CCc1cc2oc(=O)cc(COC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)c2cc1Cl	9962009	DAJICIAUFDNJBF-DHRITJCHSA-N	457.866	4.222	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	14126830	DHUYQQVDIJCEAC-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(C)cc1	20310265	FJFALBHXWOBTAU-QHCPKHFHSA-N	452.551	4.019	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F	20328526	VYMDSLJKRYLBKI-XDHUDOTRSA-N	466.553	4.459	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33677023	YXKATJSVOSKVAZ-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1	58161834	KDZYTLGJCOWZBG-UHFFFAOYSA-N	458.949	4.275	30	40	JIEB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222767493	FYHRQKNPIYNKNE-UHFFFAOYSA-N	467.591	4.179	30	40	JIEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCN(CC)CC)CC[C@]4(C)[C@@H]3CC[C@@]21C	257173151	DVOZSEJSZPBEPC-WFYNCFNASA-N	483.697	4.144	30	40	JIEB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)c1	408777350	XYQKNVGDOLCDEQ-OVCLIPMQSA-N	488.725	4.288	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)cc1	409075601	SDXBOMCDIWLCQU-UHFFFAOYSA-N	495.572	4.310	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)OC	409280931	MOHFMQCNONGJTG-GFCCVEGCSA-N	492.757	4.197	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N	409314741	TUMKSDGTGZIBSK-ZDUSSCGKSA-N	484.310	4.365	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccc(Cl)cc3)n2)c(C#N)c1C	409386632	WABOOXRLOIKLPF-UHFFFAOYSA-N	491.982	4.186	30	40	JIEB	
CCOC(=O)COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1	1531169430	MDIJMSGIURGAGH-MXAYSNPKSA-N	486.366	4.281	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c2c(c1)OCO2	1531276696	SSNAMYBFAFZVLV-BCFXSHNWSA-N	458.312	4.292	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@H]1c1ccncc1	9424860	KJHUAQFWOCFDLI-XMMPIXPASA-N	458.514	4.194	30	40	JIEB	
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c2ccc(F)cc2n1	40073601	UNKGSITUYLXAOA-UHFFFAOYSA-N	454.527	4.185	30	40	JIEB	
Cc1cc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ccc1[N+](=O)[O-]	100507543	RZMDZDXXBKCTEB-WSDLNYQXSA-N	465.378	4.385	30	40	JIEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)c2ccccc2n(-c2ccccc2)c1=O	100643599	BZZMOWVGPVWBNH-ZVHZXABRSA-N	459.418	4.349	30	40	JIEB	
CCCCCCCCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC	100894666	SQKKMNFFXIKKDS-NKFKGCMQSA-N	491.613	4.474	30	40	JIEB	
Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1	101219158	VENFCMTVWUDBOB-JXDROGBKSA-N	479.583	4.217	30	40	JIEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	102737453	YOEWXFFGHVHBCK-LFVOPCPISA-N	457.939	4.119	30	40	JIEB	
COc1cc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O	104171577	VLALTFMFZNEFLK-CFRMEGHHSA-N	450.292	4.422	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)NC1=S	408901970	DBLVUFVXIXKJAV-OVCLIPMQSA-N	492.340	4.293	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1	408917331	RGATWRIHPUQAMC-XKZIYDEJSA-N	457.486	4.108	30	40	JIEB	
CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	408987157	DURIKHXHDHWCMR-JOCHJYFZSA-N	481.574	4.355	30	40	JIEB	
COc1ccc(/C=N/N2CCCC[C@@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1O	864937	FRQTYPBKWNTUID-XYCMHOAJSA-N	455.555	4.271	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1	2072153	CYFPYXHVXDQVEN-NIYFSFCBSA-N	495.547	4.394	30	40	JIEB	
CCOc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)cc1	2096404	ODJMWWMWGRLWQX-HXNSZQMUSA-N	478.552	4.286	30	40	JIEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCCOc3cccc(Br)c3)nnc12	3542518	QXSXXFXIJXVAFX-UHFFFAOYSA-N	457.353	4.164	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(C[C@@H]2CCCO2)c1C	9728663	LQROIDHYGYZSPR-JTHBVZDNSA-N	478.593	4.093	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12402202	FIWDLFWNEQASSY-XMMPIXPASA-N	474.479	4.315	30	40	JIEB	
COc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1	32984477	VOCSOEPUPSGIDG-UHFFFAOYSA-N	451.500	4.362	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1	35164133	QGNJTZUCVTUXDA-QHCPKHFHSA-N	487.468	4.499	30	40	JIEB	
Cc1c(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	100165618	CSPKREDQWPFCCC-SXGWCWSVSA-N	478.295	4.141	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102705327	KLZSJFRPTIXXSO-WOOAAIBNSA-N	452.850	4.049	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C	102882545	MRUVTOQHIYEOQF-SELCWUDQSA-N	466.515	4.464	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)cc1OCC	408817251	VJSSRCQRIDKGMG-WQRHYEAKSA-N	456.907	4.341	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OC	409298795	XTAWYQITKBHALX-UHFFFAOYSA-N	495.171	4.383	30	40	JIEB	
CN(CCOc1ccccc1)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1	585293024	CAMFIGRLRILBPT-UHFFFAOYSA-N	476.606	4.136	30	40	JIEB	
C[C@H](Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O	1531385730	UZSNUHMZNPDDOB-JUCPORTRSA-N	492.875	4.359	30	40	JIEB	
COc1ccccc1-n1c(NS(=O)(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21	2367029	NYFUXNBDXJPHRP-UHFFFAOYSA-N	473.489	4.394	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1	20133557	LFEJHEGYNLKGCI-QHCPKHFHSA-N	481.593	4.037	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br	33834351	HRXFYAMIXLHVJV-LWLIDHTLSA-N	476.367	4.015	30	40	JIEB	
C[C@@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)c1ccccc1	57063745	PNSMXAGDRUXSRB-RCZVLFRGSA-N	490.611	4.437	30	40	JIEB	
CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)NC4CC4)sc3c2)cc1[N+](=O)[O-]	100252103	QYKFMBSYMOYRQH-SSDVNMTOSA-N	455.565	4.392	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	102169050	ZBAFHWMRMFMXSQ-SBXHHDGASA-N	495.576	4.311	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102711924	CGBWVACPUMNQDT-YDJIHCHBSA-N	499.317	4.389	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1	102874249	LNEIELVDORISSX-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2F)c2ccccc12	225922780	ARVKZLJRXLDSMW-UHFFFAOYSA-N	456.539	4.380	30	40	JIEB	
C#CCOc1c(I)cc(CNc2cccc([N+](=O)[O-])c2)cc1OCC	408559189	USYRFWURUDVVPI-UHFFFAOYSA-N	452.248	4.222	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(I)cc1	408782889	KUXPHLUSKNJWRG-FSJBWODESA-N	469.282	4.329	30	40	JIEB	
C#CCOc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC	409096819	GRSQVQAMMJCTJY-NUGSKGIGSA-N	475.208	4.172	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OCC	409133295	PZFVAHFUOQHHIL-AQTBWJFISA-N	485.359	4.260	30	40	JIEB	
CCOC(=O)COc1cccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1	409305776	XICOESPIQDYACR-OAHLLOKOSA-N	486.366	4.497	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC	663274	SZFDMKRRTINRMJ-JOCHJYFZSA-N	456.495	4.066	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)nc1C	1481173	VCODQJJJDRLCLA-LJQANCHMSA-N	494.525	4.038	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	2190864	UQMVTHCNMGSTEE-WAIKUNEKSA-N	469.559	4.014	30	40	JIEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12	2252948	FIDQTTAZMYDDCN-MUFRIFMGSA-N	472.549	4.146	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NC(=O)c3ccco3)c2C#N)C1	2633612	XFGYRFJUHCKDQI-AWEZNQCLSA-N	463.515	4.385	30	40	JIEB	
COc1ccc(-c2oc(NC(=O)CSc3nncn3C)c(C#N)c2-c2ccc(OC)cc2)cc1	3293062	JBLCBTWLKVAQKG-UHFFFAOYSA-N	475.530	4.362	30	40	JIEB	
C=CCc1ccc(OCc2ccc(C(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OCC)o2)c(OC)c1	8432186	DXFMYBSSHKPWMI-UHFFFAOYSA-N	498.557	4.494	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Br)cc2)s1	8903357	VFGAEPMCASXWED-AWEZNQCLSA-N	462.350	4.453	30	40	JIEB	
COC(=O)COc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC	9197231	FHITUMSDOQNWSD-GZIVZEMBSA-N	476.154	4.440	30	40	JIEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c1	9403462	DTQWQEWEZCFKNS-XUQWWMNUSA-N	497.617	4.460	30	40	JIEB	
CCC(=O)C1=C(c2ccc(F)cc2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1	9712851	VSJZRLYVQZAYQW-UHFFFAOYSA-N	466.538	4.345	30	40	JIEB	
O=[N+]([O-])c1ccc(/N=C/c2cc(I)cc(I)c2O)cc1	12428968	MQPIEKIYEIBZKM-FRKPEAEDSA-N	494.026	4.260	30	40	JIEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)cc1	12500634	NTZIYLUOAWIBOW-MNIOXQSLSA-N	465.453	4.082	30	40	JIEB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2c(Cl)cccc2Cl)c(=O)n1Cc1ccc(C#N)cc1	12565687	CNEJXHCQLMEBKX-AENABKRRSA-N	471.409	4.361	30	40	JIEB	
N#Cc1cccc(Cn2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2=O)c1	12731337	SQMZXQPHLNFWDG-UHFFFAOYSA-N	469.566	4.159	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	20393312	RACCVRLPOKXESP-DEOSSOPVSA-N	482.577	4.108	30	40	JIEB	
Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(C(=O)c3cccc(Cl)c3)CC2)s1	21704558	JJZVKOZDFBOIJU-UHFFFAOYSA-N	455.971	4.213	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96101672	BERQMSCVAIODJO-DEOSSOPVSA-N	475.545	4.349	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100913119	PFPOMTGMYVPWIW-VWTGEQJNSA-N	495.420	4.147	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102368989	ZYEQYIXXOIKOTK-HOGKFDNTSA-N	459.458	4.403	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	102513940	FATJLXKRPCIAMG-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102555047	LCJNVUVVHDKLIC-MWCANZRFSA-N	469.541	4.093	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccco3)cc2)c1	102886130	JVAIAQYCPKPPIQ-SBXHHDGASA-N	460.530	4.150	30	40	JIEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1nc(-c2c(F)cccc2Cl)no1	218513976	VRGLCOQSCOCBNU-UHFFFAOYSA-N	467.913	4.365	30	40	JIEB	
N#Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1	226005485	AXHMVYHISRMKSZ-UHFFFAOYSA-N	498.402	4.193	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1	408752116	FXSMZSBYINVVHO-FYJGNVAPSA-N	456.436	4.025	30	40	JIEB	
Cc1cc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc(C)c1Br	408759533	GPKURRAYEPUQJU-SXGWCWSVSA-N	461.337	4.421	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccc(N2CCCCC2)cc1	408930132	SKWVHVCHCVNELM-BQDIORIJSA-N	464.591	4.165	30	40	JIEB	
COC(=O)c1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1	408986549	MXECCWNFQJVPMS-QTPRHWQCSA-N	472.501	4.149	30	40	JIEB	
C#CCOc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)cc1OC	409037425	CIGQLBYPCPFPJG-HCGXMYGOSA-N	498.136	4.026	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC(C)C)c1	409326294	JLQVRWIPFUTDEL-UHFFFAOYSA-N	486.366	4.324	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC	409335467	ODUFZPBMERMJQS-UHFFFAOYSA-N	468.351	4.404	30	40	JIEB	
COc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	409378066	NBBGYLANTNFWOS-UHFFFAOYSA-N	472.541	4.414	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4oc(=O)ccc4c3)C[C@H]1C)C2=O	524732110	XUXNARWXASCNDU-YDBLSZJJSA-N	481.888	4.382	30	40	JIEB	biogenic
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1	2487014	ALDVWZAPISSFQQ-JOCHJYFZSA-N	458.580	4.500	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)cc1OC	3361998	KZJCKIGORJIYDR-UHFFFAOYSA-N	478.555	4.067	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(F)cc1	4788149	DZNITCGRXNMZGH-ZFGLAFRWSA-N	455.526	4.315	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1	8737835	FQJURCPHASDUMU-JOCHJYFZSA-N	499.405	4.058	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1F	9186738	VXWWKYKCMBIQGA-AYWGPLOBSA-N	454.542	4.376	30	40	JIEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9243943	DFIJXXQPMFQKBC-CJJGVWJISA-N	492.616	4.038	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1	9380559	QKJWFCODHHCCQK-QFIPXVFZSA-N	460.442	4.395	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1	9437110	JWRWEFRDXJBYPD-CJJGVWJISA-N	485.584	4.424	30	40	JIEB	
COc1cc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc(OC)c1OC	12467883	FHXWVPYKQQEKBQ-JOCHJYFZSA-N	492.532	4.010	30	40	JIEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1	13140492	LNGCPQVDISZYLW-GSDHBNRESA-N	453.535	4.111	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1[C@H]1COc2ccccc2O1	14759146	MPTQCDVZLCZFQP-VQIMIIECSA-N	466.563	4.488	30	40	JIEB	
Cc1nc(Sc2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(O)c1	19902086	IVNVGNQPZGPMAB-HXUWFJFHSA-N	495.626	4.448	30	40	JIEB	
C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1	32937641	NXBPEAJEBZEZCM-SJORKVTESA-N	498.509	4.333	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1)NC1CC1	59483339	GOYJDTONGZVTEK-ZMOGYAJESA-N	497.602	4.162	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	102518044	CEJGNLQGKLZEPG-IUKMQXEJSA-N	462.590	4.262	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C	102705036	RWHMPDVXTQUGGY-SELCWUDQSA-N	482.514	4.165	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1Cl	260753589	ZTGNLSHSQVKWHD-KRWDZBQOSA-N	488.009	4.333	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(Br)c(Cl)c1	408532539	IIFQWJUBYOABQT-LBPRGKRZSA-N	499.546	4.467	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12	409304911	TYOFDRISTKALIF-UHFFFAOYSA-N	481.350	4.423	30	40	JIEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)cc1	1241024	XRLVHVNCPDYSSH-UEAMBXKFSA-N	459.955	4.415	30	40	JIEB	
C/N=C1\S[C@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1/N=C/c1ccc2ccccc2c1	3422321	NWORHVIQNJJCIC-FBWMYRSGSA-N	464.978	4.463	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	8996738	ZSGFGHQYVARSIF-XMMPIXPASA-N	482.577	4.021	30	40	JIEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	12409981	ZDPQOFSWVWFFKL-NSPYISDASA-N	454.508	4.136	30	40	JIEB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)cc1	13039911	RRHWEJNVNDILNW-UHFFFAOYSA-N	459.527	4.393	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@]23[C@@H]4[C@H]5[C@@H]6[C@@H]2[C@@H]2CC[C@@H]7[C@@H]2[C@@H]6[C@@](C)([C@@H]5[C@H]2CCC[C@H]24)[C@@]73O)cc1	104294979	NTDBTKBECTYHHJ-OVWXOXMMSA-N	466.643	4.262	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1	225606438	QJYGTEBMBBMXFN-ZDUSSCGKSA-N	481.452	4.306	30	40	JIEB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)C1CCCCC1	226080118	YLACXEBPMDBXBI-UHFFFAOYSA-N	455.580	4.032	30	40	JIEB	
Cc1cc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1I	408962177	QSUMNOUVFCSXDG-CFRMEGHHSA-N	487.341	4.164	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC	408965351	KNZLONDZPGFMDI-WOJGMQOQSA-N	460.939	4.491	30	40	JIEB	
COC(=O)COc1ccc(Br)cc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O	409202848	TYOFEOFONQVKRD-RMMZIZBISA-N	455.374	4.090	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)c([N+](=O)[O-])c3)cc12	409301921	BZNOCCHYXXUUPX-UHFFFAOYSA-N	456.414	4.314	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12	409347498	PZIDLXFJKDBBSR-UHFFFAOYSA-N	487.585	4.287	30	40	JIEB	
COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cccc([C@@H]3CCCN3CC#N)n2)n1	585293712	KRSQMKKICSVGND-FQEVSTJZSA-N	492.605	4.102	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)c([N+](=O)[O-])c1	1531285256	KSUIPMAQUOLIOM-FSJBWODESA-N	489.326	4.309	30	40	JIEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCc2ccccc2)cc1	2725837	ARVLCEOHIVJQSD-XMMPIXPASA-N	485.569	4.281	30	40	JIEB	
Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1NC(=O)c1ccco1	3346105	QSCGFVNQSQTXOI-UHFFFAOYSA-N	463.515	4.448	30	40	JIEB	aggregator
O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	8687838	ZTJBQTWNRNCXKV-NTUHNPAUSA-N	469.563	4.266	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	8743795	LDNXAZDXULEOME-YDJIHCHBSA-N	463.361	4.375	30	40	JIEB	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C(C)C	9988935	MRNFTEZTEDJWQE-DGSRBQDKSA-N	463.365	4.158	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(Cl)cc1Cl	13567153	IHKGYEPCDAKSHO-UHFFFAOYSA-N	451.335	4.269	30	40	JIEB	
C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC#Cc1ccccc1	14108884	XETLVWCHJHNCDJ-QGZVFWFLSA-N	459.596	4.441	30	40	JIEB	
COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O	15910709	YQBOAARBXAHYGD-UHFFFAOYSA-N	473.710	4.379	30	40	JIEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OCc1ccccc1C	33498006	NKBPULJANJYCEO-SFQCIDFKSA-N	475.954	4.022	30	40	JIEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccccc2CN2CCSCC2)CC1	62582383	MRZRWSFSQBVLBV-UHFFFAOYSA-N	477.590	4.210	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	101287564	ZRGABBRFIPGBPY-IUKMQXEJSA-N	478.589	4.412	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccccc2F)nc1C	102722411	MKIWQWFCUXOVFH-SELCWUDQSA-N	466.490	4.312	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O	408797638	GUMLYKJZHYIJIF-SFQUDFHCSA-N	455.308	4.297	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(Br)ccc2OCc2ccc3c(c2)OCO3)C(=O)N1C	408859665	YWZYXAKPCLDQSP-BHNJIMPVSA-N	461.337	4.289	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409361732	QTAAWUDVEXNZRP-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1	1012347	FCUKAMKLEDBXSC-QIEPSYMVSA-N	462.487	4.406	30	40	JIEB	
COc1ccc(/C(C)=N/NC(=N)S[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1	8397385	NSMCPOHRHCWXJV-PKOLSWDWSA-N	465.362	4.316	30	40	JIEB	
C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2	9533186	BBHYANRMPYYJHC-UHFFFAOYSA-N	481.647	4.374	30	40	JIEB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1C	12607552	MAZQIPCQSFDAHQ-NRFANRHFSA-N	461.587	4.021	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1	13120615	JQGKXPMQUIOQCM-UHFFFAOYSA-N	470.554	4.434	30	40	JIEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	20265676	XGYXYCAQNDFOJM-VWLOTQADSA-N	494.588	4.167	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1	20444056	ZUABYPJUEGZFPQ-RUZDIDTESA-N	472.541	4.111	30	40	JIEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c(OC)c1	28721929	BIELPHVQEYZNTG-XUQWWMNUSA-N	497.617	4.460	30	40	JIEB	
COc1cc(C)c(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC	408548587	JDMZYCRZYWWADM-IBORXNHRSA-N	453.564	4.083	30	40	JIEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC	408577367	ZBXJKHUNVSYUOD-QFIPXVFZSA-N	468.535	4.105	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)cc1	409353909	UNYFEGINJRPBGH-UHFFFAOYSA-N	465.893	4.234	30	40	JIEB	
N#Cc1c(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)sc2c1CCC2	1445187	MXCAOYVUZGSJPG-UHFFFAOYSA-N	494.436	4.298	30	40	JIEB	
Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)n1	8825820	PGOKZZMTWJGRPJ-GOSISDBHSA-N	464.547	4.317	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	9086245	PCGZKXBBNJBGTM-UWJYYQICSA-N	457.910	4.115	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1	9353867	SUORYFPCSOMTMF-XMMPIXPASA-N	472.497	4.445	30	40	JIEB	
CCOc1ccccc1-n1c(SCCC#N)nc2cc(S(=O)(=O)N(CC)CC)ccc21	12627530	NXIGQODKZCMZDC-UHFFFAOYSA-N	458.609	4.460	30	40	JIEB	
C=CCn1c(SCc2cc3c(cc2Br)OCCO3)nc2ccsc2c1=O	12639887	HYQVOTNPZDRUKO-UHFFFAOYSA-N	451.367	4.470	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1	13005041	YXXDFTNFMWFLSB-UHFFFAOYSA-N	489.641	4.462	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1	20327440	HXFJNRIQRZSJCE-IQGLISFBSA-N	478.589	4.329	30	40	JIEB	
C[C@H]1CCCN(C(=O)C2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)C1	32927228	WKJRIOSJXHPRNS-SFHVURJKSA-N	456.656	4.188	30	40	JIEB	
Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3-c3ccccc3C#N)CC2)c(C)s1	62582248	FGPGZXJQPGJDSQ-UHFFFAOYSA-N	465.600	4.050	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O	103993174	GKYHPGVQGAFTJM-WNQPQFFOSA-N	485.536	4.389	30	40	JIEB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222780584	MTAIXNCOHMUWSF-UHFFFAOYSA-N	487.581	4.319	30	40	JIEB	
C#CCOc1c(Cl)cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC	408820698	YEPFYWWNKVGHKF-OAQYLSRUSA-N	454.910	4.079	30	40	JIEB	
CC/N=C1/S/C(=C\c2cc(I)c(OCC)c(OC)c2)C(=O)N1CC	408930643	ZZXIDLHVBPDKFO-MJBRBLHISA-N	460.337	4.011	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCCC	409073349	YFCMRQQPAFMEEQ-XSFVSMFZSA-N	479.489	4.177	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC#N	1531255867	TUMKSDGTGZIBSK-ZGUVFNMESA-N	484.310	4.365	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2	2622777	NEXZPOCBNDAYHW-UHFFFAOYSA-N	458.471	4.249	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccs1	2762256	NVRSTTRJDNSJMN-OSPHWJPCSA-N	453.560	4.308	30	40	JIEB	
Cc1cc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1Cc1ccco1	8943591	SYWOZWZQTYGAJJ-UHFFFAOYSA-N	474.590	4.272	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)o1	9246404	LARJRFNQBGOLOJ-AVRWGWEMSA-N	451.519	4.148	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2cc(OC)ccc2OC)cc1	9271291	BFRCCJSYTDWMOJ-IUKMQXEJSA-N	496.604	4.256	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21	9462832	QEODSQBXJJSVHX-NLJXWPIHSA-N	474.557	4.370	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)ccc1OCc1ccc([N+](=O)[O-])cc1	12411611	WVKNGKBEFURGMZ-WONAPMNKSA-N	487.512	4.104	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1Cl	12491865	PILLLFYKWPTMGO-OAQYLSRUSA-N	460.962	4.026	30	40	JIEB	
COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F	15854081	IFESGTPTSCTNOP-VNDWYCCKSA-N	450.413	4.245	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	16975504	SRYXGZZMKOYZON-OAQYLSRUSA-N	482.945	4.079	30	40	JIEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1O	20744689	BGXFHCGYBMBBPC-YUNKPMOVSA-N	468.897	4.425	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)cc1	32505163	ZHPRZFDUJNOPDX-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634904	JWOPGXYVSQWCLB-VHNDIVKJSA-N	454.923	4.006	30	40	JIEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@@H]12	35363884	QAVKKTGTMMWWSF-WWJQYEKBSA-N	469.622	4.300	30	40	JIEB	
O=C1C(=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C(=O)c2ccccc21	59490089	CANMJIKHONRPKS-UHFFFAOYSA-N	497.507	4.108	30	40	JIEB	
CCCCCCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	95927187	MBBLCPRZIOOFRK-MNDPQUGUSA-N	486.663	4.011	30	40	JIEB	
CCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC	100871868	DVDAVVGXRZCZKD-TYSUYXETSA-N	483.677	4.433	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O	101650194	GRMGFQIZBADXDP-QQMHEVNUSA-N	479.343	4.190	30	40	JIEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(F)cc2)s1	102368828	PPCZYGOSPZZEOR-LFVOPCPISA-N	453.495	4.399	30	40	JIEB	
COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(OC)cc2OC)cc1	102622482	AVLAGYQFVAODRC-ZHHPLPSFSA-N	490.468	4.247	30	40	JIEB	
CN(C)[C@@H](CN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1	102696878	VSLFXYOABMMVER-DRIIDJKOSA-N	454.573	4.240	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)nc1C	102697313	DAAFSLBYPUFKGJ-GROYHEBESA-N	452.488	4.074	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C	102733619	IMCZPPSKZJDOJD-GHNGSUTGSA-N	466.515	4.464	30	40	JIEB	
C=CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408564997	GZUXYODRUQOVIU-BWKHYTDRSA-N	484.350	4.068	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1	409046986	LWBONQIBFUWBPN-NMAJKEABSA-N	451.320	4.169	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1	409342202	CTLDHARGWUUESL-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C(=O)O)cc1	1531249392	AUNKSTITHPEKSU-AFUMVMLFSA-N	479.334	4.483	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3	1514845	CLJXDAGWTUJEGZ-UHFFFAOYSA-N	454.573	4.269	30	40	JIEB	
CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[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	3882044	OZDRZGPTHDUNEK-PERUAMSESA-N	488.596	4.234	30	40	JIEB	biogenic
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1ccc(Br)cc1	6157687	LGYWQQPZEVMZSM-FOQCPVEISA-N	485.812	4.018	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	8740813	KSPVNYCBTMUVCF-LJQANCHMSA-N	469.837	4.336	30	40	JIEB	
COc1cc(/C=C/C(=O)OCc2cc(=O)oc3cc(Br)ccc23)ccc1OCC#N	9440736	BYXYYMBFEJYFTL-XVNBXDOJSA-N	470.275	4.223	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11859798	YXBJOBJJSUZFMX-CXDOZEDNSA-N	466.968	4.038	30	40	JIEB	
CCOC(=O)c1c(N)sc2c1CCC/C2=N\N=C1/CCCc2c1sc(N)c2C(=O)OCC	36621771	VYBKVKQDDNFCPJ-BKHCZYBLSA-N	474.608	4.193	30	40	JIEB	
CCOc1ccc(/N=C(/NC)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	100567294	SGGAHOJIBFPFDP-QGZVFWFLSA-N	462.369	4.120	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102930529	NXIPJRQQEIAJIA-NHFXJNLRSA-N	465.849	4.278	30	40	JIEB	
COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)O	409300647	XUQWOKBJCXNKIW-UHFFFAOYSA-N	469.453	4.164	30	40	JIEB	
COc1cc(/C=N\N2C(=O)CSC2=S)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1	409350752	SKXYXUFEENYOBK-ZBKNUEDVSA-N	496.364	4.139	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409406912	ROWLJCBIXMWGAP-KRWDZBQOSA-N	486.484	4.184	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4766917	VLIWKBAIGJRMMJ-OWSXEPHWSA-N	499.604	4.057	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(O)cc2)cc1OC	8715656	RBVQKSYIAZTWSD-QFIPXVFZSA-N	465.527	4.292	30	40	JIEB	
CCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222975	RVLFPEJHJAXSJD-JJKYIXSRSA-N	453.546	4.278	30	40	JIEB	
CCOc1ccc(CCN2C(=O)/C(=C\C(=O)OC)S/C2=N\c2ccc(F)cc2)cc1OCC	9850544	HUQGGLIJOZYUAZ-BYCOAOMCSA-N	472.538	4.486	30	40	JIEB	
CCCOc1c(Br)cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1OC	12812373	DQIXQZAODUUVEZ-UHFFFAOYSA-N	472.383	4.076	30	40	JIEB	
O=[N+]([O-])c1cc2c(cc1/C=N\Nc1nc(NCc3ccccc3)nc(Nc3ccccc3)n1)OCO2	14922957	SYUJECGAIUESKZ-WGARJPEWSA-N	484.476	4.310	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1	16741620	BJSYWEHGAQXCNM-OSPHWJPCSA-N	463.530	4.190	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(SC)cc2)cc1OC	18199078	YRVKTWPYTZMKLG-NYHFZMIOSA-N	463.563	4.015	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1	23935078	PXDLJMNVVBKJIT-FQEVSTJZSA-N	495.624	4.007	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32505968	BKAWHESQCWEWFD-FFHZKXIASA-N	464.653	4.437	30	40	JIEB	
O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1	33412074	WJMQRKLIQCLVBC-UAPGPWSHSA-N	489.594	4.176	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1	59566478	BZLKKQRCGSPWGB-AUXZNKLVSA-N	458.474	4.091	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC	102489960	BDGWHEONHSFJGH-GHNGSUTGSA-N	456.545	4.465	30	40	JIEB	
COc1ccc(OC)c(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1	102605795	UGTGARZZTHSRQP-ULJHMMPZSA-N	454.529	4.136	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC	408835768	YBGRCCYUHSKPIQ-ZROIWOOFSA-N	478.810	4.046	30	40	JIEB	
COc1cc(/C=N/c2cccc(Br)c2)cc(I)c1OCC(=O)O	408905318	XDFOCRXFDNWZMU-UFWORHAWSA-N	490.091	4.276	30	40	JIEB	
C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1I	408966323	ZSELDTXKXYBDOS-LDADJPATSA-N	490.322	4.203	30	40	JIEB	
CCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1	409301609	CSVAJBSSBHCXIA-UHFFFAOYSA-N	486.366	4.281	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1	409303094	LJFYVZJUVHGDJB-CQSZACIVSA-N	472.339	4.236	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409346178	LHUGTMTVUHBFJD-SFHVURJKSA-N	479.606	4.393	30	40	JIEB	
COc1ccc(OC)c(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1	3362015	ZYKXRZMYQTWJIT-UHFFFAOYSA-N	472.526	4.005	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21	8722578	TYYXWRDQXNTVAW-MDRWGITRSA-N	461.901	4.476	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	8791039	ZUVFLFLCXSNTLA-FJURLZJLSA-N	460.014	4.150	30	40	JIEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1	8834773	GOKDUVLIDKVODZ-PRWBYUBPSA-N	485.392	4.271	30	40	JIEB	
COc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1	8872719	WHOYGWFVSNRUSC-ZVHZXABRSA-N	472.465	4.427	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)oc2c1	9061216	YYEOHMAVKWFKES-UHFFFAOYSA-N	476.573	4.346	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc(Br)s2)n(C[C@@H]2CCCO2)c1C	9257188	KRDZJDYESGTILH-HNNXBMFYSA-N	465.417	4.050	30	40	JIEB	
CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1	9264548	KQWKRUZUUVMNIF-DCPLYQDGSA-N	496.608	4.123	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9461668	NFMWHKZCJHPRIZ-DEOSSOPVSA-N	472.497	4.030	30	40	JIEB	
Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1	9606727	RJJCQGOQYCDIRA-IBGZPJMESA-N	464.595	4.084	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)nnc1-c1ccncc1	9778371	MAUJVFZLPDQCGS-FQEVSTJZSA-N	477.590	4.143	30	40	JIEB	
CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)c(Cl)c1	9846385	SRFJPGWLNLJRBH-BXPXOOBPSA-N	452.319	4.282	30	40	JIEB	
C=C(C)CN(CC)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1CC(C)C	12764047	KQXJIAFHFPCIDD-UHFFFAOYSA-N	452.418	4.332	30	40	JIEB	
C[C@H]1CN(C(=O)c2ccc3c(c2)CCCC3)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	13096909	YSRLNGQWCDYREH-OQTLSSFXSA-N	457.621	4.081	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634327	SYSBEWDOANTACJ-VRVOZCJNSA-N	489.833	4.491	30	40	JIEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	98053680	HEECQFZUXBQFNO-KGENOOAVSA-N	455.452	4.140	30	40	JIEB	
C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2cc(Cl)ccc2O)[nH]1	408975633	BOFHVLRSPBWYTP-XHCMJAMOSA-N	455.925	4.360	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C	409364344	XKSVEXANFLRIII-UHFFFAOYSA-N	479.606	4.257	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(OC)c1	4762312	BGUJGTXHPFOPOP-CHVDNLQBSA-N	497.588	4.193	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1	8818055	QZXDAKRSCGINOB-XMMPIXPASA-N	474.605	4.470	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	9339583	VJNHCVZYZFOULA-IUKMQXEJSA-N	478.589	4.414	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@@H]2c1ccccc1	9356381	GEWSRJYOPMNDOY-HHHXNRCGSA-N	469.589	4.385	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9374813	BMISTHYTCVBAJW-SIBVEZHUSA-N	499.567	4.440	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	9374891	BWWXEHHVOQUYEV-QHCPKHFHSA-N	487.512	4.315	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O	9471245	GOXRRMAMRPIUHV-RUZDIDTESA-N	487.508	4.341	30	40	JIEB	
C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]	13159815	FJKQRNRPFVSZRA-UHFFFAOYSA-N	453.314	4.099	30	40	JIEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1	16043589	FOFHTRLIYOKSDQ-CIAFOILYSA-N	475.870	4.403	30	40	JIEB	
C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	27548481	KHYQNQSLEXOZQW-KDSDTBODSA-N	497.620	4.247	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1	32639402	AVEDSXRXYHYZSU-NQFLRTLVSA-N	474.913	4.274	30	40	JIEB	
CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@H]1c1ccc(Cl)s1	48235907	ABJRKILYCWXZEZ-FCHUYYIVSA-N	490.025	4.114	30	40	JIEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2	61997536	FQIIHRRVNVYASB-IRXCLELFSA-N	478.555	4.354	30	40	JIEB	biogenic
CCCCCCCCS(=O)(=O)C[C@@H]1CO[C@@H](CS(=O)(=O)CCCCCCCC)CO1	100241606	KPUDBQHPYHKHCV-SZPZYZBQSA-N	468.722	4.321	30	40	JIEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	101303380	FNLGVDNDQHFZIS-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)c1	102713013	AWWSDTPROZQXGS-NXLSWJSLSA-N	498.645	4.379	30	40	JIEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCn2ccnc2)c1	102865853	MZWIANJCJYBEII-ZHHPLPSFSA-N	457.486	4.150	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	138514760	RZROCUYZRCVMSS-YHJVDBJQSA-N	478.010	4.249	30	40	JIEB	
C#CC(C)(C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1	408905989	BVMCGGJPBQJRFZ-UHFFFAOYSA-N	458.889	4.082	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCCC	409065851	NVMNSUFBNMKQLD-XSFVSMFZSA-N	452.482	4.408	30	40	JIEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC	409149630	LPRPMAKKMWRDRG-GKDARSLGSA-N	452.510	4.320	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br	409235842	CLPWQUJYIZAJCR-GXDHUFHOSA-N	489.185	4.296	30	40	JIEB	
CCOC(=O)Cn1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409288469	AEOQDVUXQLTGEQ-UHFFFAOYSA-N	481.350	4.176	30	40	JIEB	
O=C(O)c1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)c1	409352436	ZXXPPCAFLYTLPR-UHFFFAOYSA-N	494.301	4.024	30	40	JIEB	
O=C(COc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1Br)N1CCOCC1	409383072	RDXGREDZXGERKZ-FOKLQQMPSA-N	455.711	4.230	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409402148	CZKVPCNIQYFYNV-LJQANCHMSA-N	484.556	4.342	30	40	JIEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1	9630907	BHJPJGBUVXMFTA-UHFFFAOYSA-N	497.001	4.467	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)c(OC)cc2OC)cc1	12389635	OGPGFLBFYTZVFQ-QKFKETGDSA-N	478.505	4.084	30	40	JIEB	
Cc1ccc(CNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)cc1	13073184	WDCVDMNPQSJEOQ-UHFFFAOYSA-N	454.555	4.251	30	40	JIEB	
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O	13095243	GXNGXOHQYFAALL-QHCPKHFHSA-N	470.982	4.338	30	40	JIEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	15837088	WTHPMRUPNWPKMT-CRICUBBOSA-N	469.541	4.250	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20192568	ADGPRYVLSLQWSZ-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Cl)c1OCC#N	59136300	ACBBWBULBKUDGS-UKTHLTGXSA-N	459.886	4.452	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2OC)cc1	78547227	IBWXHILVOZSEJQ-HSZRJFAPSA-N	453.535	4.487	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101317038	QQNGJEJVDYSSFK-KEVQAALVSA-N	493.050	4.145	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	102604457	LMUUSAYYUAWVSM-QJGVGSKSSA-N	463.471	4.001	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102798807	KSHIMKUYJVQXSS-GHNGSUTGSA-N	493.497	4.081	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1	102876240	CNONGDKJLFDDEA-PNHZJWGWSA-N	473.481	4.012	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1	102888749	JDWOJBJEJAXNBH-IUKMQXEJSA-N	494.588	4.010	30	40	JIEB	
O=C(O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCCc3ccccc3)C2=O)cc1	105676194	HTDKHLIONQHXHM-QFIPXVFZSA-N	473.554	4.270	30	40	JIEB	
N#Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F	408563024	HRAKMZDNNLXDKW-SFHVURJKSA-N	489.347	4.095	30	40	JIEB	
COC(=O)COc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl	408795145	KHWGSPFJGCHNMR-IBGZPJMESA-N	488.323	4.287	30	40	JIEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	408833323	JGNPJXYAMUCAAN-QFVBLGFASA-N	495.000	4.017	30	40	JIEB	
C/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1C	408930638	ZXHVNIRZOCVFBC-FYSQBISVSA-N	463.918	4.037	30	40	JIEB	
CC[C@@H](C)Oc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409086206	GKWOGIYFVZEXAG-JZOCJUILSA-N	470.267	4.226	30	40	JIEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O	409292796	VQBXMMZSYYIDFK-UHFFFAOYSA-N	481.144	4.216	30	40	JIEB	
C=CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409298814	XXAHBWOLXUJWLY-UHFFFAOYSA-N	472.339	4.186	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1	409318666	WUWVUDYBUSELPE-UHFFFAOYSA-N	465.691	4.261	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409330157	JQJDREFNUOYPFG-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1	8743320	PSBPJMXSKVPMRP-SFYCHCKNSA-N	492.532	4.140	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC	9175908	DRLLSXDJHFBGBE-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	9404148	MZCTWXWTCXBHBM-MRXNPFEDSA-N	455.605	4.360	30	40	JIEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	15162855	RVJLNHDWNQZOOR-VWJPBJHUSA-N	469.998	4.385	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1OC	20149908	VLEKFECJWDNUJW-HXUWFJFHSA-N	457.596	4.079	30	40	JIEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2C)C(=O)C(=O)N1CCCN(C)C	102929521	MKGIXFJEDCAUIE-NPJIAGGLSA-N	480.605	4.412	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cccc(Br)c1	408591924	WLWAFYFDUBTJRV-KEWMMQSOSA-N	452.352	4.388	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	408929988	QNKKJNXZPBXEHN-MJCMWSLQSA-N	477.945	4.427	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1	409300974	BQFIUZAGWLVQRY-CYBMUJFWSA-N	458.312	4.018	30	40	JIEB	
C#CCOc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531195428	FYCDMOIDNUNGCX-YSMPRRRNSA-N	481.394	4.417	30	40	JIEB	
Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccncc1	2623563	AXXNEYZGZIFSAH-JOCHJYFZSA-N	454.987	4.438	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnnn2-c2cccc(C(F)(F)F)c2)sc2c1CCCC2	9190518	ZCNQGJODEQKHPK-UHFFFAOYSA-N	464.498	4.224	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)nnc1-c1ccccc1	9191285	YRBZWDRCATXGJO-UHFFFAOYSA-N	464.576	4.430	30	40	JIEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H]1c1ccncc1	9424861	KJHUAQFWOCFDLI-DEOSSOPVSA-N	458.514	4.194	30	40	JIEB	
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)Nc3ccccc3C#N)[C@H]2c2cccs2)cc1	9602111	GKNIBNZBMPFVLZ-CYFREDJKSA-N	459.527	4.204	30	40	JIEB	
COc1ccc(-c2nc(C)c(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)s2)cc1	12882136	DJLVXGOERGTYGQ-OAQYLSRUSA-N	450.539	4.289	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20228909	XGCZYZZRVAMNJF-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
C[C@H]1CCc2nc3ccccc3c(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2C1	35973900	ROABIRJQXALHMG-INIZCTEOSA-N	462.575	4.083	30	40	JIEB	
CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)cc(OC)c3O)cc2)CC1	100025116	NCNLEBFAIOADJT-BUVRLJJBSA-N	460.372	4.363	30	40	JIEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1	100951292	BPYCPIJCFXIPSM-GOSISDBHSA-N	469.563	4.009	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1	226065196	FBRJHPSETQTXDY-UHFFFAOYSA-N	471.941	4.375	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)C(C)=C2C(=O)OC)cc1OC	409023949	ODWXUGCIOQAQOW-QNGOZBTKSA-N	477.513	4.314	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)c1ccc(OC)cc1	409352659	YGAKQKLNMIBXOR-UHFFFAOYSA-N	456.955	4.031	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	4638405	HGSLOEDUNASESU-GPUOULLFSA-N	489.568	4.409	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1OC(C)C	4765602	JBZKLCPZIBYALY-CUHUQNRHSA-N	499.604	4.055	30	40	JIEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1	8739900	MFWKRSQQJWKSMI-SKNMYQCBSA-N	483.359	4.265	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	9045297	MRAXKQQMSFMHHZ-XMMPIXPASA-N	466.578	4.403	30	40	JIEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1OC	9061049	MKJSAAPWWISSIV-LJUMEUDFSA-N	485.548	4.097	30	40	JIEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1	9347763	CGVNFPIHFGOANH-XKZIYDEJSA-N	498.509	4.105	30	40	JIEB	
N#CCn1c(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)nc2ccccc2c1=O	9532245	DFEJALMPZJTXEH-SFHVURJKSA-N	492.992	4.303	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	15920302	JYEMTKHQNHDTQO-XMMPIXPASA-N	493.512	4.222	30	40	JIEB	
Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	17996018	XAPAAZNVXIAPKF-NRFANRHFSA-N	465.550	4.398	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)o1	101069866	LVOSGUFRDGKAEC-WOOAAIBNSA-N	453.292	4.367	30	40	JIEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)cc2)c1	102711373	OPYYWZDICROHHR-CJJGVWJISA-N	486.568	4.263	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)s1	222559713	JWYHGXSVXXCCSN-UHFFFAOYSA-N	499.014	4.443	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC#N)c(OC)c1	408799288	YRXVLNXWMMDFCS-IBGZPJMESA-N	495.329	4.101	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC)c(OC)c1	409303118	LNXZSZGSQDVQSE-UHFFFAOYSA-N	474.355	4.410	30	40	JIEB	
C[C@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1)C(=O)O	1531115203	TXYGQBDUORSTGB-RTNLCPHNSA-N	472.339	4.191	30	40	JIEB	
CSCC[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O	1814078	HCHGMYGLSQCNPW-GOSISDBHSA-N	453.589	4.245	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CC1CCCCC1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F	2199607	KLAVTWIEWAMEKD-JOCHJYFZSA-N	452.473	4.376	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cccc(S(=O)(=O)N(C)C)c1	2624684	LIVSQQVMFYGALH-UHFFFAOYSA-N	472.636	4.148	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)c2C#N)c(C(=O)OCC)c1C	6173627	KKSSPDUUFAUVQT-UHFFFAOYSA-N	461.565	4.024	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(I)cc3)c2C#N)C1	9562760	WSCTVJSMDBMYAH-LLVKDONJSA-N	480.327	4.145	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	9994443	PYIGBRQIEKOGOB-DEOSSOPVSA-N	496.991	4.124	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccco2)nc1C	13552911	NYPLXJXTRHACQP-QGZVFWFLSA-N	452.488	4.313	30	40	JIEB	
O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccc(SC(F)F)cc2)ccc1N1CCOCC1	14359808	CLQHOCCWXVPQGE-WSDLNYQXSA-N	467.523	4.067	30	40	JIEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(-c3ccccc3)c2CO1	19204553	HGCKKDDHHYOWBM-UHFFFAOYSA-N	497.555	4.342	30	40	JIEB	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1	20058954	LMICTRKQIUOENK-CRICUBBOSA-N	469.497	4.404	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1	20231420	FPKUTBVPALYRJH-XMMPIXPASA-N	466.578	4.404	30	40	JIEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1	69978773	RGDZHRHWLDPFNQ-PKTZIBPZSA-N	493.523	4.267	30	40	JIEB	
C[C@@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c(C#N)c2C1	100632606	KYAPQDAXDZQHOT-CCIFJCQYSA-N	457.555	4.308	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1	170412034	FQAPNCGQVBFKLJ-HSZRJFAPSA-N	469.534	4.106	30	40	JIEB	
O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br	408748393	CWQZKKBTRJOUDQ-OVCLIPMQSA-N	467.728	4.458	30	40	JIEB	
N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1	409022507	QWAVNFRUKCGTHX-WOJGMQOQSA-N	462.259	4.247	30	40	JIEB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1C#N	409231105	BPUBGQOMESDVBB-VCHYOVAHSA-N	470.323	4.211	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(OC)c1OC	409353023	XWCXJXHOYJPQPE-GRSHGNNSSA-N	474.485	4.386	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)OC	1531311682	BAOHDNDKMQIXIS-ASWQUVMUSA-N	486.366	4.495	30	40	JIEB	
N#CCCN(C(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccccc1	3290906	UNAREPHYECIDBF-UHFFFAOYSA-N	480.553	4.072	30	40	JIEB	
Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1	8635334	AXHDMVCDKLPOCH-WWNPGLIZSA-N	456.619	4.123	30	40	JIEB	biogenic,in-vitro
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	9019483	URXZPKASVXTEHG-DENIHFKCSA-N	458.562	4.274	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c(OC)c1	16750539	MHQHWLIPIJNGML-PUAOIOHZSA-N	486.524	4.201	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1	20219320	PLGDQGXYPXCDPI-DEOSSOPVSA-N	478.589	4.285	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101317045	QQNGJEJVDYSSFK-ICAWXIASSA-N	493.050	4.145	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)c1ccccc1	101317460	WRJXDSQACVHMEK-LPIXQNDASA-N	478.595	4.181	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)nc1C	102799392	LACNZNFNKUSHCU-WOOAAIBNSA-N	478.526	4.263	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC	408571063	NEZNJSRYSIBVBD-JOCHJYFZSA-N	452.536	4.323	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC	409164275	FXYSECZAJJNWCU-SRZZPIQSSA-N	482.514	4.054	30	40	JIEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409281488	MNVROWQMJUSYQG-OAHLLOKOSA-N	494.504	4.095	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1	409339373	HWTFGBZCKINZJJ-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC	409374311	MDFGEXWQOANYAI-BKUYFWCQSA-N	464.543	4.307	30	40	JIEB	
N#Cc1cccc(COc2cccc([C@H]3NC(=N)Nc4nc5cc6c(cc5n43)OCCCO6)c2)c1	603938029	MUQZDXKLDHSXAX-DEOSSOPVSA-N	466.501	4.145	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@H]1COc2ccccc2O1	3410271	KZVGHGKHLSFESA-GOSISDBHSA-N	479.587	4.129	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1	9272834	YCYYIZXSASUYGA-HSZRJFAPSA-N	453.535	4.350	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1	9585200	WZRYWAGYFDDSJN-UHFFFAOYSA-N	450.560	4.049	30	40	JIEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC	12408716	ROYAQOKIEQYAGS-ZMZPIMSZSA-N	454.508	4.136	30	40	JIEB	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1	15230923	YZTXCHZHZGPICE-HZHRSRAPSA-N	455.609	4.107	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(OC)c1OC	20134485	VLLKCKBIDYOCFA-HSZRJFAPSA-N	482.577	4.023	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1	20233278	HDAOZRHUHXRODZ-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1	20327293	RQAVDMOYMXSNOP-BCHFMIIMSA-N	490.600	4.495	30	40	JIEB	
C=CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1)c1nc2c(s1)CCCC2	22692585	AKQKOUVKJBUDES-MRXNPFEDSA-N	465.666	4.012	30	40	JIEB	
CN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C(=O)N(C)C1=S	59139453	SAEZAAQNIOABHT-UHFFFAOYSA-N	460.342	4.043	30	40	JIEB	
N#CCc1ccc(OCc2ccccc2NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1	59799254	BPNICNRMGYOWQI-UHFFFAOYSA-N	454.446	4.073	30	40	JIEB	
C[C@@H](CC#N)Sc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C	65453272	OZOCPYLQAXDXIZ-SSOJOUAXSA-N	462.575	4.408	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(S(N)(=O)=O)ccc21	100874831	DMCKFGRZVMJAHT-BZZOAKBMSA-N	465.556	4.070	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102868029	BUSLIQYMLWBBDT-SBXHHDGASA-N	483.561	4.284	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1	104107544	WJSFZOLFFTUEAW-MRJHHRETSA-N	487.394	4.221	30	40	JIEB	
C[C@H]1CN(C(=O)CCCSc2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083699	MRPCFLORBJPFEM-ANZZGNCFSA-N	477.677	4.461	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC	409066839	CTPOWEAOGJZBNQ-QGOAFFKASA-N	464.905	4.064	30	40	JIEB	
COC(=O)COc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409210920	MFNMHJQBMGEHJO-SOLLGJRRSA-N	485.400	4.099	30	40	JIEB	
Cc1ccnc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1	409293005	WFODRMMXAQGKRJ-UHFFFAOYSA-N	450.340	4.461	30	40	JIEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(OC)c(OC)cc3Br)C2=O)s1	409336403	OEQFZUFKKXRYFW-HQKXLMHDSA-N	454.371	4.298	30	40	JIEB	
COc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531099678	NPJHGHIYIMTKRL-JJFYIABZSA-N	459.300	4.256	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C=C(NNS(=O)(=O)c3c(Cl)cc(C)cc3Cl)C2)cc1	849602	DALFQLYDUARRPS-CQSZACIVSA-N	455.363	4.124	30	40	JIEB	
COc1cc(/N=C(\O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1	905559	DGHNJYFIBSFUOC-UHFFFAOYSA-N	464.503	4.168	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC	1460864	PDILVYXZBCURLS-XFEVJDRUSA-N	467.562	4.184	30	40	JIEB	
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1	2256118	WXGNJEYZMCOUIM-FDAWAROLSA-N	477.572	4.087	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1	9241474	PACKYRFGNHNJTB-IUKMQXEJSA-N	492.616	4.137	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1	9244070	KHGNXCNZVHCQLR-DEOSSOPVSA-N	486.524	4.442	30	40	JIEB	
CCCOc1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(OCCC)c1	12311373	MFIDIRUVACTQNC-LFVJCYFKSA-N	492.667	4.143	30	40	JIEB	
O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13039477	SLZSSYOULQNLKX-UHFFFAOYSA-N	476.769	4.135	30	40	JIEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O	15013584	UBOISTVVBBSOED-CAOOACKPSA-N	473.304	4.021	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1	20219763	DGVSZQLBJGPVSV-NRFANRHFSA-N	485.378	4.154	30	40	JIEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)c1ccccc1	32504242	JBGMSSDQHBZTAX-LYZDYTFKSA-N	464.568	4.394	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	35239461	JWAITRIPKWQICF-CCMJGWDWSA-N	496.387	4.186	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21	68713147	BYPGYNJJVQKNOZ-QQOLHMHLSA-N	461.901	4.476	30	40	JIEB	
COc1ccc(N/N=C(C(C)=O)\C(C)=N/CC/N=C(C)/C(=N\Nc2ccc(OC)cc2)C(C)=O)cc1	97968519	QTXMQJIERMRYQX-XIZLJTHPSA-N	492.580	4.040	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	97969674	MLHWEDROLQNCJC-XMMPIXPASA-N	475.545	4.349	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1	100616561	UDCHFJMGKIWKGD-XDHUDOTRSA-N	483.586	4.404	30	40	JIEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	100970629	ILNPVINQNPYHJZ-HVXMNXMMSA-N	492.387	4.348	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	102497966	JLUSYKWFKIYWOP-NPJIAGGLSA-N	496.604	4.262	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2	3531443	LHLZVEMHIJGFCN-UHFFFAOYSA-N	470.507	4.119	30	40	JIEB	
C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)NC1(C#N)CCCCC1	9509357	GOWCRJUEQSHXNM-OAHLLOKOSA-N	468.529	4.487	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12296263	MQOLTHRQNSEHNK-JAMSSDOGSA-N	496.648	4.453	30	40	JIEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(OC(F)F)cc2)=C(C(C)=O)S3)cc1	16689670	IFPWMPCQIVZAOD-UHFFFAOYSA-N	472.473	4.103	30	40	JIEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)=C(O)C(=O)N1Cc1ccncc1	16750524	VFZPAWDUOPCYNS-GYCJOSAFSA-N	456.498	4.192	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OC	19810249	AEUBFRANBSBNHL-UHFFFAOYSA-N	493.341	4.400	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1	20233791	LNCVKQRFGRBKNB-UHFFFAOYSA-N	484.375	4.349	30	40	JIEB	
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)Nc1ccc(Br)cc1	23995266	NJLQXRVSBIKIKA-UHFFFAOYSA-N	482.363	4.281	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1	26770586	LEIGDPIPHQNELY-FQEVSTJZSA-N	479.335	4.043	30	40	JIEB	
C/N=C1\S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N1C	100248844	QUUFTHXSMCWHPJ-SOPDTMHMSA-N	461.337	4.258	30	40	JIEB	
CC(=O)C1=C(NC(=O)c2ccc(C(=O)NC3=C(C(C)=O)[C@@H]4[C@@H](C3)C4(C)C)cc2)C[C@H]2[C@H]1C2(C)C	101006228	JENCSNWZIBSBHC-ZJYDQZTPSA-N	460.574	4.184	30	40	JIEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1	102492100	HMMAVWMBNIKIHR-YDJIHCHBSA-N	495.790	4.401	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	104194055	FQGDIQBCMSRCPN-HOGKFDNTSA-N	468.506	4.006	30	40	JIEB	
CCN(CC)CCNC(=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	118922106	UJVCRILIBAXCML-AARDXFMPSA-N	459.675	4.141	30	40	JIEB	
CCN(CC)CCNC(=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	257173656	UJVCRILIBAXCML-BOZCEXDKSA-N	459.675	4.141	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)ccc2O)C1=O	409052276	JBIJFKNZPAROLC-WJDWOHSUSA-N	474.332	4.016	30	40	JIEB	
C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409361029	OPIMIVQIUMKMJF-UHFFFAOYSA-N	454.577	4.327	30	40	JIEB	
CCOc1cc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)ccc1O	2398409	DEEGILZYUAROIT-DHRITJCHSA-N	493.570	4.048	30	40	JIEB	
N#CCCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cccc2nsnc12	3211310	LHUKGSBPPPALAT-UHFFFAOYSA-N	450.545	4.379	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Br)cc1	3347948	BWIHLIQPVXILFP-ZDUSSCGKSA-N	486.395	4.112	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	3630989	CDBMGSBFEUPBSF-KAWXRDEMSA-N	452.334	4.170	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccs2)nc1C	8895393	WLPZLYAIUZXBOU-INIZCTEOSA-N	470.528	4.091	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccc(OC)cc3)=C(C(=O)OCC)C2=O)cc1	9295788	DUMBUYULPYNHMP-ZHZULCJRSA-N	483.542	4.181	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccc(Cl)cc1	9714284	HZNBXZUCIIRRRP-UHFFFAOYSA-N	454.899	4.295	30	40	JIEB	
COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)c(OC)c1OC	18196523	ABRXFCYMKFTGLJ-GTNSWQLSSA-N	453.520	4.161	30	40	JIEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20229996	BJBLHRJTEQJXLW-NRFANRHFSA-N	487.394	4.376	30	40	JIEB	
COc1ccc(CCNC(=O)CO/N=C(\C)c2cccc(NC(=O)c3ccccc3)c2)cc1OC	36395633	HUWVUACTMZIJIN-NDZAJKAJSA-N	475.545	4.056	30	40	JIEB	
CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O	97954186	PGDPNHCTDOPHRS-IBGZPJMESA-N	467.614	4.444	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102368854	FNDNDGNNWIOOQO-MOBKVPTQSA-N	459.458	4.403	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102368857	FNDNDGNNWIOOQO-HOGKFDNTSA-N	459.458	4.403	30	40	JIEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1	223288697	FNIZEZCKFQYTSW-AREMUKBSSA-N	458.558	4.016	30	40	JIEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O	254521308	AZOORBVFOWUOJL-XTSGUXACSA-N	479.602	4.315	30	40	JIEB	
CCOc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OCC)c1	8721785	YWHFOOLKHUDDBR-LGUFXXKBSA-N	467.618	4.120	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9065610	UIVTYJYYLDQTDV-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1	11461318	VRBQFXYOLUCBII-UHFFFAOYSA-N	459.527	4.207	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ncc(Cl)n2C)c1	16250947	BNNWGVBOVGOBAE-UHFFFAOYSA-N	480.373	4.465	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634935	NCINXEBBBXZWJH-RNEAELQVSA-N	454.923	4.006	30	40	JIEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1	101058674	PVSQUFWFIVLHID-XLNRJJMWSA-N	470.776	4.168	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1	102169363	XCCWGFSQRPTHEJ-NXLSWJSLSA-N	457.530	4.442	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl	102433733	MIVDGCWGQPLCGJ-WOOAAIBNSA-N	450.318	4.379	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	102572973	HVQHCBMKMLWBBL-NHFXJNLRSA-N	457.368	4.213	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1	102711520	SVYJRZNGHNFENZ-NXLSWJSLSA-N	458.514	4.037	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1	102880496	YAGBYYOWOYSTDE-YDJIHCHBSA-N	457.914	4.012	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1	408906391	BGISDAIQGKFWQE-KRYARFEHSA-N	468.531	4.039	30	40	JIEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1F	409340792	BFCYJMCWQJSOTM-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O	1081801684	LBMBUCGAXHUJNE-QMFLXTPQSA-N	486.476	4.304	30	40	JIEB	
C[C@@H]1CCc2nc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c(C#N)cc2C1	688322	WMHXPURTMZRIJN-XIKOKIGWSA-N	456.365	4.265	30	40	JIEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C(C)C)cc1)C(C(=O)OC)=C(C)N=2	2186286	OCUBHFZSLMSQSR-QKSFETHESA-N	488.609	4.096	30	40	JIEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1	2618921	RMJGTYBPCMJZJB-OAQYLSRUSA-N	474.512	4.495	30	40	JIEB	
CCOc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1	3255342	XLABONYJHSRDSY-MTOSODPESA-N	498.551	4.017	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	6090197	MHQKNPDPJAFNGT-QHCPKHFHSA-N	462.477	4.407	30	40	JIEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1	8916706	MALSKSWBRPBRLB-GFCCVEGCSA-N	479.027	4.119	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	9424852	JUEXCJQUVBSBHS-JOCHJYFZSA-N	462.889	4.285	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	19727569	FONXOOKAIPWHAR-RIYHHTFRSA-N	455.551	4.040	30	40	JIEB	
CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)CC2)cc1	21124684	JBDGDPBMWKZLOR-UHFFFAOYSA-N	456.521	4.474	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nnc1-c1ccc(Cl)cc1	23043524	SJFWLSADPAVLRQ-OAQYLSRUSA-N	468.026	4.267	30	40	JIEB	
C=CCN1c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2-c2ccccc2S1(=O)=O	33271903	MFUVEQVZDAHQNY-UHFFFAOYSA-N	450.516	4.318	30	40	JIEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1	102861167	NNUOVDOYJUQADF-VAGBDARLSA-N	465.546	4.257	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1	408884932	WAWOELUAGGZZCY-WQRHYEAKSA-N	460.433	4.392	30	40	JIEB	
C=CCc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(OC)c1O	408929917	PQLFOMFWFDSABL-QRPQPOARSA-N	465.575	4.200	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)OCC)c1	409321112	RQXYPXXTDFPGOE-OAHLLOKOSA-N	486.366	4.324	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OCC)OCO2	409336437	SLRUNUWABYOKID-UHFFFAOYSA-N	458.312	4.121	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O	1534691126	ZNXSTWCIWIXLEK-JIUITGQISA-N	456.579	4.055	30	40	JIEB	
CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCC#N)c3ccccc3)C2=O)cc1	8765613	RKAQBTCHAIVVND-HKWRFOASSA-N	451.573	4.233	30	40	JIEB	
Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(C(=O)O)cc3)c([N+](=O)[O-])c2)c(C)c1	9716594	PNASEOWTQKADAQ-YDZHTSKRSA-N	468.491	4.157	30	40	JIEB	
COc1cccc(-c2nnc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n2Cc2ccco2)c1	13164147	VTURAEHSQNFROL-QGZVFWFLSA-N	465.579	4.418	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	20324092	VYYBLDMMVKCNMW-QHCPKHFHSA-N	484.980	4.421	30	40	JIEB	
C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1cccc(OCc2ccccc2)c1	30295697	LMLYNAKGQNIBCW-USHMODERSA-N	481.560	4.477	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1	34780482	HXNYHPVRLQYBSJ-HUVFLSCGSA-N	459.542	4.401	30	40	JIEB	
C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1	64986078	QBHXMHKSFUOHLH-RUZDIDTESA-N	478.570	4.463	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	101287177	PDPJZAMFUIYYTQ-NPJIAGGLSA-N	486.524	4.373	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	102701766	XFSSVXPMPIBDOL-YDJIHCHBSA-N	484.892	4.289	30	40	JIEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cccc1OC	408527024	CZZIYSVBEVOREY-ZDLGFXPLSA-N	460.458	4.213	30	40	JIEB	
CC[C@@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403684	AOCFIULQEZKZAN-XJSUSFSXSA-N	451.748	4.421	30	40	JIEB	
COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc(OC)c1OC	1081801693	LZYDSIIUIVPLLF-SVYXSEEQSA-N	474.465	4.475	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1Cl	2618920	SGWSFOXUDZSDIU-QHCPKHFHSA-N	470.982	4.194	30	40	JIEB	
COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2C[C@H]2CCCO2)cc1	3273886	HXJSAQXVLDJSJZ-QGZVFWFLSA-N	495.630	4.285	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	9160251	VINWQNRVPPPFFC-XMMPIXPASA-N	483.561	4.353	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)c(OC)c1	10035390	NQQBLCCDGKQWRU-JLCFBVMHSA-N	481.350	4.474	30	40	JIEB	
O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21	10059144	XDJQCEQZEYHXHE-ZUTVHTERSA-N	452.304	4.449	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(Cl)cc1	16805788	IAWXVFYSLGGLJI-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)c(OC)c1	20134682	YGPTVZWEBNZFSG-DEOSSOPVSA-N	478.545	4.370	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	72191535	GXMWKYQICCAQSN-OAQYLSRUSA-N	493.589	4.020	30	40	JIEB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N)C2=O	72271969	MWJOADBDOWJPAB-NSYGIPOTSA-N	464.953	4.246	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c2C#N)C1	100100361	HNWRVDJSBDGEIL-RJKOMMAESA-N	457.555	4.308	30	40	JIEB	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	102601419	HWWQTJPKLFANAU-NPJIAGGLSA-N	494.588	4.010	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1OC	102717341	WGXXJEDJRYKHMI-NHFXJNLRSA-N	499.317	4.389	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C	102860365	NILXCGKEVFGDJG-MRJHHRETSA-N	487.394	4.140	30	40	JIEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(C)cc1C	102962404	HKMXJVAYFYARCV-TYGLDRHGSA-N	453.564	4.113	30	40	JIEB	
COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC(C)=O	409036859	BUMZKNUDHRDBJI-RREIPUBJSA-N	455.124	4.097	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nc2sc3c(c2c1=O)CCCC3	2368601	MHLVLFBGIIBIFY-UHFFFAOYSA-N	498.630	4.221	30	40	JIEB	
Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1CCN(C)C	3298367	CUYJPXXIJLVBJO-PCCZYRSZSA-N	452.624	4.442	30	40	JIEB	
N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1	6474810	OJXVHNAGLGEJJZ-UHFFFAOYSA-N	486.513	4.357	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1	8920416	TYMRQTNWNVECIG-NRFANRHFSA-N	451.910	4.214	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1	9359750	ZOYMLWRWTYTGLO-CZNAVJSXSA-N	485.584	4.424	30	40	JIEB	
C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br	12418540	ILZUXVOHZQPLNV-QGZVFWFLSA-N	455.234	4.302	30	40	JIEB	
Cc1sc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c(C#N)c1C	12495093	FREXZAWRPXEUDM-UHFFFAOYSA-N	450.545	4.319	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCc1ccccc1	14093535	UKRFHJLVNYICNE-NTUHNPAUSA-N	493.581	4.191	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20263413	XMDADBYYUPAPMN-QHCPKHFHSA-N	470.566	4.387	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	32506239	RDEUORLEBJKXNV-MALQWJOCSA-N	488.940	4.203	30	40	JIEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1c(-n2cccc2)sc2c1CCCC2	35338804	JITGCPUEKVLAFK-UHFFFAOYSA-N	468.604	4.141	30	40	JIEB	
COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1OC	40284166	SCNSCPKSMNSFLV-XMHCIUCPSA-N	466.469	4.214	30	40	JIEB	
Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3-c3ccccc3C#N)CC2)c1C	57292111	DIJBPWAGLMPDAM-UHFFFAOYSA-N	452.558	4.239	30	40	JIEB	
COc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1	108919521	ZEDNWLDDVXZDFG-UHFFFAOYSA-N	472.541	4.414	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1	408616314	GDWNFTWVULXZNB-UHFFFAOYSA-N	466.559	4.235	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1C#N	408695702	XNETXAQCHQYPJP-OEAKJJBVSA-N	485.540	4.279	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409328625	ZCFXXLZAAUHQSK-NRFANRHFSA-N	455.628	4.132	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1Br	409332999	AALRSMVQPNZZKQ-PHEZNEECSA-N	467.366	4.265	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	409361174	QPPVRRKZKUXKKR-UHFFFAOYSA-N	499.021	4.388	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O	1534691127	ZNXSTWCIWIXLEK-KNEKMHFQSA-N	456.579	4.055	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	702967	TZGQXHHIIUNGII-DEOSSOPVSA-N	487.512	4.402	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12	3296079	FOPMPPVVVNBPHJ-HNNXBMFYSA-N	488.598	4.473	30	40	JIEB	aggregator
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCCC)cc1	4762770	XHSOHPQCNWZRKZ-LVWPNOBMSA-N	455.551	4.042	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4763957	YJPKBJSWWPWJMR-LDLFBNOTSA-N	467.562	4.184	30	40	JIEB	
C=CCc1c(OCC(=O)NCc2ccccn2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764547	RGOXGSHXHPEEMS-UHFFFAOYSA-N	474.520	4.411	30	40	JIEB	biogenic
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9272844	FSHWRBNFJFQGQZ-JOCHJYFZSA-N	457.442	4.336	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)n(Cc2ccco2)c1C	9592246	DBSSSSWZOZSUOF-UHFFFAOYSA-N	477.502	4.127	30	40	JIEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccc(C)cc3)n2)nnc1[C@H]1COc2ccccc2O1	9793535	XXJIZLVTPMDISJ-LJQANCHMSA-N	488.577	4.088	30	40	JIEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1	10362616	KQJCXOFPXNJITA-UHFFFAOYSA-N	452.960	4.098	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCC(C(C)(C)CC)CC3)nnc12	12554412	GNPGUAJONLQBIF-UHFFFAOYSA-N	467.639	4.434	30	40	JIEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934726	GBWZUEVDMKNXLU-KOSHJBKYSA-N	457.530	4.184	30	40	JIEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c1	59418476	SQABRKXZYWGHIQ-FQWPPLDYSA-N	495.000	4.017	30	40	JIEB	
CCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	76945716	LFZDKQJJMZRWMV-YXBWYFRISA-N	459.605	4.497	30	40	JIEB	in-vitro
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1	102536400	JVPOUZJSWWDSHZ-MRJHHRETSA-N	457.910	4.415	30	40	JIEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1	105757071	AMVVKZAMYPABRV-JQBIEYAESA-N	476.396	4.446	30	40	JIEB	
O=C1C(=Cc2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)C(=O)c2ccccc21	409142156	LPYCODPIIDAJLT-UHFFFAOYSA-N	463.331	4.489	30	40	JIEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(I)c1O	409337677	XUFBBBPVSONOCE-KPANDAATSA-N	472.329	4.270	30	40	JIEB	
O=C(O)COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(Cl)cc2)NC1=O	2086588	PVKHQNBVLSPFMW-NVNXTCNLSA-N	467.728	4.458	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(OC[C@H]4CCCO4)cc3)c2C#N)C1	3368929	PUZFXPPSRJHBCN-MAUKXSAKSA-N	454.548	4.098	30	40	JIEB	
C=CCc1c(OCC(=O)NCc2ccncc2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764585	LIFXTUFOFGTMKI-UHFFFAOYSA-N	474.520	4.411	30	40	JIEB	biogenic
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc(CC)cc2c1=O	9221206	OQDUDLWONBSPRB-MRXNPFEDSA-N	484.647	4.162	30	40	JIEB	
C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2[N+](=O)[O-])C1	12311714	DQLFXOBZBNXOCF-HUUCEWRRSA-N	470.913	4.398	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc(OC)c(OC)c2OC)cc1	12390560	AVSXJGRPRLYXLD-SPLOXXLWSA-N	478.505	4.084	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	12417044	PBPGJTZRLOGRLT-CILNGMPWSA-N	483.880	4.143	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(OC)cc1	14083214	AGQAQUIKJUIGCZ-UHFFFAOYSA-N	459.915	4.432	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1F	16729455	UUWCNHVGEPXQKK-FQEVSTJZSA-N	491.357	4.127	30	40	JIEB	
CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	20190046	LUSQSESZHFVAHD-PNDGYVOYSA-N	467.562	4.184	30	40	JIEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccn2)cc1	28704132	UCLJNCPETSBBAC-YMVPSHTBSA-N	476.558	4.259	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634989	CVXLKUMTHPUXCO-RKRZTECPSA-N	489.432	4.160	30	40	JIEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1	102490562	YKMFYFFJOURUHU-IUKMQXEJSA-N	486.616	4.462	30	40	JIEB	
N#C/C(C(N)=O)=c1/cc(NC2CCCCC2)cc2c1=N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23	104042221	DZVVMIPMTURVNU-HQQROYOHSA-N	457.622	4.149	30	40	JIEB	
C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3	255966731	CGWKMZYZZCWGCK-NJSHOXCHSA-N	482.529	4.285	30	40	JIEB	
C=C(CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O	257379120	APMICFQMLNFXRZ-DCGDZMEZSA-N	456.579	4.055	30	40	JIEB	biogenic
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(C)cc1	409013802	VTLKSHFMGMWRCJ-WGOQTCKBSA-N	481.574	4.032	30	40	JIEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c([N+](=O)[O-])cc1OC	409278893	GGNBAMLPHHIKEE-UHFFFAOYSA-N	489.326	4.264	30	40	JIEB	
COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O	409289617	HHHSPVVZAJZIGU-ZDUSSCGKSA-N	488.338	4.025	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1OC	409297977	VAKMQGZYYIXTNF-UHFFFAOYSA-N	455.356	4.212	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409360450	PRFZLITZLCGCJM-FRQCXROJSA-N	476.046	4.396	30	40	JIEB	
COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)=O	1531215014	OKWHYMDPXVZXAR-MSXFZWOLSA-N	472.339	4.273	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1OC)OCO2	1531326676	OIHNNQSVGGLSMQ-RPCHLKFKSA-N	458.312	4.292	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c([N+](=O)[O-])c1	1531342727	KFABIWRVNRMGIW-VTGBELTLSA-N	459.300	4.472	30	40	JIEB	
C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	1873057	KGURXCNSWFBEOQ-NZEOBHLKSA-N	494.555	4.211	30	40	JIEB	
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccco1	2414263	CSLCRSXCFWRODQ-WYMPLXKRSA-N	451.895	4.128	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc12	3288125	ISVSSJQMNHUERH-UHFFFAOYSA-N	460.346	4.268	30	40	JIEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12	3921218	UAKRYNFGEAHMRE-RNIAWFEPSA-N	456.422	4.338	30	40	JIEB	
CCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	8828595	DBYJVUZOUAVELP-UHFFFAOYSA-N	470.214	4.438	30	40	JIEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	8836774	ZQSVCMKMDDOEOE-DEOSSOPVSA-N	496.991	4.205	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O	9043299	JALYNLXDHGSVDW-LJQANCHMSA-N	454.479	4.396	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	9244069	KHGNXCNZVHCQLR-XMMPIXPASA-N	486.524	4.442	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9374151	DHCZEWBHZDTEGJ-HJPURHCSSA-N	451.519	4.024	30	40	JIEB	
COc1ccc(N2C(=O)/C(=N/Nc3ccccc3C)C(=O)N(c3ccc(C)cc3)C2=S)cc1	16982136	KFPPZCQLBYDTTA-HPNDGRJYSA-N	458.543	4.445	30	40	JIEB	
C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	20466458	DWUIENCFGXFNKO-TWQXSTCQSA-N	477.605	4.025	30	40	JIEB	biogenic,in-vitro
C=CCc1ccc(OC[C@@H](O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1	24972533	BFBCBEWZHVEZTQ-QFIPXVFZSA-N	453.560	4.059	30	40	JIEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1	27017018	RIUCZSRTJOGCOK-DEOSSOPVSA-N	458.518	4.295	30	40	JIEB	
C/N=c1\scc(-c2ccccc2)n1/N=C1/C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21	32704633	VJRFIYFBOJAGFU-QJWTVGTCSA-N	481.581	4.293	30	40	JIEB	
C=CCNC(=O)c1cccc(S(=O)(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)c1	40158363	YFUYLQGCYLDMID-UHFFFAOYSA-N	484.597	4.165	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc2s1)NC[C@H]1CCCO1	59474842	SNKOYOGGQIXGFY-WPZNHYQYSA-N	472.548	4.048	30	40	JIEB	
CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	97954841	DINFTYWZGYTSAY-GOSISDBHSA-N	453.587	4.054	30	40	JIEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101308106	VGZCUOSDNMQQJT-NNPZHPHLSA-N	477.007	4.452	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(OC)c(OC)c1	102691543	BGSUIBXNMWOHCI-SBXHHDGASA-N	483.561	4.115	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1	102859837	MONNWMVDJQJRGQ-NHFXJNLRSA-N	474.351	4.224	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1	102876234	CNONGDKJLFDDEA-BGJULJLKSA-N	473.481	4.012	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	222285146	YAROWSTZZMIUBT-RODICGMPSA-N	470.279	4.148	30	40	JIEB	
CCN(CC)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408741490	MGURWABONDPJOP-XNQWGTPPSA-N	473.396	4.062	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc2ccccc12	409342323	BNPZZSBDJOVXGQ-UHFFFAOYSA-N	457.559	4.278	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1	409407867	VSGXXAPBRRBXLQ-IDPBPBMLSA-N	481.346	4.178	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C	8738113	BVLZGXSJBNUHTJ-SFHVURJKSA-N	482.514	4.321	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	21486995	OFIHRDWYQVMJSV-VWLOTQADSA-N	479.621	4.380	30	40	JIEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl	23074980	ZLOXMJDWRQNHKO-UHFFFAOYSA-N	470.986	4.148	30	40	JIEB	
Cc1nc(SCC(=O)NCCCN(C)c2ccccc2)c(C#N)cc1C(=O)Nc1ccccc1	24759326	KYULQSMSXIVTJB-UHFFFAOYSA-N	473.602	4.249	30	40	JIEB	
C=CCn1c(SCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)nc2sccc2c1=O	32946280	FPBJEOGOEHGPQK-UHFFFAOYSA-N	478.599	4.421	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	33686806	PVQGNMPLIGWXSV-MYKKPKGFSA-N	499.268	4.491	30	40	JIEB	
O=C1/C(=C/c2ccc(Br)cc2)S/C(=N\c2ccccc2)N1CCN1CCOCC1	101063076	HSNNQZCWGAQTEO-QSLYDIHDSA-N	472.408	4.385	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315664	AXZJZPUBVDYIMB-MRFKTNQMSA-N	476.542	4.157	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	102009442	OJCJFXYMQCHQGH-YCASGBEESA-N	467.562	4.184	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102658842	RZINGSRDMVOGCV-GHNGSUTGSA-N	454.891	4.194	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102925092	DVTOCQQAYOVJBH-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223460677	XLGFXDJCNAIFSM-MHZLTWQESA-N	476.548	4.458	30	40	JIEB	
C#Cc1cccc(Oc2ccc(-c3nn([C@H]4CCCN(C(=O)C=C)C4)c4ncnc(N)c34)cc2)c1	265540758	SFTPIUYKBLYRKF-FQEVSTJZSA-N	464.529	4.199	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	408702538	ISKYSSBSOVBZCF-ZVQQDINOSA-N	450.491	4.388	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OC(=O)c1ccccc1	408882264	QOICFPAJZJICJV-FOKLQQMPSA-N	471.267	4.426	30	40	JIEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1Br	409174370	TZWOJLFXLYZVBK-DHLLNKOXSA-N	451.320	4.405	30	40	JIEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OCCCC)C1=O	409215427	YOUNWTIWGBMGIZ-LFIBNONCSA-N	454.342	4.394	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2	409325904	CPHGZRYLUFWLHK-UHFFFAOYSA-N	493.155	4.485	30	40	JIEB	
C[C@H](Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1)C(=O)O	1531163365	YXTHFIJWBVCHJO-RTNLCPHNSA-N	472.339	4.191	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1	1436649	SSJWXPDCDCMUJN-NRFANRHFSA-N	450.510	4.425	30	40	JIEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2Br)c2ccccc2S1(=O)=O	2264435	XCKCLCCZSZJXFH-UHFFFAOYSA-N	498.354	4.492	30	40	JIEB	
O=C1N/C(=N/N=C/c2ccc(N3CCOCC3)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1	9086890	MFFPBKZVRROHNR-RUDKWAFVSA-N	476.574	4.002	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11859794	MCFABBKJBOBDBE-JLZFKDTQSA-N	466.968	4.038	30	40	JIEB	
COc1cc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc(OC)c1OC	11866237	WOWYMEQJBWNMNY-NHDPSOOVSA-N	482.510	4.405	30	40	JIEB	biogenic
C=CCc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c(OC)c1	12944028	IHHVQQHYVKWELX-HSZRJFAPSA-N	469.541	4.149	30	40	JIEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	13123215	PTGYGXSFEVHKCY-RUZDIDTESA-N	472.589	4.444	30	40	JIEB	
CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\CCCCCCC(=O)OC	13477384	NBSKBCLBWUIABP-BEIQUOEZSA-N	463.625	4.481	30	40	JIEB	
CCOC(=O)c1c(N)sc2c1CCC/C2=N/N=C1\CCCc2c1sc(N)c2C(=O)OCC	13941956	VYBKVKQDDNFCPJ-KGRJIBJCSA-N	474.608	4.193	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccnc3)c2c1	15920373	YDVJZBXWALJUOQ-QFIPXVFZSA-N	459.527	4.454	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308962	YHFZIXUQSRHBKZ-QFIPXVFZSA-N	472.969	4.364	30	40	JIEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	23872990	QXNRGOBFQQPFKT-GOSISDBHSA-N	461.868	4.069	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	26459173	YGQDEIJBZYEVEX-FQEVSTJZSA-N	452.394	4.114	30	40	JIEB	
CC1=C[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1	30882088	QVFXKBJSPRLMMT-FUDKSRODSA-N	466.607	4.115	30	40	JIEB	biogenic,in-vitro
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)c1	32507373	DHTDXIFIUYZECQ-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
C/C(=N/c1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O	100636622	HSCKWNRUCZOONZ-YSMPRRRNSA-N	489.582	4.230	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	101287273	LVOPGAUEDWPWCU-CJJGVWJISA-N	490.600	4.129	30	40	JIEB	
C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1	226335479	OAFUJZMFRWLMTJ-CMDGGOBGSA-N	466.246	4.208	30	40	JIEB	
CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O	409299526	SXVUFPUNBLATTJ-UHFFFAOYSA-N	489.326	4.351	30	40	JIEB	
O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1	409343141	CXVBMUOWCFCTGA-UHFFFAOYSA-N	483.311	4.309	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1	409355811	FBQYTWOPRJEVSF-UHFFFAOYSA-N	492.919	4.054	30	40	JIEB	
C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(NC(C)=O)c1	2742452	JBJJFAXFGRCNHX-UHFFFAOYSA-N	450.568	4.074	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)CCc2ccc(OC)c(OC)c2)nnc1C1CCCCC1	9456975	FKZWVKCBHHAICK-UHFFFAOYSA-N	458.628	4.322	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1	10331940	QXINKTKAAWTJLH-UHFFFAOYSA-N	498.004	4.474	30	40	JIEB	
C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)COC	11478542	RDHMNUXXDIONEP-OAHLLOKOSA-N	459.037	4.028	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1	13845630	ONEWLERGYOQNSC-UHFFFAOYSA-N	454.552	4.181	30	40	JIEB	
N=C(N/N=C(/c1ccccc1)c1ccc(N)cc1)C(=N)N/N=C(\c1ccccc1)c1ccc(N)cc1	17311104	QQZAVCYXTNNANG-OEDDBACWSA-N	474.572	4.190	30	40	JIEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2C)N(C[C@H]2CCCO2)C1=O	28705510	COWGRMGSSYSTAK-ZMAMKNHISA-N	498.561	4.051	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)c1ccccc1	32504244	JBGMSSDQHBZTAX-WGAFTOFOSA-N	464.568	4.394	30	40	JIEB	
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(N(CC)CC)cc1	34880943	GBFVLHNWHKULQW-JLZXMEHYSA-N	482.621	4.488	30	40	JIEB	
CC/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-])c1ccc(O)cc1	57497802	LDQAXTIZGNTMMI-PTGBLXJZSA-N	470.507	4.336	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1O	59106053	HIXXIHNWDUYTEK-OQLLNIDSSA-N	484.290	4.426	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287016	VJPGPHNUGLSALN-ZHHPLPSFSA-N	471.469	4.177	30	40	JIEB	
CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[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	118913610	OZDRZGPTHDUNEK-MJTVPBAQSA-N	488.596	4.234	30	40	JIEB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(NC(C)=O)cc1	408638566	SBOZKMOUCZPADX-UHFFFAOYSA-N	454.943	4.179	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1Br	409068089	HGWSKDALIZOKIH-UKTHLTGXSA-N	457.143	4.446	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S1	409081139	GKQJAIAANZHPDO-ZHZULCJRSA-N	495.553	4.312	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC	409207777	ZTZDBVYQKMDTGF-BOPFTXTBSA-N	477.405	4.425	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409338325	HTPOLIZRPHKLDE-OAHLLOKOSA-N	455.971	4.339	30	40	JIEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409346415	LQHCUYYGNSRDMD-UHFFFAOYSA-N	496.589	4.348	30	40	JIEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O	409405802	VOXPYOMNROIXJI-UHFFFAOYSA-N	463.877	4.071	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2OC)nc1C	8996284	GLXYZVIGPIVVHU-GOSISDBHSA-N	464.499	4.030	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1F	9270671	YKVCMEAACWMUMY-YDJIHCHBSA-N	475.358	4.352	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1Cl	9292969	MAFBLZSKNINHKB-HXUWFJFHSA-N	455.898	4.115	30	40	JIEB	
COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)N3)c1	12377946	JMSRYDNNARHFBQ-HSZRJFAPSA-N	462.506	4.002	30	40	JIEB	
CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)[nH]c1=O	12949785	XFJXAFDQAIJVKH-QPJJXVBHSA-N	485.249	4.053	30	40	JIEB	
CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1	13096988	YJCBTBNEOYYSAJ-UHFFFAOYSA-N	470.396	4.220	30	40	JIEB	
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2ccccc2C(F)(F)F)cc1	15162179	HCGMLGCFXNGTJE-OPEKNORGSA-N	471.399	4.398	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccnc3ccccc23)cc1OC	18200885	XXBPFAQCSYEQTQ-PUAOIOHZSA-N	453.502	4.259	30	40	JIEB	
Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccccc2)n1	20636344	WUFZXFPOMGBCIA-UHFFFAOYSA-N	460.357	4.125	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	33705333	UXPHDAYOSZJDKA-QFIPXVFZSA-N	497.596	4.470	30	40	JIEB	
C[C@H](CC#N)Sc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C	65453287	OZOCPYLQAXDXIZ-NSYGIPOTSA-N	462.575	4.408	30	40	JIEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	89913987	BKILMGLCVTXMIA-UHFFFAOYSA-N	482.675	4.157	30	40	JIEB	
C=CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1Br	95351162	WSJVIZMKGJYERD-HSZRJFAPSA-N	486.410	4.303	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1	102888275	KHDDOKAZRTZDTR-NPJIAGGLSA-N	471.509	4.131	30	40	JIEB	
CS/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(Cc2cccc3ccccc23)CC1	105035128	XLCLGILBCPMXMC-OCOZRVBESA-N	453.633	4.374	30	40	JIEB	
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2cccc(C)c2)S1(=O)=O	224571832	HPSXDJFAPIXQSR-UHFFFAOYSA-N	474.582	4.285	30	40	JIEB	
COc1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1OCC(=O)Nc1ccc(F)cc1	408591321	JRQKJHCPMASKAD-DHRITJCHSA-N	453.426	4.311	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC	408743256	VNEUPDFBJBKRNL-LICLKQGHSA-N	487.375	4.026	30	40	JIEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)c(Br)c1O	409064715	FLZOSZKNWLZAQU-CNHKJKLMSA-N	460.082	4.065	30	40	JIEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)cc1	8834201	WRTSMNGHPZCZAZ-RTGZZVAKSA-N	497.573	4.356	30	40	JIEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1	8836117	VGALIEDLPRKHCW-WOIUINJBSA-N	457.578	4.087	30	40	JIEB	
C=CCNC(=S)N/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1	9850470	TZPHVWJWTBWTRC-BHGWPJFGSA-N	454.430	4.399	30	40	JIEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC	12408717	ROYAQOKIEQYAGS-ADLMAVQZSA-N	454.508	4.136	30	40	JIEB	
Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCCCN21	13041501	BKALDGJIXHAZES-ISKFKSNPSA-N	466.994	4.485	30	40	JIEB	
CCN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	19827480	PCDIDSLDSUNRTA-MRXNPFEDSA-N	466.346	4.354	30	40	JIEB	
COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)ccc1OCC#N	33654515	CWZJOFHGGZNCNX-XNTDXEJSSA-N	472.320	4.032	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	33777185	FONXOOKAIPWHAR-JDNRESRGSA-N	455.551	4.040	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccccc1C	35143122	CIZMOIDETDDVOC-NMNUPHIUSA-N	463.530	4.302	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310520	JZQSCMFUBCVXFG-WGAFTOFOSA-N	472.632	4.018	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1	409072002	ADUDNJAHCAJNQS-UHFFFAOYSA-N	479.554	4.164	30	40	JIEB	
Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1	409129322	FSZDBZVJSYGZBD-HNNXBMFYSA-N	494.646	4.157	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(F)c1	409352285	YAHQPYWULHKVOP-UHFFFAOYSA-N	459.477	4.440	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H](C)CCc3ccco3)C[C@H]1C)C2=O	604406307	FYYPFVWDFAEMRT-ICBMNTSNSA-N	459.926	4.368	30	40	JIEB	biogenic
CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	9110968	MELYAHRKFDEKIY-OAQYLSRUSA-N	464.430	4.071	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H](c2cccs2)N(C)C)ccc1O	9130566	LFXSXNZTPUBJIV-VFNWGFHPSA-N	484.599	4.405	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nnc1-c1cccc(C)c1	9386892	IAGFXACGBAPERJ-UHFFFAOYSA-N	477.011	4.227	30	40	JIEB	
CCCc1nc(N2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c(C#N)c2c1CCC2	9435795	BECRNERIIXOMQG-UHFFFAOYSA-N	453.590	4.308	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccnc2)cc1	9472226	GZGNLGQMYYHRTM-IBGZPJMESA-N	450.520	4.203	30	40	JIEB	
Cc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)CCC#N)nc2ccccc2c1=O	10367166	FMQGWXLDNAXTSY-UHFFFAOYSA-N	465.966	4.096	30	40	JIEB	
COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC	12321500	IMIRGKNDWFKLGP-BIBXISHDSA-N	454.508	4.136	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1	13940981	CFTYILRFCDYAMM-TZFGQJNGSA-N	487.350	4.394	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)cc2)cc1	16734473	SUSTZAUJDSLZAT-QHCPKHFHSA-N	451.519	4.265	30	40	JIEB	
COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)cc1	19889292	XIVLJPZOOXFYFE-UHFFFAOYSA-N	450.589	4.409	30	40	JIEB	
COc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1OC	20558794	CTNFNNUVFUQSIQ-BUVRLJJBSA-N	464.543	4.498	30	40	JIEB	
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OCC	21923975	HAJKULJXCGLSDB-MRXNPFEDSA-N	484.622	4.051	30	40	JIEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1	24991609	GOCLTWXMLVOXQA-UHFFFAOYSA-N	470.986	4.148	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	27988883	XUYDUMWTCHQKEO-HSZRJFAPSA-N	471.469	4.333	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccco1	29547434	HREWXACEGYTKKR-UHFFFAOYSA-N	466.304	4.060	30	40	JIEB	
CCN1CCN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)CC1	33324484	HAUOKGBKIYUBQX-UHFFFAOYSA-N	457.328	4.290	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C	58175424	HVHIVAVBXLLHLR-MSOLQXFVSA-N	451.596	4.397	30	40	JIEB	
C#CCn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2ccccc21	100825520	TZEKQQCZENRJPM-RWEWTDSWSA-N	478.624	4.259	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102169780	JGQOXBXKNZWAPA-CZNAVJSXSA-N	492.616	4.174	30	40	JIEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102562625	ZDHUGFUZDDLUKS-SEYKGGGTSA-N	457.530	4.027	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102805386	QMUCMLJZJPLPFR-NPJIAGGLSA-N	488.540	4.428	30	40	JIEB	
CCOc1cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408563831	BBHYHVVRHRJGFH-AOXBBBCMSA-N	498.539	4.104	30	40	JIEB	
CNc1c(I)cc(/C=N/Nc2ccccc2)cc1I	408744434	ZUPXSLLBXABSAS-GIJQJNRQSA-N	477.087	4.384	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br	408802876	IQLRKXVRZHIFBQ-GZTJUZNOSA-N	455.308	4.297	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1F	409346290	MDVLQHUGWVSEJT-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1	409406518	QYOWBRYBGMPBLO-SNHGZMDHSA-N	469.310	4.308	30	40	JIEB	
Cc1nn(-c2ccccc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(C(=O)/C=C/N(C)C)c(O)c(C)c(O)c21	1547138289	FTHHSGJXEDXFBN-RTHIIRHPSA-N	471.513	4.046	30	40	JIEB	
O=C(N[C@@]1(C(F)(F)F)N=C(O)N(c2ccc(F)c(Cl)c2)C1=O)c1cccc(C(F)(F)F)c1	2425850	MGEXKMQPSYJGNS-MRXNPFEDSA-N	483.727	4.447	30	40	JIEB	
COc1ccc2c(c1OC)[C@@H](O)N1CCc3cc4c(cc3C1=C2C(=O)c1ccccc1)OCO4	5707272	IIBBNYYCXQJZHF-HHHXNRCGSA-N	457.482	4.046	30	40	JIEB	
Cc1ccc(C)c(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c1	9207067	DJPRQNHWUZDXAM-LJQANCHMSA-N	464.595	4.084	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21	9462883	TWOLNUBFPUREAF-IMIIHFCZSA-N	459.502	4.261	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	12875322	YVWODNONGPVXJE-LPGRUMAFSA-N	460.615	4.054	30	40	JIEB	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)cc1OC	18198447	BAAWQOXGMYXPKT-OYHNWAKOSA-N	481.350	4.474	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	20080151	WVGSHKLJYBKHJR-XMMPIXPASA-N	495.576	4.468	30	40	JIEB	
N#Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3cccs3)c2)cc1	33264951	ALGJMTKTMZCDAI-UHFFFAOYSA-N	473.583	4.466	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccc(Cl)c2)nc1C	102727894	JXVRYFQBDUILDZ-UYTDBDHRSA-N	472.906	4.419	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102876648	OHYZMSZVLIPHLC-MRJHHRETSA-N	451.910	4.057	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F	108917434	NESJOXFSWAHVNI-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
CCOC(=O)C[C@@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918706	BSEFGIOFPADDGU-PZIFZSQGSA-N	460.611	4.333	30	40	JIEB	
Cc1ccc(CN(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226017838	IGHBECHDVSZLNF-UHFFFAOYSA-N	453.951	4.350	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	408773962	UQZJNUANBOLPMV-GZTJUZNOSA-N	485.334	4.387	30	40	JIEB	
C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O	408832044	PTDUSFVAJFKDAG-DHDCSXOGSA-N	478.810	4.046	30	40	JIEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc4c(c3)OCCO4)cc12	409301179	BOEJIRWUDCCKHB-UHFFFAOYSA-N	453.454	4.472	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409403265	HJJWSBLDEFCZGE-KRWDZBQOSA-N	486.484	4.184	30	40	JIEB	
NC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl	409405499	UZHCNPHFHQJVRE-UHFFFAOYSA-N	467.312	4.117	30	40	JIEB	
N#Cc1c(NC(=O)[C@@H](Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2	1306411	WBJPGOMQLJVFFJ-JOCHJYFZSA-N	485.565	4.440	30	40	JIEB	
N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1	3011263	ZBJSKEAJGYVCHY-DNVCBOLYSA-N	455.396	4.396	30	40	JIEB	
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1	3280337	STSLVDRAHQCPET-UHFFFAOYSA-N	498.988	4.195	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C	8738556	HCZSUVZZLOISDH-QGZVFWFLSA-N	470.478	4.452	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)oc12	13692047	NZERNSLXKSRCTF-JOCHJYFZSA-N	475.476	4.446	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2sccc2C)cc(OC)c1OC	18198198	DLXXVYCKENGYKE-RNODOKPDSA-N	452.536	4.090	30	40	JIEB	
CCCCCCCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S	95927190	RHKCQWRUYNOKJE-ZPHPHTNESA-N	486.663	4.093	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)NCCCCCC(=O)O)S/C1=N/c1cccc2ccccc12	100879408	ANJURSFQABXKST-LZXMADAPSA-N	453.564	4.109	30	40	JIEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Br)cc2)C(=O)C(=O)N1c1cc(C)on1	102695092	GHTWNFZBGHMPRU-LFVOPCPISA-N	469.291	4.380	30	40	JIEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1	102897082	XHIKKBFTSZAFRZ-NXLSWJSLSA-N	481.545	4.095	30	40	JIEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Cl)c1OCC#N	408853759	RGVQEZFDIWGIEY-YRNVUSSQSA-N	496.759	4.389	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409275367	IWBXQLRKKHSDRX-UHFFFAOYSA-N	469.295	4.085	30	40	JIEB	
COC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409284747	VXPJXIYBXYMEHD-UHFFFAOYSA-N	498.923	4.440	30	40	JIEB	
CN(C)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC#N)c1	1531109799	CARQRXBJXQHDST-WGARJPEWSA-N	482.382	4.307	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)c(OC)c1	4786721	JHOZIYWWANHHPC-AMOXOZGRSA-N	497.588	4.280	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC	9244261	DJJBRAFYJXGBCQ-SBXHHDGASA-N	466.578	4.246	30	40	JIEB	
Cc1cc(SCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)cc1Br	12586675	WVJJHQVNKFPMDY-UHFFFAOYSA-N	478.324	4.120	30	40	JIEB	
Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4ccccc4oc3=O)c2C#N)cc1	20150051	MCTVXHZANYYBMA-UHFFFAOYSA-N	452.495	4.464	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1	20231566	GSXSBBYDDXTOQP-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
C=CCn1c(C)cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c1C	23968597	RKJALSPJNRLTOJ-UHFFFAOYSA-N	475.618	4.005	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505067	GANSGQSINKLZQJ-MALQWJOCSA-N	488.940	4.203	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)cc1	32507611	PCTPLOJNPPFJFT-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
CCCC[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O	98002549	YFEGUQOKOKPXEC-RXMQYKEDSA-N	477.217	4.485	30	40	JIEB	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O	102547105	APPOXUCHCIMFHK-LQUAGZSJSA-N	497.573	4.356	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	205697138	KDHDQKXLBDABCH-XNTDXEJSSA-N	470.341	4.012	30	40	JIEB	
O=C(NCc1ccco1)c1c(/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2c1CCCC2	408848190	QIWYMCMFZZSLKE-RMORIDSASA-N	470.463	4.423	30	40	JIEB	
COC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Br	408913557	VLPAHDCBGVMHFG-UWVJOHFNSA-N	487.104	4.118	30	40	JIEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(I)c(O)c(OC)c2)C2=C1CCCC2=O	408927232	VRCWKDBKSFXDQI-UHFFFAOYSA-N	493.341	4.439	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1	409297064	JRHJMDQIGDVHDA-UHFFFAOYSA-N	466.295	4.303	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(F)c([N+](=O)[O-])c3)C[C@@H]1C)C2=O	888089254	QZMGMUCNBLRWTA-MLMJSJRWSA-N	476.844	4.323	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F	3103242	SCFVJZRDPFDMFG-KRWDZBQOSA-N	468.325	4.388	30	40	JIEB	
CN(C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)C[C@@H](O)COc1cccc2ccccc12	8952323	NZWFCXYFICLASO-DCDPXAEJSA-N	479.617	4.038	30	40	JIEB	biogenic
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	15934752	JMJWSAHSDDBMRD-AVRWGWEMSA-N	487.556	4.274	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934758	SIVLMIXGEBXGEV-IQGLISFBSA-N	487.556	4.274	30	40	JIEB	
C/N=C1/S/C(=C\c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1C	16268550	HDJKTUNDWXVPJA-TXZCWDHISA-N	451.333	4.231	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC	20131929	JDGKMWJOBMIRGE-HXUWFJFHSA-N	487.622	4.087	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	33655481	FKBDVPLRLPHRSA-UHFFFAOYSA-N	466.563	4.259	30	40	JIEB	
Cc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)sc2n1	36441033	BYXVJMUNUJVFSF-UHFFFAOYSA-N	493.614	4.427	30	40	JIEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1	59139902	MRLRQAMKFWNEBA-UHFFFAOYSA-N	485.403	4.355	30	40	JIEB	
CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3C(=O)OC)C(=O)c3ccccc32)cc1	100822262	YATBVUQPBHFWAK-NFFVHWSESA-N	474.538	4.406	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC	408811868	RXEAPPSOCALSNX-GZTJUZNOSA-N	452.894	4.034	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(C)cc1	408911453	JNYNGEFNBWZFMX-NVZLDUMVSA-N	452.536	4.364	30	40	JIEB	
CC/N=C1\S/C(=C\c2cc(Br)c(O)c(I)c2)C(=O)N1CC	980669	UHNOEAWYEDYUCB-PTTHNCPPSA-N	481.153	4.071	30	40	JIEB	
COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C	2622609	GSDJSKSDBBPBIY-UHFFFAOYSA-N	453.593	4.424	30	40	JIEB	
Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)C=C1)N2	8745935	IGAIUUJOVLQVFM-HHHXNRCGSA-N	498.564	4.048	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(Br)c1	9045774	YYCCKVYEOWXJMQ-GHNGSUTGSA-N	492.439	4.286	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1	9340018	FRCDZELIZPCLGV-MOBKVPTQSA-N	454.592	4.467	30	40	JIEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1	9982761	RBCDKGZWYUNVGI-INIZCTEOSA-N	498.904	4.299	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1	10314242	OSRIMJKAGORPNP-UHFFFAOYSA-N	463.559	4.272	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	13427151	DVLPRJWZSOCHFD-VWLOTQADSA-N	496.604	4.331	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(Cl)cc3)oc12	20219883	KMTRIWRIUHROAS-HXUWFJFHSA-N	454.910	4.235	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	20230255	KBJZWZZBEHIMHW-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)Cc1cc(Cl)c2c(c1)OCCO2	24706797	YWAIMDBBIVLMCD-UHFFFAOYSA-N	452.688	4.292	30	40	JIEB	
N#CCn1c(CN2CCC(C(=O)N3CCCCCC3)CC2)nc2scc(-c3ccccc3)c2c1=O	57286249	QAUIURNTFUEQAS-UHFFFAOYSA-N	489.645	4.263	30	40	JIEB	
C[C@H]1CCCN(CN2C(=O)/C(=N\c3ccc(I)cc3)c3ccccc32)C1	100152922	QATWVAXKVMWTDH-DCBSDEPNSA-N	459.331	4.448	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1	102713219	WUIXLKFYTOEDLO-IUKMQXEJSA-N	473.525	4.348	30	40	JIEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(C)c2cc1Cl	208183464	KIVVSHRPMQEJCD-ZWKOTPCHSA-N	494.975	4.060	30	40	JIEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1	226064779	LWMPXCUNWIBJIL-UHFFFAOYSA-N	489.597	4.470	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1O	409233198	RUIKMCPGTXSHTN-LICLKQGHSA-N	456.951	4.313	30	40	JIEB	
CC[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409289411	GIKGBNIHNOPNMH-LBPRGKRZSA-N	459.300	4.435	30	40	JIEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1	409308758	YIRVAGLBRULHBL-UHFFFAOYSA-N	492.757	4.456	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409354067	XOFWASKLWNZGMQ-UHFFFAOYSA-N	482.562	4.179	30	40	JIEB	
N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1	2235805	PPDUDFFDGAULTG-JOCHJYFZSA-N	494.574	4.062	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1	8415740	MDNDEDVMBYDYLX-GPUOULLFSA-N	489.568	4.409	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCOC)ccc1O	9358043	KOZHVHCIOWKLIV-XMMPIXPASA-N	483.561	4.441	30	40	JIEB	
C=CCSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)o1	10386681	DLILWWPVBYOEKR-UHFFFAOYSA-N	470.576	4.052	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC	15018819	CUQDQRQGXFAYGG-ZVHZXABRSA-N	450.451	4.076	30	40	JIEB	
COc1cc(/C=N\N=C2/NC(=O)CS2)cc(Br)c1OCc1ccccc1Cl	16195747	IMZSXVMJRGVMGL-WNFQYIGGSA-N	468.760	4.243	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1	78547209	HIFORDCJIZHTSX-QHCPKHFHSA-N	453.535	4.487	30	40	JIEB	
CC[C@@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21	101261965	LPSNVXYIFHFTSR-IPCDCKAGSA-N	488.034	4.133	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1	408792698	BZRBUXHJISKEOK-RVIYGNEXSA-N	472.320	4.283	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OC	408986437	CILOCWHBAFXTSM-WQRHYEAKSA-N	454.910	4.451	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409288729	BRWLQZHIYJEBLK-AWEZNQCLSA-N	494.345	4.443	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1	409323066	MVGBESSGASXFMQ-UHFFFAOYSA-N	459.300	4.301	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Cl	409340598	ZYAGMHBGGLMCJE-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)O	1531269839	NAOWVPXRZGSJCE-FIKYGGOLSA-N	472.339	4.236	30	40	JIEB	
COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc1	9576857	JULNQAOHCTYRSM-XKZIYDEJSA-N	450.468	4.166	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)o2)cc(OC)c1OC	12349970	LSKWEPSIGXDQEZ-YUNKPMOVSA-N	451.479	4.001	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1	12412081	DPGGEAGPVRAFHV-VFOOBRQFSA-N	479.343	4.271	30	40	JIEB	
COc1cc(/C=C2\Oc3c(ccc4c3CN(c3ccc5c(c3)OCO5)CO4)C2=O)cc(OC)c1OC	13732676	JEWOLJWLPGKGRB-UYOCIXKTSA-N	489.480	4.414	30	40	JIEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)c1ccccc1	32639289	HALYMXAFKNAJBP-SPVSLQEXSA-N	485.812	4.018	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)s1	224678201	OSNRBPOMMFYYIZ-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(F)cc1	408596532	ZXASERUNBQFCID-DHRITJCHSA-N	453.426	4.311	30	40	JIEB	
CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	409013595	MWNNPIXNWLWXND-FZSCHQNHSA-N	456.520	4.180	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccc3c(c2)OCO3)ccc2ccccc12	409408923	SBVSMFIJVFEZSJ-QSCAOHDJSA-N	466.493	4.289	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc2ccccc12	409410037	YHJFLNUGPHKXRT-QXVOXHNYSA-N	497.507	4.477	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(N)=O)c(Cl)c3)C[C@H]1C)C2=O	524729638	BMNGYBZVQAXUTK-WYVULQQZSA-N	491.327	4.028	30	40	JIEB	biogenic
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O	3646395	URBHFDCDQKXONU-KRWDZBQOSA-N	484.339	4.045	30	40	JIEB	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3cc(C(F)(F)F)ccc3Cl)S2)ccc1O	8763711	KCLTWTMZJQLDRZ-KAOZPYIUSA-N	457.861	4.237	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1	9086071	VXNPDIXEMPSKAN-HSZRJFAPSA-N	453.535	4.406	30	40	JIEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2	9263924	CRLLYPWBGFPSTE-UHFFFAOYSA-N	452.624	4.241	30	40	JIEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	9353388	KFQOWXSTXWTIEN-HXUWFJFHSA-N	496.537	4.499	30	40	JIEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9422250	OARLDOCOHXWXBQ-DOZGJOANSA-N	472.632	4.100	30	40	JIEB	
CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1	9601449	FOPUMSXIHSEUGC-KHUIZHDGSA-N	455.536	4.184	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2cc(Cl)ccc2c1=O	12983470	BNWPVCXFWOSBSI-HXUWFJFHSA-N	498.004	4.463	30	40	JIEB	
CCOC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(F)cc2)NC1=O	16682833	MRQAVBRWSSLWTJ-YVLHZVERSA-N	479.327	4.422	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Br)cc1	21927240	HNDARMZTKWVNAP-UHFFFAOYSA-N	454.353	4.496	30	40	JIEB	
CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1	30881705	KWHYLSHTQBSBAP-QKDODKLFSA-N	499.659	4.277	30	40	JIEB	biogenic,in-vitro
C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@](=O)CC(=O)Nc1ccc(Br)cc1	35683096	GPYQVPJUAAODMQ-LJAQVGFWSA-N	493.814	4.217	30	40	JIEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCC(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)CC2)cc1	48278142	VBHDUOVXJHKSTN-JDXGNMNLSA-N	492.623	4.383	30	40	JIEB	
C#CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC	59136395	OABUUCWSLIDRPT-GHRIWEEISA-N	450.491	4.246	30	40	JIEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101303373	IEUCQULRDFJSDS-DZNXQGIDSA-N	469.415	4.146	30	40	JIEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1	102864958	BHVWUBRAQPZFFA-UVDRRRQGSA-N	460.578	4.140	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102866286	PUCZBRZEJVFRKC-MWCANZRFSA-N	493.556	4.042	30	40	JIEB	
C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1	408629779	HTHWRFQOGSFBNZ-UHFFFAOYSA-N	452.532	4.337	30	40	JIEB	
CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(I)c1OCC	408735551	SEWZEYMYHHABSI-FOKLQQMPSA-N	494.333	4.256	30	40	JIEB	
C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2cc(Cl)ccc2O)[nH]1	408975632	BOFHVLRSPBWYTP-AZRQGOPLSA-N	455.925	4.360	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O	409050903	CPSQRCFNCKGDHT-ATVHPVEESA-N	473.934	4.306	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	409290317	LAVQVKWGSXBPCO-UHFFFAOYSA-N	468.351	4.359	30	40	JIEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O	1531383189	ZDWUBVVSGLCDJZ-PJAVDKHJSA-N	477.904	4.460	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	702968	TZGQXHHIIUNGII-XMMPIXPASA-N	487.512	4.402	30	40	JIEB	
N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1	3011265	ZBJSKEAJGYVCHY-KXBFYZLASA-N	455.396	4.396	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc(F)c1	4767347	FRDQZEAIGHKVGA-PNDGYVOYSA-N	463.505	4.182	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	8818199	YUANQLKVSOLZQV-CZNAVJSXSA-N	492.616	4.351	30	40	JIEB	
O=C(N[C@](C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F	9086683	YFIJKUWKYYOVMD-LUGMEILSSA-N	493.320	4.427	30	40	JIEB	
COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1	9192011	MMCXEEYTPIYELP-PNLZDCPESA-N	450.564	4.159	30	40	JIEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9353590	BJYTXMNBXWIOAF-RUZDIDTESA-N	487.556	4.446	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1C12CC3CC(CC(C3)C1)C2	18191135	MJVYOBFIBUBEEE-UHFFFAOYSA-N	452.580	4.361	30	40	JIEB	
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2	19848820	UFVSBPKUTXDQQV-UHFFFAOYSA-N	486.347	4.052	30	40	JIEB	
Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20150099	DMBXPVISTQGFRK-XMMPIXPASA-N	460.530	4.042	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	20190883	PJPRNKZNYSPCDQ-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(OC)c(OC)c(OC)c4)CC3)c2c1	44167656	HMABEKLKMBCPCQ-UHFFFAOYSA-N	490.560	4.386	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96101671	BERQMSCVAIODJO-XMMPIXPASA-N	475.545	4.349	30	40	JIEB	
CN(C)[C@H](CN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1	102696886	VSLFXYOABMMVER-UKTJGKINSA-N	454.573	4.240	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409137885	ZIQXMJPAOBYHJK-YBFXNURJSA-N	484.486	4.032	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O	409141855	JGHKMIKARMXVAT-RQZCQDPDSA-N	488.294	4.024	30	40	JIEB	
COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	2393250	OWQJWKCHZOKTAT-DEOSSOPVSA-N	490.478	4.047	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	2727166	XPDIMBXQCDBYTG-BXKMTCNYSA-N	481.570	4.418	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)ccc1OC	8816832	IOZKCKUQQJVVSF-MOBKVPTQSA-N	472.969	4.121	30	40	JIEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)=C1Nc2ccccc2N1	8884406	MWZMPJUCCIQAFZ-UHFFFAOYSA-N	477.590	4.363	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	9281054	OIERZLZAYPAIOB-MUUNZHRXSA-N	492.572	4.001	30	40	JIEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21	10059184	TYYXWRDQXNTVAW-KXZPLDGJSA-N	461.901	4.476	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1	20234003	DWANYOQDEHZIMU-RUZDIDTESA-N	476.573	4.346	30	40	JIEB	
COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCCOc3ccc(C#N)cc3)nnc12	22154338	OOBQNCOFTKGJCO-UHFFFAOYSA-N	483.553	4.144	30	40	JIEB	
C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2sccc2c1=O	32946303	CDCSNVXZVAVOIC-KRWDZBQOSA-N	457.552	4.097	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(C(C)C)cc1	96306036	UWBZQSGNMANWRI-NZQKXSOJSA-N	487.585	4.275	30	40	JIEB	
COc1ccc2c(c1)CC/C(=C\c1cc(Br)c(OCC(=O)N(C)C)c(OC)c1)C2=O	97993415	PNRDPFLRVVGRGV-CXUHLZMHSA-N	474.351	4.146	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102494033	PPCFAOJDYLRJCW-HOGKFDNTSA-N	468.506	4.150	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1	102710079	SYMPKMXNVKNAPM-WOOAAIBNSA-N	469.291	4.380	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc([N+](=O)[O-])cc1	102737040	HLEXBWGTJVPSGZ-VAGBDARLSA-N	493.560	4.072	30	40	JIEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cc2ccccc2o1	102860533	JJOIXIFEXWCYKK-AYWGPLOBSA-N	480.948	4.230	30	40	JIEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102866282	PUCZBRZEJVFRKC-OTQMSCLFSA-N	493.556	4.042	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	102925895	ARADTNRBVCBHGL-NHFXJNLRSA-N	463.361	4.294	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1	108827186	VHZDFZMXDUUZMD-UKDJSQQHSA-N	496.629	4.166	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OC	409073699	WYQQDDMXOHCEQC-OQLLNIDSSA-N	461.301	4.406	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OCC)c(OC)cc2Br)S1	409079669	LMGNXVHLACJUQG-YBEGLDIGSA-N	498.395	4.204	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1OC	409145155	MUNFWJOQPJORQW-GJPSLFITSA-N	452.510	4.320	30	40	JIEB	
C#CCOc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409280616	BUCXXCMFYOGFER-UHFFFAOYSA-N	467.367	4.243	30	40	JIEB	
C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NCCc1ccccc1	409360243	MLVCUBSAQAKEDS-UHFFFAOYSA-N	456.612	4.488	30	40	JIEB	
COC(=O)c1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)o1	409392388	LXNCAJHWIBZAJN-FOKLQQMPSA-N	463.406	4.332	30	40	JIEB	
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1267684	DLZLLKBACJUCLE-LGJNPRDNSA-N	477.933	4.241	30	40	JIEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Oc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2	9489343	RXFOECQIBHENFM-OAQYLSRUSA-N	457.530	4.077	30	40	JIEB	
CCOC(=O)[C@]1(C(F)(F)F)N=C(N=C(SC)SC)OC(c2cccc(Cl)c2)=N1	12412377	BFEKHHNBIPHWOA-OAHLLOKOSA-N	453.895	4.377	30	40	JIEB	
CC(C)[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	12880592	LVVRSDDTONALDH-YZOURJGNSA-N	474.642	4.298	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)cc2)cc1Cl	16742378	VGNWECSSQNHFIS-OAQYLSRUSA-N	459.926	4.362	30	40	JIEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1	23573518	KLPFYJTZGOCOQP-XMMPIXPASA-N	489.597	4.203	30	40	JIEB	
C[C@H](C/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F	68572465	HGSDUSCXQFLBKU-GSVOUGTGSA-N	466.169	4.113	30	40	JIEB	
Cc1c(/N=C/c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C	100164298	ZZHMXGZTJFPJME-UFFVCSGVSA-N	465.145	4.466	30	40	JIEB	
CCCCCCCCS(=O)(=O)C[C@H]1CO[C@@H](CS(=O)(=O)CCCCCCCC)CO1	100241610	KPUDBQHPYHKHCV-FGZHOGPDSA-N	468.722	4.321	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC	408783291	NVNUXPCDENJUME-WOJGMQOQSA-N	469.335	4.469	30	40	JIEB	
O=C(O)c1cccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Br)c1	408908295	BLMJHLXUDAEISH-RMORIDSASA-N	471.267	4.476	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	409351883	XIBQLECOPBXKQY-DWLFOUALSA-N	469.655	4.378	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(F)cc1	4766857	RNNSJADHJLSWKM-XTZPKPCCSA-N	493.531	4.061	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	8415758	HGSLOEDUNASESU-SDUSCBPUSA-N	489.568	4.409	30	40	JIEB	
C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N	8922408	NZKPPDQGRFZISF-IBGZPJMESA-N	460.607	4.303	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1	9223181	LLZJXFURUATJCE-GYCJOSAFSA-N	456.498	4.192	30	40	JIEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)n1	9467036	YXAZBBNXBDITBQ-CYBMUJFWSA-N	453.383	4.343	30	40	JIEB	
CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1	13805980	RLPHIWMGBGOPOM-QSFUWUNISA-N	465.578	4.164	30	40	JIEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1	16736557	RDTNVFBJEWTIBG-HAHDFKILSA-N	469.522	4.393	30	40	JIEB	
Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)C(C)C)c1	18252328	NKQZBVMIIVKKBO-QFIPXVFZSA-N	467.591	4.133	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc(I)cc1	22257794	YCBQKPZWVPMKIU-UHFFFAOYSA-N	489.313	4.243	30	40	JIEB	
C=CCNc1nn(CC(=O)Nc2ccc(C)cc2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1	23125514	TUUVAJUIGHQGMF-UHFFFAOYSA-N	463.929	4.381	30	40	JIEB	
CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	97954162	IWARYTOUVPHZQM-IBGZPJMESA-N	467.614	4.444	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975634	FWPLQSIPIDLAQW-OCLJWFPGSA-N	498.413	4.197	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102494831	CHQLNUBOGQYXEM-IUKMQXEJSA-N	488.540	4.428	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1	102865969	KGJGBQXKSKKGQT-IUKMQXEJSA-N	496.604	4.343	30	40	JIEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1	223286142	CVQZOCNYBWEZKP-UHFFFAOYSA-N	481.452	4.308	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)ccc1Cl	229796888	YSGBUGGZJUTBAQ-VIVXUFNPSA-N	452.894	4.308	30	40	JIEB	
CCOc1c(I)cc(/C=N\OCc2cccc([N+](=O)[O-])c2)cc1OC	408590724	HQQNJJHFDYKMNF-GRSHGNNSSA-N	456.236	4.157	30	40	JIEB	
C#CCOc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409036122	KSPNBZCZPNQKMF-FINSYCMTSA-N	451.136	4.184	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OC)c1	409310804	WNVTYUOFXLLDDH-CQSZACIVSA-N	469.339	4.466	30	40	JIEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1C	2435365	RMRJUPKDRSWEGX-JFLMPSFJSA-N	455.543	4.499	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1	9042626	SUTQBAHWJUJGRC-SBXHHDGASA-N	466.578	4.166	30	40	JIEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1	12555847	RRRKVTHSOSUUBI-XIEYBQDHSA-N	495.561	4.068	30	40	JIEB	
N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1	12682387	APIGUYAOXFSJLS-UHFFFAOYSA-N	450.520	4.248	30	40	JIEB	
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCc1cn2ccccc2c1C#N	14852296	GHRRUPWRVMMQIH-UHFFFAOYSA-N	463.490	4.416	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	15920258	YRWSCJFRFGPJPR-JOCHJYFZSA-N	494.525	4.495	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)NC	16681477	RGXOCVGEKFIWPE-UHFFFAOYSA-N	486.996	4.297	30	40	JIEB	
CCCCc1ccc2[nH]cc(CC/N=C(/c3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	16957041	RAYOFSROYPYGCB-COOPMVRXSA-N	458.562	4.209	30	40	JIEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20102683	NAHRZQDTWCKADS-JOCHJYFZSA-N	468.619	4.346	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(Br)cc1	21927234	GPBHKWJJHJTKES-UHFFFAOYSA-N	487.379	4.411	30	40	JIEB	
C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(c5ncccc5C#N)CC4)c23)C1	24527897	VSCGUVBZANQZBQ-KRWDZBQOSA-N	467.602	4.471	30	40	JIEB	
Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(SCc2ccccn2)n[nH]1	36610906	IJKCYDKZWBNJQW-FBCYGCLPSA-N	484.177	4.169	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(I)cc1	102798493	DUZLDXPRUUOESQ-HVESIFNPSA-N	497.716	4.013	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1C	102927669	HBTSTRZJRBQBLX-NXLSWJSLSA-N	483.561	4.259	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)COc2cccc(C)c2)cc1	102957859	OSKPECIHVVGNLO-BYYHNAKLSA-N	491.613	4.398	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	253533350	INPMONBEAXDEKQ-PCPZMCRYSA-N	498.664	4.302	30	40	JIEB	biogenic
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O	263609775	VLALTFMFZNEFLK-UHFFFAOYSA-N	450.292	4.422	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br	409148618	ZVDPCGCIMOFCQV-CAOOACKPSA-N	473.304	4.021	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)cc1	1531255955	YPFCMDSVUUZSOG-VMMVTCMBSA-N	486.366	4.495	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	9312178	YMEGUZZVADFHJA-AREMUKBSSA-N	485.584	4.499	30	40	JIEB	
Cn1c(SCCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H]1COc2ccccc2O1	9335610	VKCOTIZMAMDWFM-SFHVURJKSA-N	481.603	4.260	30	40	JIEB	
O=C(CSc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9439143	HYJLZYFEUHRTMP-UHFFFAOYSA-N	452.001	4.322	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)ccc1OC	13711946	GKFRJUVGQCNGOO-JOCHJYFZSA-N	472.969	4.277	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	13843746	KTAHMQKJUMWKKP-YACCPEJUSA-N	472.588	4.113	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	15920296	AGSQOESLLHLCQX-XMMPIXPASA-N	493.512	4.135	30	40	JIEB	
Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N(C)C3(C#N)CCCCC3)c2)cc1	16072313	NNIOXQKBVANQRD-FQEVSTJZSA-N	497.617	4.050	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC	17113146	FOJOHMJAKGJJHZ-LJQANCHMSA-N	455.580	4.490	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	19727324	ZPGIEKONTDXIEL-AAOZFHDLSA-N	455.551	4.040	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1	20290841	ZQOFGWCXRPEOKY-AVRWGWEMSA-N	478.589	4.329	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	33705335	UXPHDAYOSZJDKA-JOCHJYFZSA-N	497.596	4.470	30	40	JIEB	
C#CCOc1c(Br)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OCC	33780383	RFIXBTKJPGLILH-UHFFFAOYSA-N	473.436	4.353	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)cc2)cc1	96255498	KBWGIXRIUOIERT-XMMPIXPASA-N	475.545	4.349	30	40	JIEB	
CCCCCCCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	101461868	NHIUAUPKIRIUNN-UHFFFAOYSA-N	451.615	4.243	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101503829	QBQKSKQWAFLHSX-HOGKFDNTSA-N	457.442	4.180	30	40	JIEB	
Cc1oc(-c2cccs2)nc1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2C)c1	102783940	VOWQHCUCJFOAOO-QLYXXIJNSA-N	486.619	4.486	30	40	JIEB	
C[C@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103553247	LSDFDNALGJDQTF-RYIZTCRSSA-N	478.555	4.353	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702443	CTVUDUHKRCHXHA-IYNHSRRRSA-N	451.519	4.194	30	40	JIEB	
Cc1cc(Br)ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408739899	BPXFUPCLTPKOHG-SCDDIDHTSA-N	450.745	4.177	30	40	JIEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1	409005595	FLENVHCWMBAXSI-CCVNUDIWSA-N	488.569	4.245	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br	409141496	KATGMKRSHWZKQT-SZEPRXPOSA-N	476.330	4.041	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409361445	RXQQIOAAQLNZDE-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc1O	1082733041	QNJUSINRXOONNR-HPMPDSITSA-N	472.449	4.229	30	40	JIEB	
COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	714651	SCDDABYMDBUZRK-NRFANRHFSA-N	466.921	4.331	30	40	JIEB	
N=C(N/N=C(\c1ccccc1)c1ccc(N)cc1)C(=N)N/N=C(\c1ccccc1)c1ccc(N)cc1	8617723	QQZAVCYXTNNANG-BCEWYCLDSA-N	474.572	4.190	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccoc1C	9634988	UIBDLUNNUZUOFR-UHFFFAOYSA-N	465.579	4.436	30	40	JIEB	
C=CCN1C(=O)[C@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O	9935666	PXZMRPZUEOTKIK-QHCPKHFHSA-N	450.336	4.111	30	40	JIEB	biogenic
C=CCN(C(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1)c1ccccc1	10199210	PTJWURYOHHDCOE-UHFFFAOYSA-N	459.637	4.346	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SC[C@H](O)COc3cc(Cl)ccc3Cl)nnc12	12511951	HITUSEDKQCLUFC-CQSZACIVSA-N	477.373	4.069	30	40	JIEB	
COc1cc(OC)cc(C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)c1	14730273	FYUSCTGZAISZBF-UHFFFAOYSA-N	490.539	4.172	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837058	XYTUNWBFOBQYPU-GYCJOSAFSA-N	456.498	4.192	30	40	JIEB	
COc1ccccc1N/N=C1\C(=O)N(c2ccccc2C)C(=S)N(c2ccccc2OC)C1=O	16982003	VLWDIYOVCBNTST-HPNDGRJYSA-N	474.542	4.145	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Br)c3)oc12	20219888	QDASANCLHYCWRN-FQEVSTJZSA-N	499.361	4.344	30	40	JIEB	
N#C[C@@]1(C(N)=O)[C@H](c2ccncc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	33821880	HGRMLWFJJBKCES-ONJIFJTESA-N	472.907	4.120	30	40	JIEB	
COc1ccc(/C(C)=N\Nc2nc(SCC(=O)c3ccc(Br)cc3)n[nH]2)cc1OC	35677674	UANBHSGQDFJKQO-FMCGGJTJSA-N	490.383	4.396	30	40	JIEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Br	59136033	BERJYGOTFKOXNU-JLHYYAGUSA-N	459.296	4.272	30	40	JIEB	
COCc1c(Br)c(C)nc(N/N=C/c2cc(Br)c(O)c(OC)c2)c1C#N	59427859	DNBXTQQMATXCKY-QPSGOUHRSA-N	484.148	4.093	30	40	JIEB	
C=CCOc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	108226804	BQTKJBZFNAVVIF-NVNXTCNLSA-N	495.713	4.140	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)NC1=S	408900921	ABVMRIDTWHUQMB-LFIBNONCSA-N	491.794	4.494	30	40	JIEB	
CC(C)(C)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409356606	HWTIHDNHDUTVPM-UHFFFAOYSA-N	475.299	4.080	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1	409410069	SWJJWYXWUJOJLT-RJQZFBFESA-N	490.943	4.499	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br	3465021	XCHOPZLJZQNYPG-OQLLNIDSSA-N	473.710	4.089	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	17196730	ZHNSOBDBPLMMJG-OYHNWAKOSA-N	454.954	4.193	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1	20440158	YOVNFQVITCAFOE-QHCPKHFHSA-N	452.551	4.100	30	40	JIEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(I)cc2)c(OCC)c1	33743663	XOFADNHPXSTOMT-WSDLNYQXSA-N	483.375	4.087	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	35898280	FZYXESMJYPLMQP-JLBUNGTFSA-N	465.468	4.272	30	40	JIEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)COc3ccccc3)cc1)=C2	49543204	CVCMFJQSHPKSMF-UHFFFAOYSA-N	486.524	4.153	30	40	JIEB	biogenic
CCOC(=O)/C(=N/Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])C(=O)c1ccc([N+](=O)[O-])cc1	100206173	ZVXNXLVKKYGEOH-NJNXFGOHSA-N	462.418	4.384	30	40	JIEB	
Brc1cc(/C=N\c2ccccc2I)oc1N1CCOCC1	408845096	JYWVWFMLSPRBQW-ZDLGFXPLSA-N	461.097	4.234	30	40	JIEB	
CC[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409404298	KJZXFMKSFFVFBX-KMNSEVKQSA-N	451.748	4.421	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(N)=O)ccc2ccccc12	1531276710	WMBXNEVAMFWKCT-UVHMKAGCSA-N	493.361	4.011	30	40	JIEB	
CCCCN1C(=O)[C@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	4127391	ILGVDTURVSQZSL-FQEVSTJZSA-N	492.947	4.205	30	40	JIEB	
O=C(NC1CCCCC1)ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	8781610	SCWVGOVUSFQQBI-UHFFFAOYSA-N	458.355	4.273	30	40	JIEB	
Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1	8892242	FEJXEXXVJFNUFU-XMMPIXPASA-N	471.479	4.107	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1	9404139	CUCGXLSHCDZZNT-UHFFFAOYSA-N	469.588	4.434	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)s1	9884446	SNQJWSQFUFGQHU-UHFFFAOYSA-N	472.617	4.210	30	40	JIEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(OC)cc4OC)ccc3C2=O)c1	11866340	BBJMLRIPOSIGEM-MSXFZWOLSA-N	461.470	4.346	30	40	JIEB	
N#Cc1ccc(OC[C@@H](O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1	12511548	LTHINKGHTZSXCQ-HXUWFJFHSA-N	463.950	4.386	30	40	JIEB	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1	12652052	QUYNUFCCMOEDBD-MUUNZHRXSA-N	499.615	4.394	30	40	JIEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)cc2)c1	13569549	ZFORVIAWPVMFFV-AREMUKBSSA-N	485.584	4.499	30	40	JIEB	
CCCCCCO[C@@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)/C1=C/Nc1ccc(C(=O)O)c(O)c1	16638196	CMYDGBUCZNGKMD-IUZFBFHQSA-N	456.451	4.493	30	40	JIEB	
C=CCn1c(SCc2nc(-c3ccc(SC)cc3)no2)nc2cc3c(cc2c1=O)OCO3	33130622	DJJHCDCOLAWKNP-UHFFFAOYSA-N	466.544	4.375	30	40	JIEB	
CSCC[C@H](NC(=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(=O)O	35361841	ANTSSEGIZVIIFB-QQPCTCJJSA-N	492.682	4.005	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1	100253404	DLUOBCVYMOFHFQ-PMDYYOJLSA-N	494.310	4.017	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1Cl	102865100	BYWWLBXZRYDMGK-MRJHHRETSA-N	469.900	4.196	30	40	JIEB	
CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1	104359465	IWMBOBWZIXLKLY-BKRWRTPSSA-N	453.564	4.225	30	40	JIEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	218674012	WSVMNEYJFNUUHD-BBTUJRGHSA-N	470.374	4.396	30	40	JIEB	
O=C(COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br)Nc1ccc(F)cc1	408914372	XSKZWSLSYBWNKV-VROXFSQNSA-N	488.273	4.355	30	40	JIEB	
C#CCOc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409033851	GGTKZNNENWONAF-FINSYCMTSA-N	498.136	4.026	30	40	JIEB	
COc1ccc(/N=C2/S[C@H](Cc3cc(OC)c(OC)cc3Br)C(=O)N2C)cc1	409142836	CPCXLKCEOBYEHV-HYHOCUEZSA-N	465.369	4.279	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC	409291594	QHTXYJJREFIZKU-UHFFFAOYSA-N	454.324	4.185	30	40	JIEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408712	KZHIYZMOCPOLCP-YTRXEQFWSA-N	491.887	4.008	30	40	JIEB	
CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050087	VGISVTXWMYRYNY-FQEVSTJZSA-N	469.460	4.301	30	40	JIEB	biogenic
CCOc1ccc2nc(N=C(NC(=O)c3ccccc3)NC(=O)c3ccccc3)nc(C)c2c1	2294663	DTNGTIJRHOSRSO-UHFFFAOYSA-N	453.502	4.184	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	9160615	JTBSIKFGGOFLGC-VWLOTQADSA-N	478.589	4.022	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9412556	OPHZTNCRQDEMQP-QHCPKHFHSA-N	481.549	4.160	30	40	JIEB	
CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(/N=C/c3c(Cl)cccc3Cl)CC(=O)N21	15953656	GWTHSZQIRBQCSV-ZKAWIHBPSA-N	455.345	4.339	30	40	JIEB	
O=[N+]([O-])c1ccc(/C=N/Nc2nnc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1	17418230	UEFMURWQWOUWFY-RNIAWFEPSA-N	456.422	4.338	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1	20150187	UVPLNGFZTMLTFR-HXUWFJFHSA-N	469.335	4.335	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1	20329891	FBELGJLANADHCE-VWLOTQADSA-N	478.589	4.330	30	40	JIEB	
CC(C)n1cc(C(=O)c2ccccc2OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(C#N)c1=O	25391930	NDHSFUQVVMEWCI-UHFFFAOYSA-N	497.595	4.392	30	40	JIEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)c3ccco3)c1)=C2	79190913	SFACECMTRRATDB-UHFFFAOYSA-N	460.486	4.289	30	40	JIEB	biogenic
CCCCCCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S	97946676	DYQHIRPAMGJVCT-JFPYRBRCSA-N	486.663	4.457	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(S(C)(=O)=O)ccc21	100874565	VIBTWWMAMRRRQV-VHXPQNKSSA-N	452.557	4.195	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1	102543166	XIHCPGZJCFDIHP-YDJIHCHBSA-N	450.516	4.491	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O	252679477	NAEFEKWELWZJIA-XTKPWYKKSA-N	485.621	4.286	30	40	JIEB	
CCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccccc1	408915776	ZYRYACMTGVNVER-RERTVAKNSA-N	452.536	4.445	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(Br)c2)C1=O	409051946	DWHWBPTXESOPGT-ATVHPVEESA-N	488.359	4.319	30	40	JIEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O	409299297	PSRTXDUDMGAPNK-UHFFFAOYSA-N	456.340	4.436	30	40	JIEB	
O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1	409352949	ZRCHYGHPCVKDBM-UFWORHAWSA-N	466.338	4.131	30	40	JIEB	
C=CCOc1c(OCC)cc(C(OC(C)=O)OC(C)=O)c(Br)c1Br	2799647	AIZALEUZTUXGCK-UHFFFAOYSA-N	466.122	4.300	30	40	JIEB	
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O	15709097	DGAWNTUPABECNS-MRAHTYGOSA-N	484.666	4.067	30	40	JIEB	biogenic,in-vitro
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	20289180	WAFJKTQAKZIVIQ-NIYFSFCBSA-N	491.632	4.386	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(O)cc1	20290360	UQFNYTGYILMIJY-OSPHWJPCSA-N	464.562	4.026	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)c1	20310052	VGFWRBSBPLUIQI-XMMPIXPASA-N	466.578	4.328	30	40	JIEB	
COC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1	20575818	UOKBXMXBSYYZNA-UNOMPAQXSA-N	472.519	4.160	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	32508144	WEQYYFRULRTIIJ-WNJSPFFUSA-N	458.605	4.057	30	40	JIEB	
C[C@@H](OC(=O)CCCOc1cccc(Br)c1)C(=O)N(CCC#N)c1ccccc1	36204240	HORSTMISGRLWLC-QGZVFWFLSA-N	459.340	4.487	30	40	JIEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)C1=O	58882345	RUARYSQVTUWFPL-UQQQWYQISA-N	482.536	4.259	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	408767124	VYNUMGFSKXBGOR-MOYUQDPVSA-N	462.933	4.315	30	40	JIEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1O	409135177	VNDWYUIOINCVTD-CHHVJCJISA-N	467.728	4.217	30	40	JIEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1	2440749	QKSFVDMCYSMFOC-NRFANRHFSA-N	475.599	4.056	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	4762721	XPNVYAOLPOXRMS-YCASGBEESA-N	496.560	4.474	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1	9008255	BSSZHVWZDHNAEV-XMMPIXPASA-N	460.578	4.296	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1	9359643	RRMKLRJOOHZCKF-QHCPKHFHSA-N	452.551	4.101	30	40	JIEB	
O=C(CO/N=C/c1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9452887	OAUJDBBJBWESPX-DHRITJCHSA-N	497.404	4.233	30	40	JIEB	
N#Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1	12927187	WYQQRJKTPOQTNE-QGZVFWFLSA-N	482.359	4.199	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C)c(C)c2)cc(OC)c1OC	18198215	OYZYLFOZVIGDCW-BXKMTCNYSA-N	460.534	4.336	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Br)c1	20150034	JSRZSLXARGOZEX-SFHVURJKSA-N	492.439	4.443	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CN3CCOCC3)cc2)nnc1-c1cc2ccccc2o1	20416232	TYTZECRBOVJTGN-UHFFFAOYSA-N	489.601	4.440	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O	35898287	OOIRTAPAFWUPGL-ZPDQPEGFSA-N	499.947	4.013	30	40	JIEB	
COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCn1ccnc1	97969677	IJSPZYHHOSGQSJ-QHCPKHFHSA-N	457.486	4.307	30	40	JIEB	
CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(nnc2-c2ccc(C)cc2)S1	101042247	KQBRZKQXPYRNAY-UHFFFAOYSA-N	463.519	4.490	30	40	JIEB	
COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc(Br)c1O	101140831	NAFVCSVHYPGXHC-UHFFFAOYSA-N	494.345	4.367	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1	101502798	PTMLWDRYLIJHQL-HOGKFDNTSA-N	475.432	4.319	30	40	JIEB	
COc1cc(/C=N/n2c(S)nnc(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1	408815232	USYUVMNXKQYBGL-LSFURLLWSA-N	451.335	4.012	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/NS(=O)(=O)c3ccccc3)cc2Cl)cc1	408892725	CBEVPSHXLQKXDQ-YDZHTSKRSA-N	499.397	4.382	30	40	JIEB	
Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408964121	BTLULPMAYZOHCD-UUYOSTAYSA-N	479.343	4.097	30	40	JIEB	
COC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	1531385379	HHVPPFJZHGQCSA-LGJNPRDNSA-N	492.875	4.059	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Br)C(=O)N2C)cc1	2214152	DOLWMVFIGALUFM-XQGMVTDFSA-N	491.363	4.487	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1	8894879	ZIGZCRNBKDZOJS-JOCHJYFZSA-N	476.485	4.348	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@@H](C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1	9128528	YMLIQWJLZASIQC-SNVBAGLBSA-N	479.678	4.253	30	40	JIEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9291702	PCXHCWDUOXISRW-BVZFJXPGSA-N	471.557	4.438	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	9350874	JRKYUSVCIWYLOX-HSZRJFAPSA-N	499.560	4.114	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCc3cccs3)Cc3cccs3)CC2)cc1	9531147	AQVDBMUJOCPQIQ-UHFFFAOYSA-N	499.683	4.353	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1	13505811	LORJQICPPRRGEL-HSZRJFAPSA-N	472.973	4.170	30	40	JIEB	
Cc1ccc(NC(=O)CON=C2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCCCCC1	15982389	FPVNFJWIAIFKDW-UHFFFAOYSA-N	473.639	4.327	30	40	JIEB	
C#CCOc1ccc(N(C)C(=O)[C@@H]2CCC[C@@H](C(=O)N(C)c3ccc(OCC#C)cc3)C2)cc1	72273242	BXSVXGXYIKMKCW-FGZHOGPDSA-N	458.558	4.143	30	40	JIEB	
COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	104082810	SWIZCIPHBXHUKS-MRJHHRETSA-N	475.413	4.138	30	40	JIEB	
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Cl)c1OCc1ccccc1C#N	107590110	WFHLGKRGIOHZTH-DJKKODMXSA-N	491.887	4.054	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(I)c1	408841764	KXROLSMRNNSDRA-GOSISDBHSA-N	487.293	4.128	30	40	JIEB	
Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1	2264681	LVSMWXARYHPGMS-JFLMPSFJSA-N	455.543	4.499	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2scc(C3CC3)c2C(=O)OCC)nc2ccccc2c1=O	2629764	QBVPMVCZUFIKAX-UHFFFAOYSA-N	469.588	4.429	30	40	JIEB	
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]3CC[C@@]12C	4743628	WGYLYGDCAAABJO-NMGLBLGRSA-N	462.558	4.099	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccs1	4763742	SYBRBABYWVSVAT-ZTWLPKFNSA-N	481.570	4.113	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cc(OC)ccc1OC	8836911	NGHHEXAUKXHUHQ-SBXHHDGASA-N	478.545	4.214	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H](c2cccs2)N(C)C)ccc1O	9130564	LFXSXNZTPUBJIV-YCRPNKLZSA-N	484.599	4.405	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	9357309	DHRTWNFSPLLZCT-NSYGIPOTSA-N	493.556	4.198	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2OC)cc1	9361073	JKBNAZDJNMRAPJ-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)c(OC)c1	9373085	OSEJHEPKODAYRN-ZVHZXABRSA-N	484.534	4.476	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)c(OC)c1	10035392	NQQBLCCDGKQWRU-RCDICMHDSA-N	481.350	4.474	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(OC)ccc3ccccc23)c([N+](=O)[O-])c1	12561303	IWQNPROWEKMBNH-HZHRSRAPSA-N	456.524	4.233	30	40	JIEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccccc1	12786147	ZNKOEQLRBOJJJI-WNMDNWPKSA-N	473.554	4.254	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@]34[C@H]1CC[C@@H](C)[C@@H]3CC[C@@]1(C)O[C@H]14)CC2	12866856	CQJFZXWCWINNNN-CCRUQSASSA-N	455.595	4.148	30	40	JIEB	biogenic
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4cccnc4)nc3c21	13574252	YOHAXIDAPDFMKJ-FQEVSTJZSA-N	453.502	4.362	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	18114679	ZZCXNETWKCOBOZ-RUZDIDTESA-N	462.590	4.419	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	19943833	UHZKAJWBEKWXFW-LHSJRXKWSA-N	469.559	4.309	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)oc2c1	20622150	CPDRKQPUJLHSIA-UHFFFAOYSA-N	460.574	4.333	30	40	JIEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506546	RQWPNRQNMWCVCA-XLIJVKMNSA-N	488.475	4.372	30	40	JIEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(Cl)cc1	105757695	ZZWWVQIFISFPRT-XMVGPFMNSA-N	491.997	4.354	30	40	JIEB	
N#Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1	226003212	NILTYMQAMTZHFK-UHFFFAOYSA-N	453.951	4.084	30	40	JIEB	
C[C@@H]1CC(=O)N=N[C@H]1c1ccc(NCC(C)(C)NC[C@@H](O)COc2cc(Cl)ccc2C#N)cc1	263589304	ICQFGAKVDMAKCK-QVJSAIJNSA-N	484.000	4.491	30	40	JIEB	
CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1OCC(=O)O	408749757	TUYUUCOFEYCFOZ-CAOOACKPSA-N	477.882	4.002	30	40	JIEB	
C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	409047640	PCHOLJZENFSXDL-OQLLNIDSSA-N	462.245	4.133	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OC	409070039	ZIFJHMRQINZWNM-SFQUDFHCSA-N	454.910	4.451	30	40	JIEB	
CC(C)(C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408820	RSHPGSNMZOWCFK-KUDNYVPYSA-N	451.748	4.421	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OCC)cc1	1531245183	QWMUZUJYUHPFML-PVLQNKMRSA-N	486.366	4.324	30	40	JIEB	
COc1cccc([C@H]2C[C@H](N(C)C(=O)C3CC4(C3)CN(C(=O)OC(C)(C)C)C[C@@H]4C#N)C2)c1	1639015747	JDJUKCWBLPLPKH-DTNBOEMFSA-N	453.583	4.186	30	40	JIEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1	2245034	VYWDCAROHMKGPT-KBVAKVRCSA-N	494.555	4.386	30	40	JIEB	
CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCC(=O)OC	8811954	YATIQEJWRRVQQD-LSHDLFTRSA-N	455.736	4.177	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	9339993	BOBKWELIDPSVDG-VWLOTQADSA-N	496.604	4.274	30	40	JIEB	biogenic
CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1cccc(F)c1	9514043	QBYUODIUPGTILK-VGLIXDPASA-N	483.306	4.020	30	40	JIEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1	10727343	NGGYOMDNVSPGCI-UHFFFAOYSA-N	480.521	4.087	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	12824694	UTELCUZHXPQQNB-HKUYNNGSSA-N	482.631	4.153	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	14133353	GIKJIJRHLXYPBU-UHFFFAOYSA-N	466.563	4.259	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC	20230080	AUMQNDPHOUUSNX-XMMPIXPASA-N	466.578	4.322	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cc(OC)ccc1OC	20569576	JVBYNLMAIJIRMF-LIAVLPADSA-N	497.588	4.193	30	40	JIEB	
CCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1(F)[C@@]3(C)C=CC(=O)C=C3[C@@H](F)C[C@@]21C	21981445	DMWCSAVXMKLWAL-GGIPCCRPSA-N	478.576	4.470	30	40	JIEB	
N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)COc2ccccc2)CC1	33011570	WTIUPAVSXQJDJH-UHFFFAOYSA-N	484.512	4.113	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	102169894	SWXSAXJLOBHEGK-NPJIAGGLSA-N	496.579	4.005	30	40	JIEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1Cc1cccnc1	104197830	RGEHZQZVZAZRCF-NXLSWJSLSA-N	458.514	4.419	30	40	JIEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1	408681906	VVQFYHBQQKFWSI-UHFFFAOYSA-N	468.531	4.322	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	409353205	ZCOHVGWPMMCLPS-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)NC(=O)CO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42	524729560	YKZHZDIJCYRPJP-WMJDFPJUSA-O	482.560	4.235	30	40	JIEB	biogenic
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)=O	1531326639	QMPPLAGCFSUFPF-MIDUAYCOSA-N	487.310	4.388	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12	707349	IIDIQRVWHGMZOE-OBBBYGQCSA-N	472.338	4.373	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4766405	OHUIPELXQNKFEU-RUHLTRSKSA-N	469.578	4.430	30	40	JIEB	
COc1cccc(C(=O)/N=C(/NCCc2c[nH]c3cc(OC)ccc23)Nc2nc(C)cc(C)n2)c1	8758417	KLWCCLPABPRUCO-UHFFFAOYSA-N	472.549	4.033	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	9046387	IMPZRANNKGWONT-MOBKVPTQSA-N	472.607	4.309	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc2c1C	9344232	ZOAYMDZZECZFCR-UHFFFAOYSA-N	464.537	4.395	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	12320077	XVPRMBMIFSKYIR-AMOXOZGRSA-N	497.588	4.280	30	40	JIEB	
O=C(/N=C/NNc1ccccc1F)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	12338541	VAHZSNZQNQXUMW-UHFFFAOYSA-N	453.314	4.493	30	40	JIEB	
Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cc(C#N)ccn4)CC3)c2c1C	12926957	QLUXKNSIWILRFH-UHFFFAOYSA-N	461.639	4.133	30	40	JIEB	
N#Cc1c(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCCCC2	14328395	RGTLZDNHCCHHCZ-UHFFFAOYSA-N	479.602	4.193	30	40	JIEB	
COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2[C@H](C)N2CCCCC2)cc1	22333771	MQTXRVRDCXVSES-SFHVURJKSA-N	476.606	4.425	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	102594519	DCJQGVCUCXDARS-WOOAAIBNSA-N	499.317	4.394	30	40	JIEB	
CC[C@H](C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	118917841	QTVVDEMXBHHAHC-ZJOYFJNASA-N	474.638	4.015	30	40	JIEB	
CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O	409244671	HCEMTKVGWLVXSX-VCHYOVAHSA-N	470.323	4.211	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(Cl)c1	1531326474	JZEOCAXFXTXKHE-BHGWPJFGSA-N	492.757	4.199	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O	3334456	JCCGGECCYUNOQY-UHFFFAOYSA-N	494.290	4.461	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(F)cc1	4788158	DZNITCGRXNMZGH-OTPBECDQSA-N	455.526	4.315	30	40	JIEB	
COc1cc(/C=N/N=C2\NC(=O)[C@H](Cc3cc(C(F)(F)F)ccc3Cl)S2)ccc1O	8763710	KCLTWTMZJQLDRZ-MLSHRIESSA-N	457.861	4.237	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1	8831557	JBKNVSLBZFLSES-ZDUSSCGKSA-N	469.592	4.380	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Cl)c1	9184987	UBXXWDDWKMMHJZ-HFEWCJDKSA-N	466.969	4.060	30	40	JIEB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OCC)c3)C2=O)cc1	9601102	WGLVKXMSLPNYQD-STZFKDTASA-N	481.530	4.061	30	40	JIEB	
CCOc1cc(/C=C/C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc(Cl)c1OC	9670692	IJLUGRVYSUGQQO-BJMVGYQFSA-N	460.889	4.390	30	40	JIEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC#N	12364239	MZPPJSBXUPKUML-ODLFYWEKSA-N	471.922	4.316	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(F)c2)cc1	16733132	PMBUYKMWXATDBV-HSZRJFAPSA-N	452.526	4.311	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1	20290902	HVJBBFULTIOLEP-VWLOTQADSA-N	494.588	4.167	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309991	GTZJFKAKFMOKIX-XMMPIXPASA-N	464.562	4.104	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1	20326005	CLBKENZEWUDLKC-VWLOTQADSA-N	494.588	4.167	30	40	JIEB	
CCC[C@H](CNC(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1ccc(Cl)cc1Cl	22988458	JWEFRUXXQRSAJQ-MRXNPFEDSA-N	492.403	4.346	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1	59566465	BYYCDBFXZDDWCT-OTZYPNAKSA-N	458.474	4.060	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O	409076860	CONHEBDJFRQGAH-UYRXBGFRSA-N	455.507	4.362	30	40	JIEB	
CCOc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC	409149631	LPRPMAKKMWRDRG-SVRLOUJDSA-N	452.510	4.320	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3[C@@H]1CC=CCC1)C2=O	524731389	VOLRJHRSNSSPDQ-VKALNGJKSA-N	471.937	4.027	30	40	JIEB	biogenic
COC(=O)[C@](NC(=O)Nc1sc2c(c1C#N)CCCC2)(Oc1ccc(F)cc1)C(F)(F)F	3669040	YFEOYGIBLXQNPQ-IBGZPJMESA-N	471.432	4.270	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	8740814	KSPVNYCBTMUVCF-IBGZPJMESA-N	469.837	4.336	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)c(C#N)c1C	8748545	KMDMMRWOSVRRAO-UHFFFAOYSA-N	467.576	4.247	30	40	JIEB	
CC1(C)SC(=S)N(/N=C/c2ccc([N+](=O)[O-])cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951450	OBIGHELMDKGMKK-MBTVCVBTSA-N	490.523	4.199	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)c1ccc(C#N)cc1	9095792	QWLCMZLPBBPRCL-UHFFFAOYSA-N	496.390	4.003	30	40	JIEB	
Cn1c(CNC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)nc2ccccc21	12559369	QJOBDRBBVHVKGM-UHFFFAOYSA-N	455.543	4.106	30	40	JIEB	
Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccc(I)cc1	12655389	XZWFFYSWWCFMKP-UHFFFAOYSA-N	481.677	4.385	30	40	JIEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(-c3nc4c(Cl)cccc4[nH]3)cc2)cc1	78737188	PECRMKQPENHQGL-UHFFFAOYSA-N	464.934	4.308	30	40	JIEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4c(C)cccc4[N+](=O)[O-])C3=O)n2)cc1	100006038	JNZBKNCFTFRSOM-CLCOLTQESA-N	450.480	4.226	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102540962	QOYGBSQZMOBFRX-JBCNATCCSA-N	487.940	4.020	30	40	JIEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	102594525	DCJQGVCUCXDARS-LFVOPCPISA-N	499.317	4.394	30	40	JIEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccnc1	170196676	TYSUWMXVHXRGLA-LJQANCHMSA-N	459.340	4.238	30	40	JIEB	
CCOc1cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	408563837	BBHYHVVRHRJGFH-SIAMXGDJSA-N	498.539	4.104	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(N)=O)c3c(CC)cccc23)C1=O	409134554	SCNWKVHXHVWDRU-MOSHPQCFSA-N	475.570	4.233	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	2727165	XPDIMBXQCDBYTG-XDHUDOTRSA-N	481.570	4.418	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O	4764434	JETLWVKSVWTZGC-OACQNMCBSA-N	491.968	4.009	30	40	JIEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)s1	9510376	BUYBRCKGSKNPEL-WLRWDXFRSA-N	451.479	4.092	30	40	JIEB	
Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c2Cl)cc1	9671157	DABLQEWIDCXDAN-UHFFFAOYSA-N	468.916	4.444	30	40	JIEB	
C=CCn1c(SCC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)nc2cc(Cl)ccc2c1=O	11501400	SAKYMKAVODWJEO-UHFFFAOYSA-N	459.955	4.333	30	40	JIEB	
C[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1	15022525	PGVMADCXBDRGPQ-AWEZNQCLSA-N	470.845	4.245	30	40	JIEB	
C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O	15709094	DGAWNTUPABECNS-ZQFPJLCMSA-N	484.666	4.067	30	40	JIEB	biogenic,in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(C)C)cc2)cc1OC	18198980	CMNCIQFMVBICNW-KOSHJBKYSA-N	459.550	4.417	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1	20290913	JDYCMYCXQACCES-OSPHWJPCSA-N	464.562	4.026	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)c1	32507605	YRRQMTHMIMVKSD-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	35877298	RZROCUYZRCVMSS-MJWYBRSISA-N	478.010	4.249	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1	102884297	DGJHWZNPSABGEI-YDJIHCHBSA-N	450.516	4.403	30	40	JIEB	
O=C1c2cccc3cccc(c23)C(=O)N1CCOS(=O)(=O)c1ccc2c3c(cccc13)CC2	226861937	ZHKMIGCWULWBFB-UHFFFAOYSA-N	457.507	4.093	30	40	JIEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409350040	SIWNDGJWZYWKES-HSZRJFAPSA-N	477.634	4.042	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)ccc1OC	863411	DJGONRQFWGATQI-QLXKLKPCSA-N	493.556	4.256	30	40	JIEB	
Cc1cc(/C=N/NC(=S)Nc2ccccc2)c(O)c(/C=N/NC(=S)Nc2ccccc2)c1	2262185	OUAHOTCVVONHBZ-KOJZRSEWSA-N	462.604	4.342	30	40	JIEB	
COCCCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1ccc(Cl)cc1	3432326	WBDOQYUHPGMWFG-UHFFFAOYSA-N	480.981	4.161	30	40	JIEB	
O=c1[nH]ncc(N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1Br	6143400	RRWVOLNCFUCEOS-ZVBGSRNCSA-N	478.144	4.320	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C	8738557	HCZSUVZZLOISDH-KRWDZBQOSA-N	470.478	4.452	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccccc1	8834770	MNAFBVOHZAJBQE-INOOMSPWSA-N	472.610	4.262	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9461142	YTLCURQIZPRPKS-HXUWFJFHSA-N	454.866	4.437	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc(OC)c(OC)c2OC)cc1	12390561	AVSXJGRPRLYXLD-QKKBWIMNSA-N	478.505	4.084	30	40	JIEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635145	SHZAUBNSWCPJAX-XZHYIPMRSA-N	471.442	4.021	30	40	JIEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc2ccccc12	33782117	ZHHMJJJNWPNUTH-UHFFFAOYSA-N	489.576	4.460	30	40	JIEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCN(Cc4ccccc4)CC3)c2)c1	59040724	SUFCGHGGCFCKHL-UHFFFAOYSA-N	453.542	4.223	30	40	JIEB	
COc1ccc(-c2cnc(-n3nc(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3O)s2)cc1	100553785	YKRYGMUMLGGXKD-NQIIRXRSSA-N	493.976	4.429	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cc(OC)c(Cl)cc1OC	100972116	ODIYZGKYUIILJP-IWZUTMLHSA-N	491.953	4.036	30	40	JIEB	
Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O	101650151	SNVZLJDZHXOBOX-UMIVRTMYSA-N	493.370	4.498	30	40	JIEB	
COc1ccccc1/N=C(\S)N(Cc1c(C)nn(C)c1C)[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O	101719621	QTFCIFOXKDGNJD-JOCHJYFZSA-N	491.617	4.106	30	40	JIEB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1	222615521	ONJNWTAKQUATAR-UHFFFAOYSA-N	481.618	4.413	30	40	JIEB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1	222737084	CYVAGUCMAJGFMH-UHFFFAOYSA-N	477.542	4.069	30	40	JIEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC[C@H](CC)CCCC)S1(=O)=O	260846299	LBCNACGFBCHOBA-QGZVFWFLSA-N	450.601	4.103	30	40	JIEB	
COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OCc1ccc(Cl)cc1Cl	408868644	ANEUWEFBLZIMRR-DNTJNYDQSA-N	482.183	4.227	30	40	JIEB	
N#Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21	408917831	BTFRRMRKQKHVQA-LQDNNDEMSA-N	455.311	4.461	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O	409084976	YORKDEVSGBIQPK-MOSHPQCFSA-N	485.533	4.371	30	40	JIEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1O	409282469	ORQSMYMFCKFVKE-UHFFFAOYSA-N	471.469	4.423	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O	409297218	KRICGBABZFLJHN-UHFFFAOYSA-N	481.144	4.080	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	409355688	DGNPLYUPGBASEB-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
CSc1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3cc(C)ccc3C)c2=O)cc1	3299786	PLADWFKPCOUCEG-RXTWNLTASA-N	462.640	4.356	30	40	JIEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	8439937	FMSBFEZBPRWTII-NRFANRHFSA-N	458.426	4.384	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N=c1s/c(=C/c3cccc(Br)c3)c(=O)n1[C@@H]2c1ccccc1	8700755	QPTXXLFOCAOWFC-FNUHDPNESA-N	493.426	4.367	30	40	JIEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2scc(-c3cccs3)c2c1=O	9283454	FHVQIPBRCWIIOA-UHFFFAOYSA-N	462.622	4.089	30	40	JIEB	
C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1nn(C)c(=O)c2ccccc12	9466992	WUNLSDXDDTXTAF-UHFFFAOYSA-N	453.542	4.383	30	40	JIEB	
Cc1sc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c(C#N)c1C	12490919	WXSAZKRDLAWXKV-UHFFFAOYSA-N	454.606	4.499	30	40	JIEB	
C=CCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C	13505640	SJWSEBVFJJITQR-HSZRJFAPSA-N	468.623	4.293	30	40	JIEB	
C=CCn1c(=O)c(CCC(=O)Nc2ccc(NC(C)=O)cc2)nc2cc(C(F)(F)F)ccc21	13592766	AAPUPRIRGDGTKJ-UHFFFAOYSA-N	458.440	4.131	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	15952847	SEDIYFLCPNQLEM-VZDNWZCBSA-N	463.530	4.166	30	40	JIEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(C)c(Br)c3)c3ccccc32)CC1	19831028	LZPFVHDVGSVHDV-ROMGYVFFSA-N	484.394	4.458	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C	19928721	KVEOYIUSCDJSFF-HSZRJFAPSA-N	454.542	4.453	30	40	JIEB	
C=CCn1c(Cc2csc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)n2)n[nH]c1=S	23041926	FQOGSBXUYHFWTD-UHFFFAOYSA-N	481.607	4.170	30	40	JIEB	
N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1	29093639	GKQLSWWOLXYRST-QFIPXVFZSA-N	499.442	4.452	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1C	33613241	CNKVFDBLGAPZOH-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)nc1	36993346	TWPUTLBPPANWLP-GFPZRUSRSA-N	450.564	4.452	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310519	OQOPMECULCNCCW-ORQAUUSJSA-N	472.632	4.018	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O	102436166	QFNWZSPHPRBAOU-NXLSWJSLSA-N	483.561	4.202	30	40	JIEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1	102861173	NNUOVDOYJUQADF-WZLGSTDNSA-N	465.546	4.257	30	40	JIEB	
CCN(CC)S(=O)(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)COc2cccc(F)c2)cc1	102957854	SLKGMKVVTWSRQQ-BYCLXTJYSA-N	495.576	4.229	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	105423089	WVKNGKBEFURGMZ-KQCXJDMFSA-N	487.512	4.104	30	40	JIEB	
N#Cc1ccccc1COc1ccccc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408565488	KZJVWINTGUGMRU-DTOIDXSMSA-N	480.524	4.192	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	408809557	HVKCDLOWLYHEMH-LDADJPATSA-N	470.909	4.369	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)NC2=O)cc1OCC	408816742	UMMWWHAXGGGOTH-UYRXBGFRSA-N	470.934	4.429	30	40	JIEB	
O=C(O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br	408931715	PIGHJAMWFVNQMW-SSDVNMTOSA-N	453.720	4.153	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)OC)c3ccccc23)C1=O	409145914	RFKKORGQSXXCMJ-BKUYFWCQSA-N	492.553	4.367	30	40	JIEB	
CC(C)Oc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1	409158070	KBVMYSPSZXZQIL-JUMVDPBBSA-N	465.575	4.180	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)O)c1	1531304745	YEIYFQZRHOWMBU-QYMMWASNSA-N	472.339	4.407	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cc(OC)c(OC)cc2OC)C1=O	1177320	BCFGYQUPRLINLB-UDWIEESQSA-N	471.531	4.265	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nnc1-c1ccncc1	1225115	MDHFWLWEHQUKDE-UHFFFAOYSA-N	490.545	4.111	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	1462064	SOLZCLZVKZBBPR-HXUWFJFHSA-N	466.515	4.429	30	40	JIEB	
CCC[C@@H]1S/C(=N\N=C\c2ccccc2OS(=O)(=O)c2ccc(Cl)c(Cl)c2)NC1=O	2157649	YLJWQLIHRXFTBY-CBVHTYNASA-N	486.402	4.483	30	40	JIEB	
CCOC(=O)CNC(=NOC(=O)c1cc(Cl)nc(Cl)c1)c1c(Cl)cccc1Cl	2581901	SHZRXRCOAMWZAC-UHFFFAOYSA-N	465.120	4.367	30	40	JIEB	
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3c1ccc(Oc2ccccc2)cc1	2624912	QDZIMDUIFCMWMW-UHFFFAOYSA-N	477.528	4.279	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1	2674101	XDPZRTZZFOLITE-DLBZZEGUSA-N	463.571	4.371	30	40	JIEB	biogenic
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	9328284	RSWHORSISVBVLK-CQSZACIVSA-N	453.955	4.289	30	40	JIEB	
COc1ccc(CCn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccccn2)cc1	9345120	MUISVVVRNCDMJT-OCSSWDANSA-N	489.539	4.131	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(Cc2ccco2)c1C	9749655	LVTDOTRKJSIJRQ-JOCHJYFZSA-N	460.534	4.165	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	13552317	DMYGJLUYKUMYRD-QFIPXVFZSA-N	468.506	4.307	30	40	JIEB	
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2	17287198	XOWWKJAJPSVRHI-SFHVURJKSA-N	455.580	4.490	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O	20443479	YVMRSYLIUPGFQA-DEOSSOPVSA-N	482.577	4.108	30	40	JIEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1	226668840	LDUMHHQYGHDMDV-GEGXGADVSA-N	477.358	4.415	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1ccc(Br)cc1	254309748	ZAWPPHRWVHMZSZ-SNHGZMDHSA-N	451.320	4.169	30	40	JIEB	
C#CCOc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409310418	UQSKSEAXLBZPTO-CQSZACIVSA-N	483.322	4.475	30	40	JIEB	
COC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409408295	XKTRPDMGXBWYEJ-UHFFFAOYSA-N	492.875	4.059	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(OC)c1	1531276666	NHVNJSVOHCOOLM-DKZNWEEVSA-N	488.338	4.027	30	40	JIEB	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc2c(c1)OCO2	3177757	JCPDEHPEGVOWCB-UHFFFAOYSA-N	456.321	4.018	30	40	JIEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1	9008260	VPSNRUMRBUKVMR-QHCPKHFHSA-N	474.605	4.389	30	40	JIEB	
C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1	9042074	JGBBUXCVILTCGN-GFCCVEGCSA-N	455.337	4.190	30	40	JIEB	
COCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccccc1	9720581	BZRDHTRFJSIGLX-RDTAYAABSA-N	463.353	4.414	30	40	JIEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3[N+](=O)[O-])nc(N3CCCCCC3)n2)cc1	12375313	TZDMVCWPFBSAHD-HAHDFKILSA-N	477.485	4.258	30	40	JIEB	
CCOC(=O)C[C@](C)(O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	12660599	BSEFGIOFPADDGU-GACYVWNPSA-N	460.611	4.333	30	40	JIEB	biogenic
C[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccccc1	12801654	CHRNBYHHJJMWFD-SFHVURJKSA-N	454.555	4.269	30	40	JIEB	
CCCCCCO[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)/C1=C/Nc1ccc(C(=O)O)c(O)c1	16638199	CMYDGBUCZNGKMD-ZLKNRPIFSA-N	456.451	4.493	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16741343	RZBZVPZCCBXMFW-XMMPIXPASA-N	474.513	4.276	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)cc(OC)c1OC	18197806	BJGCNFDIJAUFKP-JLCFBVMHSA-N	466.925	4.373	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1	22562700	CMYDYTAEGBHFRP-CUFOLSQRSA-N	456.520	4.123	30	40	JIEB	
O=C(O)COc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1Cl	59302134	VARDPYDBTYMDIY-NVNXTCNLSA-N	467.728	4.458	30	40	JIEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302281	NPNGCNNTRDDMRV-WHFQQUSYSA-N	479.023	4.144	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OC(C)C	102706799	SAFCCBMWHWWPSG-ZHHPLPSFSA-N	454.542	4.295	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102881520	DABSUKRXVBLLPF-HOGKFDNTSA-N	459.458	4.405	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102932959	RGVOPAUBLMHEMU-HOGKFDNTSA-N	481.936	4.066	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	205709803	YLYKUGVLFPRQFS-OQLLNIDSSA-N	470.341	4.010	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)OC)S2)cc1	408759472	FQFSUIMDPIQPCV-WQRHYEAKSA-N	475.364	4.455	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(Cl)c2)C1=O	409003935	VZQDAVOGGWAIEH-PDGQHHTCSA-N	473.934	4.435	30	40	JIEB	
N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)o1	409207233	UENMUWFPCGFGKB-LFVJCYFKSA-N	498.564	4.203	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1C	409338213	FVPQGGJCHIPTSQ-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccccc2)c([N+](=O)[O-])c1	409361054	PVWNKBBCNCPJQP-UHFFFAOYSA-N	495.289	4.234	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1	4005037	IAICLGQBMSDLQQ-IGUJJWBZSA-N	480.605	4.242	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(F)cc1	4788134	DZNITCGRXNMZGH-JEWAVWJGSA-N	455.526	4.315	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C	8920952	FAQZTVJKEDQSKO-LJQANCHMSA-N	496.516	4.477	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(CC)CC)cc1	9007721	LSBAVAOENYTQQO-KQAPWQHSSA-N	490.604	4.195	30	40	JIEB	
CCCCCOc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	13577345	XBTWHVPJTRAMNS-FQEVSTJZSA-N	475.574	4.278	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(I)cc1	13897156	GMKCHHNWNVFKLJ-VGLIXDPASA-N	483.306	4.020	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl	20609418	ZMNPDTCLQHCNDW-HIIUDZQISA-N	452.334	4.170	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1Cl	35877253	GMPYZYJHQCCNGQ-PHEKWQANSA-N	452.334	4.170	30	40	JIEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1	100951290	BPYCPIJCFXIPSM-SFHVURJKSA-N	469.563	4.009	30	40	JIEB	
CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975474	MHHFFRCLGPYAKU-OIAJMNCSSA-N	466.009	4.391	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303730	QTBFDBBNRDFULX-MGKMZIABSA-N	489.833	4.491	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1	102706638	ZLQQXQRXGKUQGY-NPJIAGGLSA-N	480.605	4.499	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102883852	MWKUILXNZBERSD-MRJHHRETSA-N	451.548	4.245	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1	102893929	HBBCAIOEWJQLRB-SBXHHDGASA-N	457.482	4.088	30	40	JIEB	
C#Cc1cccc(/N=c2\scc(-c3ccc4c(c3)CC(=O)N4)n2Cc2c(C)cc(C)[nH]c2=O)c1	103826405	ZSBRHFWMZPXCHS-OHYPFYFLSA-N	466.566	4.278	30	40	JIEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1cccc2ccccc12	408759887	NKMYYGAXSRAGAE-FOKLQQMPSA-N	491.354	4.199	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1	408799291	YRXVLNXWMMDFCS-LJQANCHMSA-N	495.329	4.101	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1	408891441	QNJKYUHMBYQNAR-WSDLNYQXSA-N	467.394	4.445	30	40	JIEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(I)c3O)S2)cc1	408963703	OOSJPMWJUYLNHY-VGOFMYFVSA-N	481.271	4.105	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(N2CCCC2)cc1OC	409279809	JWMQHRZDDHUBMI-UHFFFAOYSA-N	485.382	4.221	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c([N+](=O)[O-])c1	409290532	UHCIYHLKUCHHPC-UHFFFAOYSA-N	465.691	4.174	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	409351934	XRPOROXEPVNXQP-GOSISDBHSA-N	470.624	4.087	30	40	JIEB	
COc1ccccc1CN1C(=O)[C@](NC(=O)c2ccco2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2405739	CXVKPOKZMPDMLB-QHCPKHFHSA-N	476.451	4.005	30	40	JIEB	
O=C1C2=C(Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)[C@@H]2c2ccccc2Cl)c2ccccc21	3646512	KVRABQPWDHNEDP-HXUWFJFHSA-N	467.912	4.403	30	40	JIEB	
CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OC)cc1	12653300	FYWJSOVNXDJHAP-HSZRJFAPSA-N	485.584	4.287	30	40	JIEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1	16741275	FFZKCQFDLOOTGA-XMMPIXPASA-N	460.530	4.389	30	40	JIEB	
CCCOc1c(Cl)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	23101396	UYYOELLNLKNOGG-RUDMXATFSA-N	479.982	4.054	30	40	JIEB	
C=CCN1C(=O)/C(=C(\S)N(CC)c2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	96299939	BYPPWDATEMCKEA-LNZAWAQUSA-N	473.645	4.427	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)O)c(OCC)c1	408846385	SEEAQMQLKZBCIC-NRFANRHFSA-N	497.931	4.334	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Br)c1	409294097	LBWBVHADHYLBBP-UHFFFAOYSA-N	471.536	4.471	30	40	JIEB	
NC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl	409298493	OGRSNAKWGWPLRQ-UHFFFAOYSA-N	472.888	4.209	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC	409313292	PELYDBTXCVYMLX-LBPRGKRZSA-N	459.300	4.472	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1	409316989	NHVNJSVOHCOOLM-ZDUSSCGKSA-N	488.338	4.027	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC	409327490	UQBDCDOPOGEKLE-CQSZACIVSA-N	472.339	4.107	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1	409361290	RMXJUYBBSNFYKI-UHFFFAOYSA-N	468.828	4.264	30	40	JIEB	
C#CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531128503	WIOUVTZHOUYQHJ-CFRMEGHHSA-N	483.322	4.259	30	40	JIEB	
CN/C(C)=C(/O)N=C(C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1	1560410023	NZFSKVJCFOJORH-KNHJWXHQSA-N	496.637	4.122	30	40	JIEB	
COc1ccc(OC)c(NC2=C(Cl)C(=O)C(Nc3cc(OC)ccc3OC)=C(Cl)C2=O)c1	1564323	VHKJCYBEVOIVDB-UHFFFAOYSA-N	479.316	4.298	30	40	JIEB	
COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@]34[C@@H](CC[C@@]5(C)O[C@H]53)[C@H](C)CC[C@@H]14)CC2	8918476	CQJFZXWCWINNNN-RWPFGKDSSA-N	455.595	4.148	30	40	JIEB	biogenic
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OC(C)=O)c(OC)c2)C1=O	9721127	XKFGCPCZBBBJRO-MOSHPQCFSA-N	453.516	4.473	30	40	JIEB	
N#C[C@@]1(C(N)=O)[C@@H](c2ccncc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	12428979	HGRMLWFJJBKCES-KSZLKVKMSA-N	472.907	4.120	30	40	JIEB	
Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nnc2N2CCCC2)cc1	12783844	BUNAIWNOZJVGHE-UHFFFAOYSA-N	464.570	4.354	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cc(OC)ccc1OC	13644865	GENRPQLVEMXWHS-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	19938505	CBUCKVOEBHIPQJ-BVZFJXPGSA-N	476.573	4.105	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(CC)CC)cc1	20219493	IRRMDKFLHBXVFH-VWLOTQADSA-N	490.604	4.352	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC	34857726	FCCBAOBCYUEGEW-JOCHJYFZSA-N	478.457	4.026	30	40	JIEB	
CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	101203144	NTZYRNMWDDLBAP-SDHOMARFSA-N	453.498	4.398	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(I)cc1	102878577	HWTXVPGEIXCBHG-LFVOPCPISA-N	491.325	4.058	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(I)cc1	408787645	DAURVNHYRUXFIP-KRWDZBQOSA-N	457.267	4.033	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1	409358707	LGZPLJZUPIQEFP-UHFFFAOYSA-N	493.903	4.314	30	40	JIEB	
Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1	4972396	UWHDWIIDKMMLMW-BSYVCWPDSA-N	454.464	4.102	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nnc1-c1ccc(C(C)(C)C)cc1	8825816	RLSQHEGJWMNENN-UHFFFAOYSA-N	470.639	4.322	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Br)OCO2	8846714	OLAPMLVTMVPNMP-BJWLPLICSA-N	485.334	4.409	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1c[nH]cn1	8964589	BITOEWRUVLILIH-FTIQDDARSA-N	481.637	4.292	30	40	JIEB	biogenic
CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	9489350	DCOQHIGWBMNLNO-DEOSSOPVSA-N	498.627	4.311	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccccn3)c2c1	15920387	SOVFPSMOCZWSEM-SANMLTNESA-N	467.525	4.321	30	40	JIEB	
Cc1cccc(-c2nnc(/N=C(\O)CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)s2)c1	21704732	SLTABBUVPVISRU-UHFFFAOYSA-N	499.662	4.231	30	40	JIEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1	34772049	WKWVRKWCNXGWOG-RFVSGWPVSA-N	489.659	4.318	30	40	JIEB	
CCOC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F	98042932	UEQIPHYRBDSAFI-SFHVURJKSA-N	471.300	4.256	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(F)cc1	408902762	RCVVTEXOTBYCGM-KGENOOAVSA-N	480.561	4.345	30	40	JIEB	
COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	409285167	VNVBIULUTPPSDL-UHFFFAOYSA-N	496.523	4.310	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)N(C(C)=O)c1ccccc1-2	2113755	BVTUZVOETISKDV-QHCPKHFHSA-N	480.546	4.287	30	40	JIEB	
Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N	2430093	ZLKURWWELCBJSG-ZHZULCJRSA-N	470.664	4.480	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1F	4786577	TYVXEHIUBSMJIC-OAEOJWKDSA-N	493.531	4.061	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1	9424731	AIKBMYMSIXUXAP-RUZDIDTESA-N	471.509	4.287	30	40	JIEB	
C/C(=N\N=C1\NC(=O)[C@H](Cc2cccc(Cl)c2Cl)S1)[C@@H]1Cc2ccccc2C(=O)O1	12195088	DHTRCMXENYFBJK-VCAYMALZSA-N	462.358	4.281	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	12319813	LSHYOYLYXFGSJF-GNSUPJDDSA-N	455.551	4.040	30	40	JIEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN([C@@H](C)c2ccccc2)CC1	12733513	JDAAXFISILDNBG-FQEVSTJZSA-N	495.624	4.180	30	40	JIEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC	13575727	UZIRKFUOUXTQGN-NRFANRHFSA-N	470.485	4.046	30	40	JIEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	14133213	UKVRVBKFVHSZJH-UHFFFAOYSA-N	466.563	4.339	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1OC	20133461	MOONCVIZTHKLFH-QHCPKHFHSA-N	478.545	4.370	30	40	JIEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59478084	DXDKYFIPLDXNTI-SKCRJRIMSA-N	498.664	4.302	30	40	JIEB	
COc1ccc([N+](=O)[O-])cc1N[P@@]1(=O)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C	103446965	RSGPNZIJRRJNGV-DHUJRADRSA-N	497.427	4.115	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	104114641	ARKYJYCAOOICCC-MRJHHRETSA-N	458.426	4.228	30	40	JIEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc2ccccc12	408743669	WXOXFZYWBRMNFA-FZJZADEZSA-N	452.333	4.369	30	40	JIEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1O	409068699	HPLANIOTRNDWKZ-UHFFFAOYSA-N	451.519	4.017	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)C(=O)O)c2ccccc12	409308389	XCCSFEMNTLFOHH-CYBMUJFWSA-N	467.323	4.258	30	40	JIEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)OC	409405792	VLNRQJWPXQAFDU-SFHVURJKSA-N	471.513	4.285	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc4c3ccn4C)C(=O)C[C@H]1C)C2=O	604404798	LGBQBOOFJXERSW-YHBMKWQUSA-N	494.931	4.337	30	40	JIEB	biogenic
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC#N	1531146963	FTYDJCLCDJAASH-MXAYSNPKSA-N	469.339	4.250	30	40	JIEB	
N#CC1(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)CCCCC1	3443459	VTXULNLPWCDIHM-UHFFFAOYSA-N	456.955	4.126	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	8416235	YLONCNDOFMSZHY-OUPRXKBMSA-N	495.597	4.471	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	9427103	FZZRIOTUXCDNOU-GYCJOSAFSA-N	476.533	4.037	30	40	JIEB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1C#N	9561806	RIFFAYBCOVXSIB-CYBMUJFWSA-N	489.962	4.258	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N/c1ccccc1	18254910	BFMLOFICKCCFFY-LEGXJBLQSA-N	451.592	4.472	30	40	JIEB	
O=C(c1ccc(F)c(Cl)c1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	21704433	UMNLBMKMNDLWSB-UHFFFAOYSA-N	459.934	4.044	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634333	DMJMZKFQMKXWCY-WEILNZSZSA-N	469.415	4.228	30	40	JIEB	
COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C	40160071	XZAWQOMGVMRSTN-FZKQIMNGSA-N	461.609	4.355	30	40	JIEB	
Cc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1	59514418	CDNSKSONAPULTK-OVVQPSECSA-N	468.565	4.305	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)s1	225375285	FVADBBGNHOUCKU-UHFFFAOYSA-N	481.024	4.304	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1	408628536	YOFOGQCLABEUHH-UHFFFAOYSA-N	466.559	4.484	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384736	LZJIEWULINRBSH-AKBIMGJMSA-N	486.484	4.184	30	40	JIEB	
Oc1ccc(Cl)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(Cl)ccc2O)c2ccccc12	4946388	LYNRRHLPROYOSF-RSKRUZOQSA-N	467.316	4.084	30	40	JIEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1	8629575	GRAJCSDSSKPLDQ-UHFFFAOYSA-N	483.977	4.391	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1	9301920	DUEABONBODTLLN-QGZVFWFLSA-N	468.487	4.013	30	40	JIEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	9487960	BLKZKYJSJZVQRO-DEOSSOPVSA-N	472.497	4.030	30	40	JIEB	
CCOc1ccc(-n2c(C)cc(/C=N/Nc3ccc(S(=O)(=O)N(CC)CC)cn3)c2C)cc1	12546718	GDUXWYZPSDBKQH-WGOQTCKBSA-N	469.611	4.364	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Cl)c1O	14408278	UQHDNATZFNGTEY-CRCLCVMDSA-N	458.901	4.280	30	40	JIEB	
CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)cc1	18207335	SIKNICNVILPVHH-OUKQBFOZSA-N	464.499	4.227	30	40	JIEB	
N#Cc1c(N2CCOCC2)nc(NCCc2ccccc2)c2c1CCN(Cc1ccccc1)C2	27103618	VUSYMDZUMRCJSK-UHFFFAOYSA-N	453.590	4.003	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc(OC)c(OC)c1	32604177	WDHZAJGVHRKIQJ-UHFFFAOYSA-N	482.562	4.040	30	40	JIEB	
CCCOc1c(Br)cc(Br)cc1/C=C1/S/C(=N/C(C)=O)NC1=O	97499229	SJXFXXIEEPOSPP-WUXMJOGZSA-N	462.163	4.107	30	40	JIEB	
O=C(CSC1=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2C1=O)Nc1ccccc1	102497290	DVXUCRRDBPLIEP-QLYXXIJNSA-N	462.552	4.317	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(Br)cc1	102538776	DHSLXWMKHGBOSV-SELCWUDQSA-N	492.439	4.286	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	102878107	XNNTWTKXTQSHAX-HVESIFNPSA-N	450.716	4.171	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)s1	223474308	JZVFPPYWXNBJFM-UHFFFAOYSA-N	474.633	4.267	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC	408859529	UWOMKFWAIRRXTR-XYOKQWHBSA-N	495.771	4.499	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OCC)c(OCC)cc2Br)C1=O	409091276	PCUIHGPWJRCACH-YBEGLDIGSA-N	498.395	4.204	30	40	JIEB	
CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC	409282021	NVSBWYPCROYHJZ-UHFFFAOYSA-N	450.720	4.410	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2	2113606	GKIJSAUEUKSUFZ-QFIPXVFZSA-N	450.520	4.278	30	40	JIEB	
CCCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O	2281623	QKPUEKZTQUSDCC-HXUWFJFHSA-N	489.959	4.014	30	40	JIEB	biogenic
C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1	2988774	KLYBZQQXLLVXGK-WQRHYEAKSA-N	457.324	4.336	30	40	JIEB	
NC(=O)c1c(NC(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCC2	3671777	YHPILIJZNHROMW-UHFFFAOYSA-N	469.382	4.138	30	40	JIEB	
Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(C#N)c4)c(=O)n2C3)c2ccccc21	3842059	VHFOMFCEHOCODL-LEWJYISDSA-N	492.583	4.475	30	40	JIEB	biogenic,in-vitro
C=CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	8775663	DBOFXKHQSOVQQZ-UHFFFAOYSA-N	477.848	4.082	30	40	JIEB	
CCCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222944	MMYNSSAHHMGSMA-QUPMIFSKSA-N	459.937	4.414	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC	12467839	DRWBXNZUVWBRSM-HSZRJFAPSA-N	492.532	4.010	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1	20569537	VGRIELWVEQPBKX-XFPJRNFQSA-N	457.954	4.439	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1	32507377	UBUMAKSJZNDDIU-QVYPKILJSA-N	469.415	4.146	30	40	JIEB	
O/C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)=N\c1nncs1	38535896	IZUGXQIFBVDMBU-UHFFFAOYSA-N	462.579	4.467	30	40	JIEB	
COc1cc([C@H](C#N)NC(=O)/C=C/c2ccccc2OCc2csc(C)n2)cc(OC)c1OC	62591976	POAMAKHQWPEKFD-XTXLJPNXSA-N	479.558	4.451	30	40	JIEB	
C[C@H](CC#N)Sc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C	65453278	OZOCPYLQAXDXIZ-CRICUBBOSA-N	462.575	4.408	30	40	JIEB	
COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1	100367942	ZDFJTBJYMFLVQG-BUHFOSPRSA-N	460.515	4.248	30	40	JIEB	
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC	101014586	JWVMHEXNELRSRL-YZYPPFLQSA-N	467.609	4.081	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102860453	ATWDMNFTPSEBRN-ZHHPLPSFSA-N	495.963	4.456	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1OC	409052534	UPBFOXNKHOAONB-ZHZULCJRSA-N	497.956	4.222	30	40	JIEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409089316	ILOFVPRLFQQILT-UHFFFAOYSA-N	486.433	4.152	30	40	JIEB	
CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)ccc1Cl	409176670	UPZHLXPNQKILRQ-MSSGHMPVSA-N	485.923	4.266	30	40	JIEB	
C=CCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1	1825035	BXYPPHYPFUZRFM-UHFFFAOYSA-N	450.301	4.277	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1	6173354	AVYPWHNNJIRTFN-FYJGNVAPSA-N	494.440	4.283	30	40	JIEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)no1	8996930	BJVXETWLNLTKAD-SFHVURJKSA-N	455.264	4.234	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)c1ccc(Br)cc1	9244757	JSVHWBBRFBSTCP-CTJICSLTSA-N	450.745	4.297	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	9361094	SXIDPTFVGSPFLC-QHCPKHFHSA-N	469.534	4.050	30	40	JIEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	15934754	JMJWSAHSDDBMRD-IQGLISFBSA-N	487.556	4.274	30	40	JIEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1OC	21799741	OZDQUOUAMOIWAZ-CSKARUKUSA-N	458.518	4.005	30	40	JIEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(F)c1	32124779	ZLEGPPHVVHJZJL-UHFFFAOYSA-N	491.544	4.363	30	40	JIEB	
C=CCN(Cc1ccccc1F)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1	58014328	NMCSNDKHRXKXCK-UHFFFAOYSA-N	468.550	4.488	30	40	JIEB	
Cc1cc(Br)c(NC(=O)CO/N=C(/N)c2ccc(F)c(F)c2)c(Br)c1	72043846	MXIWDSQDSQCYEY-UHFFFAOYSA-N	477.103	4.074	30	40	JIEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)OC)c(Br)c3)S2)cc1	408953990	RGURYEAHNLAOAJ-WOJGMQOQSA-N	491.363	4.291	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O	409318767	YBDPGBCFZZSXHM-UHFFFAOYSA-N	465.145	4.462	30	40	JIEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Br)cc1	409401811	CIKIZSNCZUGDBX-SNHGZMDHSA-N	481.346	4.178	30	40	JIEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccc(Cl)cc1	409403594	IMKXPMKMPHHNJF-YKTUVVHCSA-N	484.339	4.152	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc12	3295998	QDJKLPRDWZYWLG-UHFFFAOYSA-N	460.346	4.268	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nnc1[C@@H]1COc2ccccc2O1	3363045	GOOZVIGNCPCKMC-NRFANRHFSA-N	464.547	4.300	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCOC)c1	8384177	SDQMNPKPDNMHGI-QHCPKHFHSA-N	451.519	4.265	30	40	JIEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccc(Br)cc1F	9635522	GKAYDAHQXGVCJF-BQYQJAHWSA-N	489.219	4.441	30	40	JIEB	
CN(C)c1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)cc1	14920068	CYZOBMZMFDZJCN-KOEQRZSOSA-N	475.557	4.416	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1	20290838	ZQOFGWCXRPEOKY-BVZFJXPGSA-N	478.589	4.329	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	20561458	FZYXESMJYPLMQP-OYYNGEPBSA-N	465.468	4.272	30	40	JIEB	
C=CCn1c(SC[C@H]2CN(Cc3ccccc3)CCO2)nnc1-c1ccc([N+](=O)[O-])cc1	25777028	LTRINHFSVVNXTB-OAQYLSRUSA-N	451.552	4.032	30	40	JIEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)ccc1O	100885222	RGLRJDQMSUJQLQ-FQEVSTJZSA-N	479.533	4.480	30	40	JIEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1	101062632	CRJIIJQKVTWQSJ-IBOXJLQUSA-N	486.303	4.440	30	40	JIEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102374220	FRBBABAALYNJDP-AYWGPLOBSA-N	463.509	4.321	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F	409340671	AOXXOPYKAJNGON-UHFFFAOYSA-N	468.828	4.264	30	40	JIEB	
NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c2ccccc21	409384794	DGHZRZQAHWUEQQ-FHWREHBESA-N	467.554	4.326	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)nc1C	1481268	HWVKQBHHIVCJPP-KRWDZBQOSA-N	470.453	4.299	30	40	JIEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)c3ccccc3C2=O)cc1OC	3222484	CYXVGKAOZSXMHN-JFLMPSFJSA-N	452.470	4.187	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCc1ccccc1	3631444	JDTMZLWJFOUYLM-LAMXGVLKSA-N	489.568	4.442	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1	9178080	YIOAPAIHYVVHTP-OAQYLSRUSA-N	451.910	4.214	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	9357642	RCAGSXQBLNNWBW-XMMPIXPASA-N	496.604	4.269	30	40	JIEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C)s2)c1	13100552	KPNCNSJWTNVSKS-UHFFFAOYSA-N	478.983	4.142	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1	13593063	ZXEZEHQARPTEPZ-UHFFFAOYSA-N	460.530	4.448	30	40	JIEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C1	17244498	HVMYCKCWKPODHK-HZPDHXFCSA-N	457.621	4.417	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(F)c1	20569603	UUZAIKJWCKNSEZ-FSJXIACGSA-N	455.526	4.315	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)c(O)c1	20569621	VMPFYXZSYACLCX-PPYUERFYSA-N	497.588	4.280	30	40	JIEB	
C[C@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N	22028215	YIBDASOQNGOKSZ-QWTMRUSESA-N	468.433	4.162	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C	33620773	WFYPNILLWZERJI-QGZVFWFLSA-N	494.577	4.211	30	40	JIEB	
C#CCOc1ccc(CCNC(=O)[C@H]2CCC(=O)N(CCCC)[C@@H]2c2ccc(OC)cc2)cc1	58162708	ZHMZIIUJUWQENI-AHKZPQOWSA-N	462.590	4.146	30	40	JIEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3C(=O)OC)C(=O)c3ccccc32)cc1	100822265	LATLPBMGYZGDFP-NFFVHWSESA-N	490.537	4.242	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303727	QTBFDBBNRDFULX-VRVOZCJNSA-N	489.833	4.491	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319258	YWQYTKHILCGYSS-OZKCNIJVSA-N	485.675	4.075	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1C	102490343	APLKXRAPUUXSKX-MRJHHRETSA-N	487.394	4.140	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	102511021	BNIVYDDGDHLWKG-NHFXJNLRSA-N	450.516	4.491	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O	118918526	NAEFEKWELWZJIA-KBIYVQMNSA-N	485.621	4.286	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1	408630250	QKORIUSCSYOPSR-UHFFFAOYSA-N	496.585	4.411	30	40	JIEB	
CC[C@H](C)Oc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408910531	KSGVTDIHXBZYMH-NUSHWZLESA-N	470.267	4.226	30	40	JIEB	
COc1cccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1O[C@H](C)C(=O)O	409237216	IKNBOVUIBUIHSR-FFCYNSPCSA-N	477.336	4.201	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC#N	409325306	XPVQDKJPLOZFAZ-CQSZACIVSA-N	469.339	4.466	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1OC	409325846	BWKYYUANWLJCDW-UHFFFAOYSA-N	474.355	4.410	30	40	JIEB	
O=C(O)C(Cc1ccccc1[N+](=O)[O-])=NNC1=N[C@H](c2ccc(Cl)c(Cl)c2)CS1	604940858	PHRZWVLGSWFCOG-HNNXBMFYSA-N	453.307	4.318	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	4787097	LGOWIXGICOFMTP-ZFGLAFRWSA-N	482.533	4.084	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)cc(I)c1O	8853665	ZDLKBMPDIQREPM-OQLLNIDSSA-N	466.300	4.205	30	40	JIEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1	9008261	VPSNRUMRBUKVMR-HSZRJFAPSA-N	474.605	4.389	30	40	JIEB	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9111783	FNZIRBXCMZXZRV-MHZLTWQESA-N	450.498	4.358	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	9296193	HPKVITBAFWYQFT-PGMHBOJBSA-N	480.586	4.403	30	40	JIEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1	9362772	FKNYVYAGIDLYCN-JOCHJYFZSA-N	457.442	4.336	30	40	JIEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC(C)C	9431946	YWGFJVSARMWKIS-NDEPHWFRSA-N	472.541	4.149	30	40	JIEB	
CN(C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C1(C#N)CCCCC1	11702977	RVJCFIKMAHZBEC-UHFFFAOYSA-N	483.565	4.398	30	40	JIEB	
Oc1c(Br)cc(Br)cc1/C=N\n1c(S)nnc1-c1ccccc1	12467578	UUZDZFURHMZYQO-LSCVHKIXSA-N	454.147	4.347	30	40	JIEB	
O=[N+]([O-])c1cc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)ccc1Cl	12620177	YTQYBQFFNYBRLH-WSDLNYQXSA-N	487.950	4.475	30	40	JIEB	
COC(=O)c1sc(NC(=O)c2cc(I)ccc2Cl)c(C#N)c1C	13942237	YMTDKSSZQUOZFR-UHFFFAOYSA-N	460.680	4.225	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	22530698	UJQGWWVYOMDDLU-UHFFFAOYSA-N	469.950	4.309	30	40	JIEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN([C@@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1	32937643	NXBPEAJEBZEZCM-IRXDYDNUSA-N	498.509	4.333	30	40	JIEB	
COc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1O	59959521	AOGAFRJUXSCFFR-TUIZQPODSA-N	460.490	4.076	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1Cl	95006832	AIFVJXLOYNZPRH-NRFANRHFSA-N	469.900	4.353	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2CC)cc1	100820366	SMNNXOCIRVOFRK-IZHYLOQSSA-N	485.631	4.225	30	40	JIEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218673809	WSVMNEYJFNUUHD-LQWHRVPQSA-N	470.374	4.396	30	40	JIEB	
N#CC1(c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1	226008685	AEDQZOXPLRFOCI-UHFFFAOYSA-N	455.555	4.343	30	40	JIEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)c1	8914511	WDNSFMRDLRAODK-HXUWFJFHSA-N	454.866	4.437	30	40	JIEB	
C/N=C1\S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1C	9261244	HDJKTUNDWXVPJA-CKVMPVPTSA-N	451.333	4.231	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(SC)cc3)o2)cc1	9707592	LWGZGPRVWOHZNE-UHFFFAOYSA-N	470.576	4.074	30	40	JIEB	
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C(C)C)s2)c1OC	13689276	XDXIIWMKRDLKDT-INIZCTEOSA-N	455.492	4.055	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301330	ZQEAYRAGORUADO-DGACYOFESA-N	463.669	4.105	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3C)cc2)[C@@H]1c1ccncc1	102534527	HJUHVZBBFVQKDV-NXLSWJSLSA-N	458.514	4.037	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	102856877	FHXCECOEYSRUIB-IUOUCKIRSA-N	454.954	4.037	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1	408547395	JDESOVSDFDGISI-UHFFFAOYSA-N	498.004	4.398	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC#N	408788327	CFGVADSLVNBKHN-FQEVSTJZSA-N	464.905	4.382	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1	409311532	AIADIUBXPPLXOX-GFCCVEGCSA-N	491.773	4.072	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409348456	STKJAAVSHIXAJB-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409406914	ROWLJCBIXMWGAP-QGZVFWFLSA-N	486.484	4.184	30	40	JIEB	
COCc1cc(C)nc(N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)c1C#N	6177744	QKTZXXBTGXYJFI-BRJLIKDPSA-N	492.448	4.471	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	8859408	BVRVVRWAQUWJGD-SANMLTNESA-N	490.600	4.285	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8996464	JPGMSROGBPLZDH-IBGZPJMESA-N	452.850	4.206	30	40	JIEB	
Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)C=C1)N2	9127018	QYZPDUNPRJBTDE-UHFFFAOYSA-N	471.498	4.136	30	40	JIEB	
COCC/N=c1\scc(-c2ccc(OC)cc2OC)n1/N=C/c1cc(Br)ccc1O	15980536	UTSMPZZAFSFHDN-KRJGEVQMSA-N	492.395	4.131	30	40	JIEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	23968629	CHWZRIZGQAWHCZ-UHFFFAOYSA-N	471.991	4.087	30	40	JIEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(N(C)C)cc1)c1ccc([N+](=O)[O-])cc1	59959547	OMQGCWLUBPMVTR-GUKAZZPRSA-N	457.534	4.428	30	40	JIEB	
CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N\Nc3cccc([N+](=O)[O-])c3)C2=O)n1	100074944	KWDCIXXJTVDGKW-NCELDCMTSA-N	493.505	4.476	30	40	JIEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101317108	XPPCGEPGWJYBEM-NHKDPIBXSA-N	456.633	4.046	30	40	JIEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1	102892186	NWGPVAFCDDECDN-NPJIAGGLSA-N	471.557	4.034	30	40	JIEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1CC	408930808	CIWKOPNNDSEPOQ-OYPKHVMMSA-N	457.527	4.164	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1	409319102	AGFWFPXRTNXISB-KBPBESRZSA-N	472.339	4.407	30	40	JIEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O	1531339555	YEECNEINAGZCCI-KIQCMGJBSA-N	483.322	4.475	30	40	JIEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)ccc1O	1897852	PNRMWXZJKAJGTQ-RWPZCVJISA-N	466.501	4.406	30	40	JIEB	
CCOc1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1O	8872642	WZBVGVXKRVKTDD-BUVRLJJBSA-N	478.513	4.064	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@H](C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1	9128527	YMLIQWJLZASIQC-JTQLQIEISA-N	479.678	4.253	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc21	9167199	ZVIXQEGCCKHZJV-UHFFFAOYSA-N	450.944	4.087	30	40	JIEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(C(C)(C)C)cc4)n(C(C)C)c3nc12	9191949	CGTOSKDOELIOEK-JJKYIXSRSA-N	453.546	4.449	30	40	JIEB	
COc1cc(/C=C2\S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)ccc1OCC(=O)O	13880969	HIOJINBSBVYPLN-APSNUPSMSA-N	453.303	4.357	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1	16805742	GDYBPRYVEBGVKF-DEOSSOPVSA-N	473.529	4.125	30	40	JIEB	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC	33821832	BTWIUJSVDQBTAW-NANFOGFDSA-N	497.526	4.089	30	40	JIEB	
CCCCCCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S	97946675	DYQHIRPAMGJVCT-STZPCZCHSA-N	486.663	4.457	30	40	JIEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	97955206	JUYRORHXIKTYJM-SIBVEZHUSA-N	499.567	4.440	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101864269	OKIXUCDJNVUARE-ZHHPLPSFSA-N	481.549	4.003	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)ccc1OCC(C)C	102175592	IZSMOCGNHFYBMW-NXLSWJSLSA-N	498.645	4.235	30	40	JIEB	
C=CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408564999	GZUXYODRUQOVIU-DEXHYYOUSA-N	484.350	4.068	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)O)c(OCC)c1	408846388	SEEAQMQLKZBCIC-OAQYLSRUSA-N	497.931	4.334	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1	409334366	XEYHMOHSOJPBRJ-HNNXBMFYSA-N	455.971	4.339	30	40	JIEB	
Cc1cccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1	409358838	LQMDYFRTJOFZTI-UHFFFAOYSA-N	464.865	4.433	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F	409407948	OFCWQMSXRBBOBY-USEHDAJUSA-N	469.856	4.107	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccs1	2762258	NVRSTTRJDNSJMN-XDHUDOTRSA-N	453.560	4.308	30	40	JIEB	
CCN(CC)C(=O)c1sc(NC(=O)CCn2nc(C)c(Br)c2C)c(C#N)c1C	2782093	TWACJLUEPZCGMD-UHFFFAOYSA-N	466.405	4.015	30	40	JIEB	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cn(C)nc2C)C2=C(CC(C)(C)CC2=O)N1	8440410	FLQIEXNWQMHHOG-FQEVSTJZSA-N	484.398	4.129	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	8740910	YFEICTYFBRPVTQ-HXUWFJFHSA-N	482.876	4.215	30	40	JIEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccc5)c4ncn3n2)cc1OC	9410317	VDZCGDZQPUCALX-XODNFHPESA-N	470.533	4.312	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1	9642671	HNACCJOVSZXPHY-SFHVURJKSA-N	479.606	4.096	30	40	JIEB	
COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1	12421281	NTJGSZLRRNWDLN-INIZCTEOSA-N	452.536	4.386	30	40	JIEB	
N#Cc1ccc(COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)cc1	12650190	PYBIYPWMXFFVJZ-DEOSSOPVSA-N	464.518	4.119	30	40	JIEB	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3OC)N(CC)C2=O)cc1	13388858	JARKWEXOXPYLPI-KHUIZHDGSA-N	457.552	4.083	30	40	JIEB	
N#CCn1c(COC(=O)CCC(=O)c2ccc3c(c2)CCCC3)nc2sc3c(c2c1=O)CCCC3	14254836	QNFXDQGRYYUNAM-UHFFFAOYSA-N	489.597	4.445	30	40	JIEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1	36612385	ATUKQLWNKUPALA-OAQYLSRUSA-N	496.361	4.500	30	40	JIEB	
C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(I)c3)oc12	73641688	XRGNIOXBXZVCLI-UHFFFAOYSA-N	450.188	4.350	30	40	JIEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	100302452	XJWYJRIGKXLOAA-SQLOYIJCSA-N	464.905	4.164	30	40	JIEB	
CCCCCCCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21	100896395	LTRDKRAPCVKBKG-UHFFFAOYSA-N	471.605	4.462	30	40	JIEB	
Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	102858413	YNUISYBVTIBNIU-CZNAVJSXSA-N	486.568	4.263	30	40	JIEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC	102866293	PUCZBRZEJVFRKC-IIHDFJPDSA-N	493.556	4.042	30	40	JIEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1	223322769	UGXWKXLJIBSBJX-LBPRGKRZSA-N	481.452	4.306	30	40	JIEB	
CCCCCCCCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC	408539333	VNIXTDPAHQAJQY-UHFFFAOYSA-N	469.401	4.111	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCC(N)=O	409220274	VYTYXBVJFMHOIK-UHFFFAOYSA-N	456.970	4.177	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409356400	NKTAZJRKJWQAFB-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
C[C@@H](Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O	1531162060	WZSVKVGMCXUCAB-IFUVNARDSA-N	472.339	4.191	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	8834176	PDFNPWIFCVTNLK-QVDWTKPRSA-N	468.025	4.315	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8858236	IHAZNOSDTWXBGT-QHCPKHFHSA-N	490.516	4.249	30	40	JIEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	9477989	KNUZGTDTPSJXNG-QFIPXVFZSA-N	456.594	4.260	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)c1	32506586	IYOLKACRGCGFMX-VDJQIKDNSA-N	469.415	4.146	30	40	JIEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32507367	ZCBBMRUXZINPBZ-ZKACAFABSA-N	489.833	4.491	30	40	JIEB	
CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)cc2C1=O	32910514	DDYPFYCXETZTHH-BUVRLJJBSA-N	474.557	4.366	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(=O)oc2c1	72324940	ZIVXOGHJXNLJPG-UHFFFAOYSA-N	476.573	4.346	30	40	JIEB	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	78549855	KVYXPGREQIUCJZ-JOCHJYFZSA-N	468.506	4.387	30	40	JIEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310501	OARLDOCOHXWXBQ-ORQAUUSJSA-N	472.632	4.100	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C	102799889	REBIGKZPLQUIFP-YDJIHCHBSA-N	492.553	4.490	30	40	JIEB	
COc1ccc(C(=O)/N=C2/N=C3C=CC(I)=CN3Cc3ccccc32)cc1	102944332	NUGOVANXQBFUDE-HIXSDJFHSA-N	469.282	4.343	30	40	JIEB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC	409150226	ANTGRNICHJWXOR-GRSHGNNSSA-N	486.933	4.399	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC	409217524	PROULVCFRUGVLX-MFVBVHDHSA-N	496.379	4.238	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OCC)c1O	409241284	JYTUQZJZHIZRRA-DEDYPNTBSA-N	468.531	4.203	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1	679224	VRZVWFNXTWSXQZ-MZNJEOGPSA-N	451.494	4.378	30	40	JIEB	
CN(C)c1c(F)c(F)c(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c(F)c1F	2275270	NPKFKIXHICERGL-GOTRBWPWSA-N	482.235	4.145	30	40	JIEB	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2ccc3c(c2)OCO3)cc1OC	4010199	QGWLHWMDTWZATN-QYBDOPJKSA-N	491.540	4.357	30	40	JIEB	
Clc1ccccc1/C=N/Nc1nc(Nc2ccc(Br)cc2)nc(N2CCOCC2)n1	8983513	OFDODYGNCQGWPC-YDZHTSKRSA-N	488.777	4.314	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1	9362779	AVHQGGVHJPELHE-ICSRJNTNSA-N	472.335	4.215	30	40	JIEB	
CCCCCS(=O)(=O)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1	9444321	PCTWXGXYBZITAR-MAVBTGMRSA-N	459.593	4.167	30	40	JIEB	
CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(CS(=O)(=O)CC#N)cc1	9670787	VLENEQDVYGHGSN-UHFFFAOYSA-N	487.375	4.420	30	40	JIEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1	12421337	YALLZDBVXRNEPT-UHFFFAOYSA-N	459.531	4.041	30	40	JIEB	
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2cccs2)cc1	20159696	BEGKZSHZVNGLGV-LPYMAVHISA-N	478.393	4.465	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc([N+](=O)[O-])c1	20267207	MCMOSQPAPCNKRI-MZNJEOGPSA-N	493.560	4.228	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)c1=O	38652764	YFJISOBZDLCUTQ-UHFFFAOYSA-N	466.497	4.027	30	40	JIEB	
N=C(/N=C(\N)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)/N=C(\N)c1ccccc1	95537783	JOPJEEGHYACKOA-UHFFFAOYSA-N	492.374	4.293	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	102559655	ZPGIEKONTDXIEL-SUMGPEMVSA-N	455.551	4.040	30	40	JIEB	
Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1	102883926	HOQCPQYXLVLBDF-CJJGVWJISA-N	485.584	4.342	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC	106737073	SMZMTRALCNGFBF-ZBKNUEDVSA-N	457.891	4.326	30	40	JIEB	
N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)cc2)CC1	226083250	AIFJGTQQYJFQOH-MRXNPFEDSA-N	488.407	4.044	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC	409037295	MSJDWUKTHUKDAT-ATVHPVEESA-N	457.349	4.074	30	40	JIEB	
CCOc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1	409214451	XVLDQOAZHDQIMT-QFEZKATASA-N	451.508	4.179	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1	409358237	KYIPEGRBSIHFHD-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1	409359338	NDCNTNAZNKLKKC-UHFFFAOYSA-N	489.370	4.271	30	40	JIEB	
O=C(Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1Cl	409409473	PIYZTWMVIKVPPF-USEHDAJUSA-N	455.297	4.354	30	40	JIEB	
COc1ccc(C(=O)CSC(=NC#N)SCC(=O)c2ccc(OC)c(OC)c2)cc1OC	2119350	CQHABLGUBYFLHO-UHFFFAOYSA-N	474.560	4.090	30	40	JIEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1	3308257	HMTBFYRADPIIKW-UHFFFAOYSA-N	456.498	4.222	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC	9123427	MVNNWCVQRMLHOW-NXLSWJSLSA-N	466.578	4.166	30	40	JIEB	
COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(OCC#N)c(OC)c2)S1	15931977	QVDGAUURYUARTL-BOPFTXTBSA-N	474.336	4.260	30	40	JIEB	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(C)CC2)cc1	19944144	BFDYTCHBNTYRPB-NDEPHWFRSA-N	472.633	4.385	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(C(C)C)cc1	22257080	XAVDZBVPLPQBKH-UHFFFAOYSA-N	457.552	4.254	30	40	JIEB	
N#Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccc3ccccc3c2)c2ccccc2)cc1	24990710	ODBQQTDTQYSBJA-XMMPIXPASA-N	458.539	4.347	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1	102498934	AXSDJLNBQQGXBS-CRJQIMHWSA-N	478.589	4.172	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102601329	SUEUJNKHZZLZEL-NXLSWJSLSA-N	483.561	4.197	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102859582	BSXGRLXEFUQMJN-NXLSWJSLSA-N	458.514	4.419	30	40	JIEB	
C=CCO[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O	239562588	FCFCHTVNSSOGKC-YPIBMZQWSA-N	490.596	4.049	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OCC)c1	409301084	DBRGPMLHMUUFNW-UHFFFAOYSA-N	472.339	4.318	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1	9411530	OMXYYTUXASIXPY-DEOSSOPVSA-N	466.578	4.491	30	40	JIEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1	9456026	CDVMNLSPJXJYHH-CMJOXMDJSA-N	473.481	4.168	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1OC	9459142	BAVOZLGLUXMJHP-RUZDIDTESA-N	487.508	4.254	30	40	JIEB	
Cc1cccc(-n2c(SCC(=O)c3cn(CCC#N)c4ccccc34)nnc2N2CCOCC2)c1	9780010	VCKBEIPLYOBZFO-UHFFFAOYSA-N	486.601	4.256	30	40	JIEB	
COc1ccccc1-n1c(N)cc(=O)nc1SCC(=O)Nc1sc2c(c1C#N)CCCCCC2	10059433	HYZJNJDAIJUWLS-UHFFFAOYSA-N	495.630	4.146	30	40	JIEB	
CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	14091693	JSFUMVUFEALVRP-UHFFFAOYSA-N	467.620	4.440	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)N(C(=O)CC)c1ccccc1-2	15016420	PKELOZDCXPIZQZ-QFIPXVFZSA-N	462.531	4.438	30	40	JIEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634705	HODZTDGDDJUWTH-PKBLUPHSSA-N	469.415	4.228	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(OCc2ccccc2)c(Br)c1	100237199	LDUMHHQYGHDMDV-FISRALHOSA-N	477.358	4.415	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1	100237209	LDUMHHQYGHDMDV-HKCGPZDASA-N	477.358	4.415	30	40	JIEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21	100759396	FUBSUTQBTFQBSL-LPEJBKLTSA-N	480.693	4.408	30	40	JIEB	biogenic
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1	100918173	RYIKRLYYCPRGED-HMXCVIKNSA-N	480.517	4.236	30	40	JIEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100972978	JBYYVPDROQLHQU-FOFUNRBPSA-N	492.022	4.106	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102886272	SXVDPBJOOHNGFN-IUKMQXEJSA-N	496.604	4.112	30	40	JIEB	
N#Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1	408563453	MCSIXDXZNYZJKZ-SFHVURJKSA-N	489.347	4.095	30	40	JIEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1Br	409174371	TZWOJLFXLYZVBK-OCNBGBCUSA-N	451.320	4.405	30	40	JIEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(F)cc1	409332144	QDWAMFQGBOSGLV-WNFQYIGGSA-N	469.357	4.370	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1	524729093	CHPINQVBVXFKAS-ZASXCATISA-N	472.449	4.490	30	40	JIEB	biogenic
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	2768504	HOXLLYVEHRRDRF-QHCPKHFHSA-N	493.556	4.383	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(F)cc1	4766849	RNNSJADHJLSWKM-OHOZJJFFSA-N	493.531	4.061	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccccc1F	4786563	TYVXEHIUBSMJIC-OHOZJJFFSA-N	493.531	4.061	30	40	JIEB	
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OC	8399584	PMVZWCIUXXXCMA-OZQNAZOOSA-N	477.336	4.398	30	40	JIEB	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c(C)c1	13940748	RQAAUYOLDQLQBG-WXVFVKJXSA-N	493.370	4.498	30	40	JIEB	
C=CCSc1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O	20051661	NVZUYDFCGAJCHF-NRFANRHFSA-N	474.380	4.133	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1	20330884	SNKRJLGNIHWLNT-BVZFJXPGSA-N	478.589	4.329	30	40	JIEB	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	33660501	DMDOVVWAGHUVRT-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C(=O)O)cc2)cc1C	44858925	DLWAHRKMLJRQEE-HSZRJFAPSA-N	456.502	4.472	30	40	JIEB	
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)sc2c1CCCCC2	100971448	ZHABTNUPCQLNBG-QDGJQWLKSA-N	457.555	4.452	30	40	JIEB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/Nc1sc2c(c1C#N)CCC2	101122306	OOTQLSXFVKVZEB-MHWRWJLKSA-N	474.327	4.432	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1	101313516	FOIPSURFENQKGQ-SBXHHDGASA-N	464.562	4.024	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1	102622684	RJLRAVGFLZZCMV-NXLSWJSLSA-N	472.497	4.289	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F	102647108	LTXQFLNFEXDJSW-WZLGSTDNSA-N	466.553	4.303	30	40	JIEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1O	409126877	IARGYVQYMKAZTD-ZSOIEALJSA-N	467.728	4.217	30	40	JIEB	
O=C(O)c1ccc(COc2ccc(Br)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409358008	JOHGSNSZCGPBIH-UHFFFAOYSA-N	494.301	4.024	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]	1531245230	RRELQCVJICQMGK-FSJBWODESA-N	489.326	4.309	30	40	JIEB	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(N(C)C)cc3)n2)cc1	6135781	UJNYUPFUCWJWCU-CVKSISIWSA-N	458.526	4.341	30	40	JIEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc4oc5ccccc5c4cc3OC)cc2C1=O	8824767	UHPSKEVJFMLMMS-UHFFFAOYSA-N	484.464	4.172	30	40	JIEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)s1	8838238	FUUNXSBOVYFMIU-SFHVURJKSA-N	456.955	4.278	30	40	JIEB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccccc2)N2C=CC(C(=O)c4ccccc4)=C[C@H]32)cc1	16037554	SSXJEOLBNAOUIU-FPCALVHFSA-N	488.543	4.373	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)c(OC)c1	16713768	LRYULYJEKJCFNX-DEOSSOPVSA-N	483.561	4.359	30	40	JIEB	
CCOc1ccc(N2C(=O)/C(=N\Nc3ccccc3OC)C(=O)N(c3ccccc3)C2=S)cc1	16981978	VVNJBMKXFVNFKJ-QYQHSDTDSA-N	474.542	4.227	30	40	JIEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OCC	20195820	GWYPZFFEQLFXOA-YDZHTSKRSA-N	484.334	4.230	30	40	JIEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20262793	YOPBXIBIKZSZRK-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
CCC[C@@H](CNC(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1ccc(Cl)cc1Cl	22988457	JWEFRUXXQRSAJQ-INIZCTEOSA-N	492.403	4.346	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccccc2OC)c([N+](=O)[O-])c1	34798628	OVSUKOREAYESAA-HAHDFKILSA-N	470.507	4.249	30	40	JIEB	
O=C1C[C@H]([C@@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@H]1[C@@](O)(C(F)(F)F)C(F)(F)Cl	73354577	AGMRKTJBFHLLHW-KYNKHSRBSA-N	463.095	4.222	30	40	JIEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1nc2ccccc2s1	101227673	VEMPADUNRQKGDU-NPNYCVGBSA-N	467.532	4.351	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C	102524877	UQQDKOMXGSHPIQ-GROYHEBESA-N	452.488	4.074	30	40	JIEB	
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCCC2	103528115	ZHABTNUPCQLNBG-RZTYQLBFSA-N	457.555	4.452	30	40	JIEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(F)cc3)o2)c(Cl)c1	408721727	XTKMBPRQUPGIIG-VROXFSQNSA-N	494.830	4.007	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(N)=O)c2ccccc12	409320543	BSRYCFCNCOFPPY-CQSZACIVSA-N	494.393	4.303	30	40	JIEB	
CCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=N/c4ccc(F)cc4)c4cccc2c43)CC1	584906311	XNZKEHRJJAOUQP-BYNJWEBRSA-N	476.552	4.243	30	40	JIEB	
CN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N/c1cccc(C(=O)O)c1	4083020	KZRMEPNZNLCERV-LVVZJAEZSA-N	460.353	4.447	30	40	JIEB	
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n21	8425900	JYQRTNWDSYMKLC-HTCWZNLXSA-N	497.620	4.052	30	40	JIEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1	9243799	CQIPJIJSAGIHHK-QFIPXVFZSA-N	464.474	4.100	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9436252	MTQXZMYIKOZBIT-HSZRJFAPSA-N	499.560	4.116	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	9455774	GKZXUPFBVXXICU-DEOSSOPVSA-N	475.545	4.349	30	40	JIEB	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1	9504767	NRYFPXJEKRTDOF-MHZLTWQESA-N	459.590	4.470	30	40	JIEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@@H](C)O[C@H](C)C1	9662048	GONXLDSOLVIFKO-WOJBJXKFSA-N	478.618	4.438	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)CC1	9765348	AJQNLTKCNZKKEB-OAQYLSRUSA-N	494.642	4.322	30	40	JIEB	
C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(Cc2ccccc2)CC1	19944121	BCPYWZBXNGLXRE-NRFANRHFSA-N	472.633	4.295	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33375402	MFFGKNBHIGOJRG-LJQANCHMSA-N	493.633	4.240	30	40	JIEB	
C=CCOc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1	96221509	CAGGLHMOTXLLIA-MRXNPFEDSA-N	488.448	4.288	30	40	JIEB	biogenic
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	100228116	QMMUBINOZXWFCU-KKTJTWDDSA-N	482.290	4.004	30	40	JIEB	
COc1cc(/C=N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	195549398	NIBRQWLUQHXOSY-PQIUJQQASA-N	455.599	4.331	30	40	JIEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)CC1	507786417	IULDOHKZTBNECF-UHFFFAOYSA-N	497.437	4.365	30	40	JIEB	
CCOC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2260914	AIWBLHSSFHGDKH-OAQYLSRUSA-N	481.496	4.171	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H](c2cccs2)N(C)C)ccc1O	9130673	LFXSXNZTPUBJIV-QVKFZJNVSA-N	484.599	4.405	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C	9463655	VNZDXASHGRRHFL-MRXNPFEDSA-N	481.553	4.038	30	40	JIEB	
Cc1ccc(C(C)C)c(OCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	9633138	NYNDFJBCNJBEPM-AXUOHLPSSA-N	489.663	4.399	30	40	JIEB	
N#Cc1c(NC(=O)CCN2CCC(C(=O)Nc3ccccc3O)CC2)sc2c1CCCCC2	9883772	LAYWADAYMWSBSD-UHFFFAOYSA-N	466.607	4.274	30	40	JIEB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1	13063330	AXXOGTVIRXEQKL-QGZVFWFLSA-N	489.553	4.482	30	40	JIEB	
O=C(c1ccccc1O)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]1(O)c1ccccc1	16477909	DMTIYGIVFIOEPZ-INIZCTEOSA-N	450.310	4.272	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	20227789	JVAKUFYDVJQIAC-XMMPIXPASA-N	464.562	4.180	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(OC)c(OC)c1	20310729	ORLHYBLQUHQOPN-DEOSSOPVSA-N	482.577	4.028	30	40	JIEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1	59513133	IANATLUXLMOHJE-RYOBIWAXSA-N	492.575	4.470	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	408998924	SPBBYTADKVFFQQ-ZHZULCJRSA-N	483.542	4.181	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1	409202618	SFAXMCBHTBNTDX-UHFFFAOYSA-N	452.507	4.365	30	40	JIEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(I)c1O	409337676	XUFBBBPVSONOCE-HWWZCSJCSA-N	472.329	4.270	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409340940	BMKXDJXPESAIPN-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	504551103	YVWODNONGPVXJE-HQKDPRQXSA-N	460.615	4.054	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(N)=O)c2ccccc12	1531311702	BSRYCFCNCOFPPY-FTQFDPMJSA-N	494.393	4.303	30	40	JIEB	
COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1	9310089	JUYTVYLPWULPLG-NRFANRHFSA-N	484.604	4.021	30	40	JIEB	
CCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1OC	12789202	HEHPFVSFTOUHJE-CMDGGOBGSA-N	453.970	4.367	30	40	JIEB	
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1	16779032	VLXXQGODZBPNGR-RMGXHZCESA-N	463.562	4.014	30	40	JIEB	
CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1	22906523	BNSVCKMDUZKXEC-UHFFFAOYSA-N	465.600	4.224	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102933409	RXDQYHAILVDUTM-GROYHEBESA-N	497.485	4.064	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1	409360550	QEMZTCQMZBMPIX-UHFFFAOYSA-N	493.903	4.314	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	1461122	ZPGIEKONTDXIEL-AUKWGBGVSA-N	455.551	4.040	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1OC(C)C	4765636	JBZKLCPZIBYALY-YJGRUCBDSA-N	499.604	4.055	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O	8438473	MYWMFDPIJHIZIY-MOSHPQCFSA-N	499.541	4.101	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	8845224	PBKYQVDPEVCFEL-QFIPXVFZSA-N	462.889	4.285	30	40	JIEB	
Clc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)c(Cl)c1	8872964	DCZPOYPTNNTYIF-AFUMVMLFSA-N	488.379	4.321	30	40	JIEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9302104	CUWNSJSFRIMVKF-IUKMQXEJSA-N	488.584	4.484	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9577820	DNQYHKUVZKQISR-MRXNPFEDSA-N	494.617	4.295	30	40	JIEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1	9662128	BMTGXJXGHXHNJN-DAFNUICNSA-N	467.938	4.331	30	40	JIEB	
C/C(=N\OCC(=O)O[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2	13003485	QQRQIZIDQOFIGI-VFKGCLKRSA-N	490.512	4.305	30	40	JIEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc(C)cc1-n1nc4ccccc4n1)N(C)CC3)OCO2	20112269	NBOZUYWLMORVOX-QFIPXVFZSA-N	482.540	4.078	30	40	JIEB	biogenic
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20228788	BBADMMTVKATMTQ-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
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)CCC1CCCC1	31357364	DLVOSEUFIRPIRM-TZZWAETGSA-N	486.649	4.303	30	40	JIEB	in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1Cl	97969089	RSUHLSMHFFDYOF-OAQYLSRUSA-N	469.900	4.353	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC	102497686	OBSCDSMUWGWNKJ-MWCANZRFSA-N	495.572	4.266	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1	102499740	POGINOJVGALLOB-ZHHPLPSFSA-N	453.535	4.194	30	40	JIEB	
C[C@@H]1CCc2nc(S[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c(C#N)cc2C1	103128968	WMHXPURTMZRIJN-KZULUSFZSA-N	456.365	4.265	30	40	JIEB	
CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	408728760	SYSPPOZIXBKUNF-PAHSPFOQSA-N	465.505	4.038	30	40	JIEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O	409001963	RLEAXXFPSDKOSZ-ULJHMMPZSA-N	474.557	4.392	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O	409008406	YAQKKRVNUNUNEQ-NVMNQCDNSA-N	471.918	4.239	30	40	JIEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O	409224107	KKRLOHCERPFOQW-UHFFFAOYSA-N	472.969	4.036	30	40	JIEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)sc2c1CCCCC2	3296064	WLZHDTOOXRQHGW-UHFFFAOYSA-N	459.000	4.245	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8996463	JPGMSROGBPLZDH-LJQANCHMSA-N	452.850	4.206	30	40	JIEB	
N#CCCn1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc21	9339398	IWHGFXZHZRWOTF-RMKNXTFCSA-N	470.529	4.174	30	40	JIEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1	20231417	FPKUTBVPALYRJH-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639414	CJCHATSCVHGQHB-YQBFYPLFSA-N	454.923	4.150	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	95483811	OJKKAPSSTBWOSG-DEOSSOPVSA-N	493.535	4.488	30	40	JIEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918626	BGGUBFNGVWSMLV-SIIYZMFISA-N	451.611	4.394	30	40	JIEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1Br	409213597	VANNZIIAEDSBCA-UCQKPKSFSA-N	497.357	4.144	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)OC)c1	409310625	BPDPDCHLWZAPSJ-HUUCEWRRSA-N	486.366	4.495	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl	409355641	DTCUAAYBWVNOIH-UHFFFAOYSA-N	480.864	4.134	30	40	JIEB	
O=C(COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1	409407589	MVNRTCMIPPHECG-NKSQBKDSSA-N	483.499	4.137	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1	409412210	UCZKRWVHOTWSCF-RUZDIDTESA-N	461.543	4.222	30	40	JIEB	
CC(=O)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531142686	OKVAOIVRLCCMEA-KSEXSDGBSA-N	487.310	4.172	30	40	JIEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O	8877412	PKZRBFKVMKDVRO-UHFFFAOYSA-N	488.725	4.446	30	40	JIEB	
CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2cccnc2)cc1	8995554	GZOVUOGNCPDWMU-NRFANRHFSA-N	466.545	4.420	30	40	JIEB	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1[C@H]1COc2ccccc2O1	9058063	UWRPZYCUAJTOGY-LJQANCHMSA-N	452.536	4.099	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1	9244250	AGBMICWNLTUWJZ-QHCPKHFHSA-N	454.542	4.391	30	40	JIEB	
C[C@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9378855	COVCRNIFGYANBT-DLBZAZTESA-N	466.607	4.237	30	40	JIEB	
C[C@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2	12609247	STYGRJBCQHCNKE-INIZCTEOSA-N	472.636	4.112	30	40	JIEB	
CC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC)c1ccc(O)cc1	12625695	SYTOTDYGRXGOGX-PTGBLXJZSA-N	470.507	4.336	30	40	JIEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(F)cc1	13403473	JMNFFNANXFXXBG-JJXNMMKVSA-N	497.333	4.411	30	40	JIEB	
COc1ccc(N2C(=O)/C(=N/Nc3ccccc3Cl)C(=O)N(c3ccccc3OC)C2=S)cc1	16978590	CNPXSAXWXZDAFM-MEFGMAGPSA-N	494.960	4.490	30	40	JIEB	
COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O	36079812	DUJIEIHIIADYPR-ZVHZXABRSA-N	472.465	4.427	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2cccc(OC)c2o1	72191485	RGGNUBFJAMOBPK-UHFFFAOYSA-N	464.503	4.315	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1	96101686	OKNQSQVPOYNGEK-XMMPIXPASA-N	475.545	4.349	30	40	JIEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1cccc2ccccc12	96306094	ZHXIHJJBLLSWPD-GBXCKJPGSA-N	495.564	4.304	30	40	JIEB	
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C#N)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O	136918695	QIAMDMGCPODJSV-UHFFFAOYSA-N	461.525	4.313	30	40	JIEB	
C=CCn1c(CCCCCCC)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1	408560866	PWRROKHVIYJKOZ-UHFFFAOYSA-N	460.644	4.445	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1	408702455	DOHGAHFJZGUCOX-MYILAFDMSA-N	465.546	4.497	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OCC	408859997	WWZZVACTOJYHEE-HMMYKYKNSA-N	464.518	4.278	30	40	JIEB	
CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OCC	409165073	SACRORGEYRZOMC-BVGVAWRYSA-N	495.601	4.190	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1	409342200	CTLDHARGWUUESL-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(F)cc1	409350635	UHUGCXZKKJANTJ-UHFFFAOYSA-N	498.308	4.474	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC	409403053	KNCZJNGOSWZEPQ-GOSISDBHSA-N	471.513	4.285	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1O	1130095	AKNGBGPREFNSAM-ATLLOTDBSA-N	479.529	4.078	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)c1OC	2378236	VSYFPQYTPQYVIA-RWPZCVJISA-N	466.501	4.318	30	40	JIEB	
N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1	3400955	WQKMJPMIFCYEEH-UHFFFAOYSA-N	455.499	4.265	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(F)cc1	8915952	LXTAGHKDQQSUEH-UDWIEESQSA-N	471.506	4.351	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O	9123934	OGCQUJBCAXDGBU-SFHVURJKSA-N	485.290	4.243	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	9427377	RYDWTUQPUGJGRD-QFIPXVFZSA-N	464.474	4.182	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C)o2)cc(OC)c1OC	12349963	LSKWEPSIGXDQEZ-MPBGBICISA-N	451.479	4.001	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cccc(OC)c1OC	20310752	GZELSNIFVOSCBA-QHCPKHFHSA-N	482.577	4.028	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1	27390712	NLSAMYZXJSYLFA-UHFFFAOYSA-N	463.559	4.272	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)c1	32503903	MQPAALVLRXZHPE-WDQZEOHESA-N	469.415	4.146	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	33721401	ZFMHFZHYEJHSPH-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c1=O)N2	100821578	MBQFZCONBFXWOX-IBGZPJMESA-N	476.514	4.241	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)cc2)nc1C	102799389	LACNZNFNKUSHCU-LFVOPCPISA-N	478.526	4.263	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102861087	BEZLAMRKOUODHQ-SBXHHDGASA-N	475.545	4.193	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	103858608	UGGNVZAWEGVBBV-HOGKFDNTSA-N	472.453	4.398	30	40	JIEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)[nH]2)c(C#N)c1C	253567469	KCATXWNTHUEHGE-UHFFFAOYSA-N	485.635	4.422	30	40	JIEB	
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)sc2c1CC[C@@H](C(C)(C)C)C2	408598765	AZHKWKVATZOZAZ-MRXNPFEDSA-N	469.607	4.365	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1Br	408816447	YVHIFUAAWFAZLR-GXDHUFHOSA-N	473.710	4.089	30	40	JIEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC	409200381	HZSAKZSRQCFSSM-YVLHZVERSA-N	496.379	4.095	30	40	JIEB	
C#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409282813	OAOKLMSHONTBOP-UHFFFAOYSA-N	469.295	4.085	30	40	JIEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc(F)c2)c(Br)c1	409401250	ATLVEFIVYIACCJ-SNHGZMDHSA-N	469.310	4.308	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1	702711	JETDTPFWOYIMBP-QHCPKHFHSA-N	463.486	4.474	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccnc2)cc1OC	1019496	QJKLKACMDGWVMI-HSZRJFAPSA-N	462.477	4.059	30	40	JIEB	
COC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccc(OC)c(OC)c2)c1C#N	2310487	UROIXSFDRDUVPM-UHFFFAOYSA-N	477.542	4.463	30	40	JIEB	
C=CCN(Cc1cccs1)C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C	10438029	ODAOXFJPTQNXMF-UHFFFAOYSA-N	485.631	4.208	30	40	JIEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccc(OC)c(OC)c2)cc1	13572563	BIQXRBZADFOBEN-XMMPIXPASA-N	486.528	4.128	30	40	JIEB	
CC1(C)[C@@H]2CC=C(/C=N/Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])[C@H]1C2	14358945	DMMOUGSBZRBCMP-IGVWVEKPSA-N	484.534	4.484	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1[C@@H]1COc2ccccc2O1	14759145	MPTQCDVZLCZFQP-LPHOPBHVSA-N	466.563	4.488	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccn3)c2c1	15920376	QURFHRMLBHXLRQ-JOCHJYFZSA-N	459.527	4.454	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC	20267746	FXMSGAFKQIJVKV-RUZDIDTESA-N	496.604	4.413	30	40	JIEB	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)c2C#N)C1	100100365	HNWRVDJSBDGEIL-BEADPVLRSA-N	457.555	4.308	30	40	JIEB	
CCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC	100871866	DVDAVVGXRZCZKD-HDAKKWKLSA-N	483.677	4.433	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287505	REWXRPDEUQBPMU-LFVOPCPISA-N	463.471	4.242	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC	102498390	KRFKAYPZWQUTTD-SBXHHDGASA-N	466.578	4.201	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2OC)c(C)c1	102527092	LMIPWCKIUOSPKE-NXLSWJSLSA-N	474.513	4.038	30	40	JIEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1	102650785	DHBBHPLEWKDTFH-LEQIOXTRSA-N	477.948	4.372	30	40	JIEB	
O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCS/C1=N\Cc1ccccc1	102778543	QGDDTWQMHZYOOS-TXYDOONASA-N	469.566	4.026	30	40	JIEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1	102861165	NNUOVDOYJUQADF-GOBYDPEUSA-N	465.546	4.257	30	40	JIEB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC	408965680	LLGQJXYOBMXRAD-GIJQJNRQSA-N	491.363	4.210	30	40	JIEB	
C=CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc([N+](=O)[O-])cc1OC	409062159	OQMLKUJDQKKCQJ-ZDQJFFFYSA-N	469.475	4.100	30	40	JIEB	
C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409305235	MMWMQHQTAKRFHD-UHFFFAOYSA-N	457.284	4.077	30	40	JIEB	
C#CCOc1cc(N(C)C)ccc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O	409310765	CZVOJABHDDOWDP-UHFFFAOYSA-N	481.394	4.462	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409357743	JQGASRRLRCLUSK-OAHLLOKOSA-N	485.997	4.348	30	40	JIEB	
C#CCOc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531242729	UQSKSEAXLBZPTO-KIQCMGJBSA-N	483.322	4.475	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)cc1	1531255954	YPFCMDSVUUZSOG-ORIWWDNXSA-N	486.366	4.495	30	40	JIEB	
COC(=O)C1=NN(c2ccccc2OC)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	2334968	JIQWRSXLOPCQTG-JOCHJYFZSA-N	455.561	4.420	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(O)c1	4767048	QJDKWDOJWJASOQ-PNDGYVOYSA-N	467.562	4.271	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC	9244066	HUTKTWOUNRUKDA-IUKMQXEJSA-N	480.605	4.494	30	40	JIEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1	9274984	XJJYUXVPVANFMV-NRFANRHFSA-N	466.969	4.135	30	40	JIEB	
CCN(CC)c1ccc(/C=C2\CCC(/C=N/NS(=O)(=O)c3ccccc3)=C2N2CCOCC2)cc1	12577240	IODRQWDFMTWQQI-JTOFFIFKSA-N	494.661	4.261	30	40	JIEB	
COc1ccc(Cn2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)cc1	12782074	CNSZFPNHQNHTMR-KRWDZBQOSA-N	470.554	4.444	30	40	JIEB	
O=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12789318	HTHVWOWZACEUBW-JXMROGBWSA-N	474.991	4.381	30	40	JIEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C)c(C)c2)cc(OC)c1OC	18198217	OYZYLFOZVIGDCW-MZNJEOGPSA-N	460.534	4.336	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20561778	VLIWKBAIGJRMMJ-YJGRUCBDSA-N	499.604	4.057	30	40	JIEB	
COc1ccc(CN/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1	20575703	JFMOKOVWRMTXOX-STZFKDTASA-N	454.573	4.229	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1	20595348	JTAFWDPDRLEFDA-YTJPUZGESA-N	468.594	4.099	30	40	JIEB	
N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55414551	UTDOJRSRMAYYBS-XMMPIXPASA-N	477.568	4.303	30	40	JIEB	
N#Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2c1CCC2	96682212	ZYOMBJPQJFOYTL-UHFFFAOYSA-N	456.615	4.454	30	40	JIEB	
COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C(=O)N2CC(C)C)cc1	97466928	UNQYSGLTEVFWME-RSOZMKCKSA-N	470.547	4.427	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O	102558602	XVPRMBMIFSKYIR-PKAUSPCKSA-N	497.588	4.280	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C	102705710	RXSQDQZUQVIWPA-LFVOPCPISA-N	478.526	4.263	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)c1	2409668	GIXBLYCYZVNLKW-JFLMPSFJSA-N	471.542	4.199	30	40	JIEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(=O)OC)cc2)c1	3284525	OXZXDBAXUQYODX-UHFFFAOYSA-N	451.500	4.074	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)sc2c1CCCCC2	3325722	BTPYVJOBADAXNV-FQEVSTJZSA-N	491.569	4.005	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(C2CCCCC2)c1C	9512489	PGNKCWDHBOPJFF-UHFFFAOYSA-N	474.609	4.400	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	9993770	OADRZFJKAPWDNC-VWLOTQADSA-N	478.589	4.003	30	40	JIEB	
Cc1nn(CC(=O)c2cn(CCC#N)c3ccccc23)c(C)c1S(=O)(=O)N1CCc2ccccc21	12542977	SIUMLMMMQLROMH-UHFFFAOYSA-N	487.585	4.003	30	40	JIEB	
COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC(C)=O	19682345	WOVMFNKIOQCQAO-RDRPBHBLSA-N	471.557	4.351	30	40	JIEB	
CCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C(\C)c4ccccn4)n3)cc2s1	20608384	PBNCSRBRDAJFGD-BRJLIKDPSA-N	484.636	4.488	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)c1	32506585	IYOLKACRGCGFMX-PZZZIOLDSA-N	469.415	4.146	30	40	JIEB	
CCCCn1nc(C)c(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)c1Cl	102787744	WWAQHPFBBQKPEM-AUKLSUENSA-N	478.018	4.110	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2F)nc1C	102925516	PNMPUQBLQUMTND-WOOAAIBNSA-N	496.516	4.321	30	40	JIEB	
N#CCc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	226063906	SVPMVDGUEHJINL-UHFFFAOYSA-N	498.402	4.345	30	40	JIEB	
C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408929073	GUOAQKOYIOLNIO-QVAAVVQOSA-N	453.520	4.443	30	40	JIEB	
COc1ccc(N2C(=O)C(=Cc3ccc(OCC#N)cc3)C(=O)N(c3ccc(OC)cc3)C2=S)cc1	408994716	ZUABYFMXPLFMIO-UHFFFAOYSA-N	499.548	4.354	30	40	JIEB	
CCOC(=O)Cn1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21	409304487	LGHNREHRFSMIHK-UHFFFAOYSA-N	481.350	4.121	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)O	409310126	QTCVIYZPURVTLV-UONOGXRCSA-N	472.339	4.407	30	40	JIEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)SC1=S	409332916	SHRSOOCJRHGRTK-MOSHPQCFSA-N	454.573	4.408	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(OC)c1	409334626	UPIHYIAASYDYLJ-AWEZNQCLSA-N	499.365	4.474	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	409344972	KLZLERAGXBJHSE-UDWIEESQSA-N	454.460	4.087	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	409351748	WNACZXRCAIZYBX-SFHVURJKSA-N	470.624	4.087	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9066071	WFONVOZDAXSVHL-SBXHHDGASA-N	499.007	4.273	30	40	JIEB	
O=C1N/C(=N/N=C/c2ccc(N3CCOCC3)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1	9087024	MFFPBKZVRROHNR-CPUXBYDOSA-N	476.574	4.002	30	40	JIEB	
O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12920971	OGGNRHBUVZCNFU-UHFFFAOYSA-N	474.995	4.115	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(F)c2)cc1OC	15920278	RYHUYXOVIZUAEP-JOCHJYFZSA-N	451.450	4.257	30	40	JIEB	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/Nc1nc(=O)c(C(C)(C)C)n[nH]1	27525685	FAAZFBIWTBWFCO-WYMPLXKRSA-N	484.354	4.199	30	40	JIEB	
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1	40146701	UEBDOZPDKKBATE-WJTDDFOZSA-N	471.604	4.234	30	40	JIEB	
O=C(N1CCN2CCC[C@@H]2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97956279	BVMGONMPTJZNKR-SSDOTTSWSA-N	472.245	4.032	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)c1	102507091	SLVPPHDLRVGCNN-SBXHHDGASA-N	474.513	4.038	30	40	JIEB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(OC)cc2)NC1=O	408966593	PIEQWRYERYJGQO-WOJGMQOQSA-N	491.363	4.291	30	40	JIEB	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	409049710	XXPRTMKSGJVBBG-XDHOZWIPSA-N	470.934	4.344	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)OC)c2ccccc12	409289494	NBCRWHVEFYBSPU-CQSZACIVSA-N	481.350	4.292	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c2c(c1)OCO2	409310610	BJLXWKBXVBACFV-UHFFFAOYSA-N	458.312	4.121	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1	409350036	WUGMDAONPSIEDT-OAHLLOKOSA-N	455.971	4.339	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	2190963	NRYKTVAPOXHBBG-MWTRTKDXSA-N	467.543	4.028	30	40	JIEB	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccc([N+](=O)[O-])c1	8861144	LESXXBMDQKQXMO-PCLIKHOPSA-N	475.482	4.280	30	40	JIEB	
Cc1ccc(NC(=O)CCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1Cl	9328338	UXDCIQXYRBEFOW-UHFFFAOYSA-N	453.955	4.195	30	40	JIEB	
COc1cc(-c2nc3n(n2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC	9602015	OXLPSVGDBOYAKJ-NRFANRHFSA-N	461.522	4.024	30	40	JIEB	
N#CCCn1cc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc21	15279535	HTSWMWRZJJOAPY-UHFFFAOYSA-N	454.408	4.350	30	40	JIEB	
COc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	19708295	DZMJCLZTFPCJKW-UHFFFAOYSA-N	496.611	4.366	30	40	JIEB	
COc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Br)c1OCC#N	59136132	WOLCEUNOLLKSAW-XYOKQWHBSA-N	490.310	4.171	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC	102861321	HPLRAYNXTDHVPI-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102884637	ZNFNRIPAOWSBET-NXLSWJSLSA-N	481.545	4.095	30	40	JIEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br	137473138	MACSDEBOEJJHDL-OCCRYCDCSA-N	490.394	4.404	30	40	JIEB	
CC(=O)[C@@H]1[C@H](c2cccc(I)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12	231394161	SXSDSLKBZGCQBZ-HBMCJLEFSA-N	465.294	4.407	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3cccc4[nH]ccc34)C[C@H]1C)C2=O	604404823	SMNZBYCVTVKALY-SHZVTRLKSA-N	466.921	4.435	30	40	JIEB	biogenic
N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1	2622686	PWMJYKIRGYQILG-UHFFFAOYSA-N	498.967	4.114	30	40	JIEB	
C=CCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O	3052179	QCOWBRCEVKVEBN-UHFFFAOYSA-N	459.527	4.081	30	40	JIEB	
COc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@H](Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1	6142069	PHGOWNKWSKYHBJ-YTLMXASBSA-N	450.476	4.028	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Br)cc1	8741873	KAJNFWFGOXQAOM-LKKXKRCMSA-N	465.760	4.053	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1	9046831	SXJPGLAXIMANKI-QHCPKHFHSA-N	461.493	4.256	30	40	JIEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c(OC)c1OC	9421054	OBDYZNCNYZRICE-UUYOSTAYSA-N	460.486	4.076	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	9465541	TWOLNUBFPUREAF-ZUVQJFRASA-N	459.502	4.261	30	40	JIEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)N2CCCCCC2)CC1	9620415	BASUNHSVRJORTO-GOSISDBHSA-N	456.656	4.330	30	40	JIEB	
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	12629536	UXIWDPKDAWTCRH-UHFFFAOYSA-N	494.646	4.079	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(O)cc2)cc1OC	15920306	BURPRNBAZGKDFB-XMMPIXPASA-N	477.488	4.370	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c(OC)c1	16750530	MHQHWLIPIJNGML-LMKMVOKYSA-N	486.524	4.201	30	40	JIEB	
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2	17287194	XOWWKJAJPSVRHI-GOSISDBHSA-N	455.580	4.490	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCCCO2	35682808	OVLOSOITBWAZSB-UHFFFAOYSA-N	452.536	4.032	30	40	JIEB	
N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)COc2ccccc2F)CC1	36628877	LFNNJTWHJXNJRP-MDZDMXLPSA-N	466.900	4.237	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1	102805106	CAKDRWWWUWBXCF-LFVOPCPISA-N	469.291	4.380	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)/N=C3/N=C4C=CC=CN4Cc4ccccc43)c2)cc1	102944630	DGDYAUJIIHHLKJ-PBBVDAKRSA-N	498.564	4.381	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc(Br)ccc1O	408543782	QHLIILZBFDEMBI-UHFFFAOYSA-N	489.351	4.028	30	40	JIEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	408754915	PDDRSMNHKTYZLW-ZHZULCJRSA-N	481.511	4.254	30	40	JIEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC	409052178	GRSRDOVORHNGJS-HKWRFOASSA-N	465.527	4.122	30	40	JIEB	
N#Cc1ccc(COc2ccc(Cl)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1	409119146	RMSDCGRWLVORCH-VCHYOVAHSA-N	458.948	4.467	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2)cc1	409307973	VNXVGKYMOSKZEG-UHFFFAOYSA-N	491.345	4.367	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)=O	1531275578	PGYRFCHNZGRMIW-LFWZTCNZSA-N	472.339	4.489	30	40	JIEB	
O=C(O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br	1531383126	BYDIUSSUDZNETH-DHRITJCHSA-N	478.302	4.172	30	40	JIEB	
CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1	2370970	UDPGWWMKHRUIDT-YVWYTEFXSA-N	455.562	4.024	30	40	JIEB	
CCOc1ccc(Oc2c(/C=N/N3C(=O)N[C@](C)(CC)C3=O)c(C)nn2-c2ccccc2)cc1	3312249	DBBONVDYAYETCU-HLHNIQGOSA-N	461.522	4.426	30	40	JIEB	
Cc1ccc(OS(=O)(=O)c2ccc(C)c(Cl)c2)c(/C=N/N=C2/NC(=O)[C@@H](C(C)C)S2)c1	8400518	OOFNSHMSEADANG-XLHYMUBZSA-N	480.011	4.302	30	40	JIEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12	8871191	JUYVOVLGWXLNHE-LGJNPRDNSA-N	472.555	4.425	30	40	JIEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1	23295585	VKRQDYVWPUGWIA-UHFFFAOYSA-N	488.510	4.424	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	32508142	WEQYYFRULRTIIJ-KDAGDKNYSA-N	458.605	4.057	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1C	98087152	OJJLPYVZNVLEFE-JFLMPSFJSA-N	457.486	4.041	30	40	JIEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCC(=O)OC	409100101	UUOQUONGMTTYPP-KTZMUZOWSA-N	476.249	4.259	30	40	JIEB	
C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1OC	409140612	KNIZDYOLJZSXBC-SFHVURJKSA-N	476.348	4.289	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409349995	WUUBJXXHQMSMDI-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br	805195	RUMPQGYSGMSMKV-CNHKJKLMSA-N	470.146	4.426	30	40	JIEB	
COc1ccc(-c2c(C#N)c(SCC(=O)NC[C@H]3CCCO3)nc3c2C(=O)CC(C)(C)C3)cc1	1098239	YNLHXHSTKKHXJE-GOSISDBHSA-N	479.602	4.171	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1	4786997	IGVPHLJCKRIXCL-PNDGYVOYSA-N	467.562	4.184	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC	9354350	VBRDNCVIKWRMJI-NSYGIPOTSA-N	495.572	4.422	30	40	JIEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934725	GBWZUEVDMKNXLU-MHECFPHRSA-N	457.530	4.184	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20441173	JAMAGIFMRCKERB-AREMUKBSSA-N	492.616	4.194	30	40	JIEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)c2)c1	25049209	RFXWCAYDQLKACI-JOCHJYFZSA-N	458.539	4.178	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCC(=O)OC	59106043	UEAIACWGHXSXFI-LICLKQGHSA-N	464.902	4.321	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OCC)c1OCC(=O)OCC	59135619	RRZQDEAPKHCSPN-DEDYPNTBSA-N	496.491	4.402	30	40	JIEB	
O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21	59490103	RZMKPAWPXNSOMC-UHFFFAOYSA-N	453.498	4.380	30	40	JIEB	
O=C(/C(=C/Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1)c1cccs1	101004038	MCLYSFKIFABJHK-VBKFSLOCSA-N	451.895	4.411	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	101287167	USVUMBSARBBLTD-ZHHPLPSFSA-N	476.485	4.191	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102542534	PIWHUXFQWJXZQN-SBXHHDGASA-N	495.576	4.456	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1OC	102732173	POKQTVUFDNCTJE-YDJIHCHBSA-N	499.317	4.389	30	40	JIEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1	102897091	AGLBSQAZBLLMEH-ONQGDUAMSA-N	498.579	4.020	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	169682500	RFJWHYIMVCMRNC-MJNRLEINSA-N	475.501	4.104	30	40	JIEB	
CCN1C(=O)/C(=C\c2cc(Cl)ccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409150308	BHYPEAQXYBKBOG-SQJAOTTLSA-N	471.966	4.142	30	40	JIEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OC	409288799	JHJPRQHBAHITBP-UHFFFAOYSA-N	481.144	4.129	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1	409340623	AHFAJBUVAHOPQA-UHFFFAOYSA-N	472.244	4.387	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)OC	1531311688	BAOHDNDKMQIXIS-VMMVTCMBSA-N	486.366	4.495	30	40	JIEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1	2329028	VNNNXYYCGRCZGL-MZJWZYIUSA-N	475.505	4.029	30	40	JIEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)c1	2432413	SGGQLFNIJYQALK-JFLMPSFJSA-N	455.543	4.499	30	40	JIEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)cc1	13423926	OPUIPQPAYAOJIT-FBMGRCJOSA-N	482.345	4.076	30	40	JIEB	
O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14240672	IWYBXVATTSVDTC-UHFFFAOYSA-N	475.570	4.426	30	40	JIEB	
Nc1nc(N2CCCCC2)nc2c1[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2	20635480	KBXQUPDVVSTDFY-QGZVFWFLSA-N	454.372	4.376	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33743556	FOBZDPSQOYHOJN-SFHVURJKSA-N	493.633	4.186	30	40	JIEB	
CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	34875443	QJGVOIBKEFNNPX-UHFFFAOYSA-N	457.596	4.252	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@H]2c1ccc(C(=O)O)cc1	44859239	AWGYIBSRXGDAPH-QFIPXVFZSA-N	456.502	4.492	30	40	JIEB	
Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	89512657	YTTGLLJBRVNNNT-QHCPKHFHSA-N	486.458	4.260	30	40	JIEB	
CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1	100914894	GOAUCJXLGFBQOU-VJBWXMMDSA-N	474.513	4.083	30	40	JIEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)cc(I)c2O)cc1	113862364	VMTRBJDAKIVWBJ-FRKPEAEDSA-N	462.041	4.114	30	40	JIEB	
O/N=C/c1cc(I)c(OCc2ccccc2F)c(I)c1	409081631	HGUDCOWFDVFDDQ-CNHKJKLMSA-N	497.045	4.422	30	40	JIEB	
CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409158381	XHPAKHVQDWFZHS-UHFFFAOYSA-N	494.646	4.079	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC	1531256564	NUANFOGYMYJJOF-ZVHZXABRSA-N	457.372	4.458	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531385039	ROWLJCBIXMWGAP-DCMOEJRUSA-N	486.484	4.184	30	40	JIEB	
COc1ccc(CN2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	2412348	TZJHTBLPZUMVSY-HSZRJFAPSA-N	476.451	4.005	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1	8905064	SCCUFAJCEZHUFP-MOBKVPTQSA-N	499.405	4.387	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9071221	JOAVWEXXFXMQAV-HSZRJFAPSA-N	463.509	4.478	30	40	JIEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1cccc(Cl)c1Cl	12417023	BPIOMJFFJIOXQB-ZLFSKHNOSA-N	453.307	4.492	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2CC)cc1	13423939	QMZJLMRDYDQLCS-FNWSHLARSA-N	459.955	4.497	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)oc12	13692048	NZERNSLXKSRCTF-QFIPXVFZSA-N	475.476	4.446	30	40	JIEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C	14133880	XSVKQUMPJFDCMU-FQEVSTJZSA-N	476.046	4.396	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	19848587	IOKMRQXKIALKLL-VWLOTQADSA-N	463.530	4.294	30	40	JIEB	
CS(=O)(=O)[C@H]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C#N)C1	35572232	MLSTUJPKYPACTE-SFHVURJKSA-N	450.585	4.292	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101287863	QFSJFHRPFACTFJ-ZHHPLPSFSA-N	471.469	4.177	30	40	JIEB	
N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	102116428	JPIPMNAMKCZDTH-QZUPYORJSA-N	497.374	4.231	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1Br	408816555	YYGZYHYTBYKQGT-LFIBNONCSA-N	455.308	4.297	30	40	JIEB	
COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(Br)c(I)o1	408855555	GCOBGHNJFABNHE-UUASQNMZSA-N	451.014	4.314	30	40	JIEB	
CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCC#N)N(C)C2=S)cc1	409037316	MXHKWVPPFBBZMR-AQTBWJFISA-N	472.364	4.355	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC	409085821	ZTYODNDJIBKUSI-YDRQLGOLSA-N	470.410	4.403	30	40	JIEB	
CC[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409281455	DLLRDJKGCYRNFX-GFCCVEGCSA-N	459.300	4.435	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC	409327874	XMCCURCMRSPQDE-GFCCVEGCSA-N	459.300	4.472	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	409344588	HMIMOCNHJGIDRF-KBXCAEBGSA-N	496.464	4.488	30	40	JIEB	
Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409409910	RVZILUKJZCFRPT-LATRNWQMSA-N	479.330	4.118	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OC	1531329397	UQBDCDOPOGEKLE-REMUQMNCSA-N	472.339	4.107	30	40	JIEB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	1531382568	NJHZTBHERWINCV-OQIQZUQJSA-N	471.513	4.285	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	3631037	KVOBPTPXMJJCEO-LAMXGVLKSA-N	489.568	4.442	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Br)cc1	9145699	YLXXAVBUXKWWAZ-UHFFFAOYSA-N	473.352	4.353	30	40	JIEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c([N+](=O)[O-])c1	9403852	ZBGJXLLFWFXWRG-LRJXLTTPSA-N	491.529	4.159	30	40	JIEB	
CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1[C@H]1CC=CCC1	9483385	UYLABOBBWPHWCI-DCFHFQCYSA-N	464.654	4.355	30	40	JIEB	
COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c1OC	9576484	KPZIZVWBVHRJLS-MTJSOVHGSA-N	456.447	4.227	30	40	JIEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1	12421256	CANMXMGSDRQXDZ-UHFFFAOYSA-N	466.563	4.255	30	40	JIEB	
C[C@@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2	12609245	STYGRJBCQHCNKE-MRXNPFEDSA-N	472.636	4.112	30	40	JIEB	
COc1cc(C#N)cc(Cl)c1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	13097000	KYJIVLSBYNGHSS-UHFFFAOYSA-N	491.997	4.111	30	40	JIEB	
CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)C=C(/C=C/c2ccc(C)o2)CC3(C)C)CC1	13117779	JHQCWYVXAVPNEP-SOFGYWHQSA-N	478.618	4.402	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)nc1C	13570527	BAUBRLUZSULGLV-SFHVURJKSA-N	482.489	4.169	30	40	JIEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1cccc(F)c1	13660540	QBYUODIUPGTILK-YUCJCZDXSA-N	483.306	4.020	30	40	JIEB	
CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N\Nc1nc(-c2ccc(O)c(O)c2)cs1	17222645	QCRYTXCQPSMYAX-HSVKZCTASA-N	453.549	4.453	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(SC)cc2)cc1OC	18199080	YRVKTWPYTZMKLG-QRQCRPRQSA-N	463.563	4.015	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639250	UZICHHYKPAAOGB-ZKACAFABSA-N	489.833	4.491	30	40	JIEB	
C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OC	41082448	AOENOYSZTPRBJF-VZGCRCKKSA-N	489.528	4.340	30	40	JIEB	
O=C(Nc1ccc(NC(=O)/C(O)=C\C(=O)c2ccccc2)cc1)/C(O)=C\C(=O)c1ccccc1	100469463	DSEIBMLYDNKZTL-DFEHQXHXSA-N	456.454	4.213	30	40	JIEB	
C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5	100747102	YWZDAAWBEIZRMC-HQVUIPKPSA-N	467.606	4.252	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102488140	MHTQROMBADAVHI-MRJHHRETSA-N	450.878	4.071	30	40	JIEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102562617	ZDHUGFUZDDLUKS-KMTZBVMPSA-N	457.530	4.027	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1	102611728	QFJMHYISERKNKR-HOGKFDNTSA-N	460.442	4.238	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OCc1ccccc1	102883853	MLLLNGZXPFDROS-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1	222729274	WPSAGYSBFCCMMW-UHFFFAOYSA-N	475.448	4.395	30	40	JIEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccccc1I	408591241	SFPSQUTUIHTRPP-KEWMMQSOSA-N	499.352	4.230	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1Br	409337703	YNMZUPANPAIGMO-MWOTXQIQSA-N	496.408	4.223	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC#N	409344702	JSAGCEBCHUWNDT-GRSHGNNSSA-N	471.922	4.234	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2	714617	BCVNBKUMQWINPP-OAQYLSRUSA-N	464.493	4.145	30	40	JIEB	
CS/C(=N/S(=O)(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12555388	FXPCPMHGQBTWSP-UHFFFAOYSA-N	494.085	4.096	30	40	JIEB	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	19938500	JFCIWKJBZOPBCN-VWLOTQADSA-N	494.588	4.167	30	40	JIEB	
COc1ccc(OC)c(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c1	20558880	FPNMVIHLQQIWKV-HZHRSRAPSA-N	450.516	4.190	30	40	JIEB	
CCC/N=C1/S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C	100182170	LPAUOXUZGSBGDU-MIDMQXMASA-N	460.983	4.267	30	40	JIEB	in-vitro
Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1	102629387	AYKJMDDEPNHFNO-MEFGMAGPSA-N	460.511	4.372	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1	102856855	NHGBACXIJROVDP-NHFXJNLRSA-N	474.351	4.224	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1	102858018	LYNTXHIZRDKROV-XTNNDJGYSA-N	468.981	4.427	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)s1	224143630	MAXUXVOHCDFJSJ-UHFFFAOYSA-N	478.596	4.098	30	40	JIEB	
COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCC(=O)Nc1ccc(F)cc1	408931901	RUNTVZPGAZKSCQ-OGLMXYFKSA-N	463.509	4.439	30	40	JIEB	
COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O	409132395	ZPJSOOYIOICGII-YBFXNURJSA-N	458.923	4.482	30	40	JIEB	
Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1	409134288	OOMSPTCEBALZOP-KEBDBYFISA-N	469.439	4.415	30	40	JIEB	
C[C@H](Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O	409293150	WZSVKVGMCXUCAB-ZDUSSCGKSA-N	472.339	4.191	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1C	409333483	TZRNKBFGDNLZJQ-MRXNPFEDSA-N	453.543	4.133	30	40	JIEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409342311	BDVJJPSALMPBSA-MRXNPFEDSA-N	469.998	4.017	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	409352473	VYKBGDDTABBAII-FYJGNVAPSA-N	468.487	4.478	30	40	JIEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1	409357708	JNCVOUSWOUDJGA-UHFFFAOYSA-N	480.864	4.134	30	40	JIEB	
Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)c2)c1	515626326	YZAFASVVQXHPKH-UHFFFAOYSA-N	475.979	4.430	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](C)CCc3ccco3)C[C@H]1C)C2=O	604406306	FYYPFVWDFAEMRT-CDEUHXGRSA-N	459.926	4.368	30	40	JIEB	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1OC	1431220	KTRXIXPOGPUWDC-FYSMJZIKSA-N	493.556	4.256	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	6601834	KDIZWUOPGXPPRJ-XMMPIXPASA-N	474.513	4.276	30	40	JIEB	
N#Cc1ccsc1NC(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1	9672464	UEWYUHVKTSPOKO-UHFFFAOYSA-N	493.545	4.281	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	17162435	DJZVJVBYNNOLRQ-DEOSSOPVSA-N	474.513	4.194	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	20029589	YEBLXNTYQOSGTJ-VWLOTQADSA-N	496.604	4.417	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccs1	20219853	SMLGQIHPINVCOH-FQEVSTJZSA-N	454.548	4.423	30	40	JIEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1OC	21799723	MJLNNAWDYQEXEA-ONNFQVAWSA-N	478.936	4.350	30	40	JIEB	
C[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N	22028219	YIBDASOQNGOKSZ-XRPDSERCSA-N	468.433	4.162	30	40	JIEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)cc([N+](=O)[O-])c3O)S2)cc1	22573068	IAPJUOAEHMWPMR-OVCLIPMQSA-N	464.297	4.353	30	40	JIEB	
CC(=O)c1sc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)nc1C	27526149	PMUYRHCIECVDGI-UHFFFAOYSA-O	450.371	4.302	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1F	33392927	MPQPMABYZGPNGV-MRXNPFEDSA-N	467.570	4.387	30	40	JIEB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Br)c1OCC#N	59135484	IIRUSTHGZXHXNL-OQLLNIDSSA-N	488.269	4.396	30	40	JIEB	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)O)c2=O)cc1	108448054	UQLVFVQXDSKGMA-NRFANRHFSA-N	473.566	4.381	30	40	JIEB	biogenic
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1C#N	409129301	FRJNTZTVOIEUQN-QHCPKHFHSA-N	474.513	4.000	30	40	JIEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	409338280	HEHOQYYHZREKIK-UHFFFAOYSA-N	453.524	4.011	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1	9012544	ZFBDBLTTWDCKQI-NRFANRHFSA-N	493.362	4.433	30	40	JIEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)ccc2O1	9292606	NVPZWFWRNFXONL-HJPURHCSSA-N	461.493	4.014	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12402198	VCSBAIUGIHELEK-RUZDIDTESA-N	485.506	4.117	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1	12622545	FHJMSHXDNRYAGD-BUVRLJJBSA-N	498.517	4.012	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16741408	GHUDHHSGEALMJQ-XMMPIXPASA-N	474.513	4.276	30	40	JIEB	
COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)cs2)cc1	18164704	IWMPEUYUPSOFNZ-YDVBXTEXSA-N	486.619	4.063	30	40	JIEB	
CCOc1ccc(C(=O)C[n+]2ccc(-c3cc[n+](CC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1	26441646	XALHZTOHYLEOCJ-UHFFFAOYSA-N	482.580	4.492	30	40	JIEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102500372	IYKKUVSQCIGEEP-NXLSWJSLSA-N	475.545	4.193	30	40	JIEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102804141	DAIHQVAUVNDOQR-MOBKVPTQSA-N	476.485	4.183	30	40	JIEB	
Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2nc2ccccc12	139105105	WLMOQACMFYIXJI-UHFFFAOYSA-N	468.465	4.445	30	40	JIEB	in-vitro
N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)CC1	222561768	QYGXIBLSLAIDKZ-UHFFFAOYSA-N	459.571	4.434	30	40	JIEB	
CCOC(=O)COc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O	409314257	FKGWEMNHQSQTRN-HNNXBMFYSA-N	486.366	4.497	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)cc1	4765855	FEVLUPPOECPYQT-AECOYVPUSA-N	467.562	4.271	30	40	JIEB	
COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	8969458	MNRUDJNFKGACQZ-QHCPKHFHSA-N	476.451	4.005	30	40	JIEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1	9045743	YGDPKXYTBSAIQP-OAQYLSRUSA-N	496.361	4.323	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2CC)cc1	9763432	FMZOGSLPCRUBGW-FGGSVNHKSA-N	459.955	4.497	30	40	JIEB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(F)c1F	14271482	HHCUYTAOIOPTLU-SSDOTTSWSA-N	457.474	4.436	30	40	JIEB	
O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1	16958281	KBMDSGSRUDPRRF-PSYZWBJOSA-N	458.499	4.473	30	40	JIEB	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC	19890654	FJYSJACZCHMQAV-UHFFFAOYSA-N	467.562	4.474	30	40	JIEB	
Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)s1	21704610	VJAGHMBIGNAGGA-UHFFFAOYSA-N	499.662	4.231	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(Br)cc1	24176942	QWRICRNFYBHBRU-UHFFFAOYSA-N	450.387	4.389	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C	34891037	FWYGUIJOKRGKLH-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC	102642850	OBSCDSMUWGWNKJ-NEMSTITPSA-N	495.572	4.266	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC	408852904	JORULOCDQUURTF-SDNWHVSQSA-N	475.353	4.235	30	40	JIEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1	408859008	VALCPABBOIQPSL-MFOYZWKCSA-N	477.336	4.121	30	40	JIEB	
C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC	408882532	QQUIPKIRNOCDQU-UHFFFAOYSA-N	452.466	4.291	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccccc1	409144498	FUXJPELXOBOWDT-HXUWFJFHSA-N	484.346	4.492	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1	409146324	SKSAVJAQBHEDPP-QFIPXVFZSA-N	467.493	4.268	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1	409321807	JTGVPJITXZNZPN-INIZCTEOSA-N	469.383	4.391	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C	6089516	XALHTWOOJIPFFB-LJQANCHMSA-N	493.541	4.123	30	40	JIEB	
C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC	8845314	UIYVMXZWUZZIAD-AREMUKBSSA-N	468.513	4.496	30	40	JIEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	9244330	JUEXCJQUVBSBHS-QFIPXVFZSA-N	462.889	4.285	30	40	JIEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)CC1	13533110	USXAWEJQZJVDKU-RGEXLXHISA-N	471.380	4.211	30	40	JIEB	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1	13800337	KCBKPRXOQRETPB-YZSQISJMSA-N	475.553	4.256	30	40	JIEB	
COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	14068597	TVCMFWCLGLMIIF-DEOSSOPVSA-N	481.618	4.111	30	40	JIEB	
C=CCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1	15483222	SZZSARQSVWRILC-UHFFFAOYSA-N	453.486	4.372	30	40	JIEB	
C=CCn1cc(-c2ccc3c(c2)OCCO3)nc1NS(=O)(=O)c1cccc(Br)c1	16711750	YGSFBPUVDZPJLY-UHFFFAOYSA-N	476.352	4.071	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1	16734401	UPMRSDQXLUKOMJ-QHCPKHFHSA-N	461.470	4.337	30	40	JIEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1C	25394131	DAPVDVFSUYLRKO-UHFFFAOYSA-N	458.514	4.246	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639436	UTYKKULYZKLPMB-OBVRQNTFSA-N	454.923	4.006	30	40	JIEB	
O=C(Oc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1)c1ccccc1	33395605	KWDFNECQMGNMIR-USHMODERSA-N	495.543	4.117	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1	104190421	PLJRFEOJWMIPCL-NXLSWJSLSA-N	467.562	4.497	30	40	JIEB	
CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)cc1	229810087	XDPZRTZZFOLITE-XARADAHVSA-N	463.571	4.371	30	40	JIEB	
C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC	408573990	UISRIUCBUQDHSF-FQEVSTJZSA-N	488.953	4.368	30	40	JIEB	
COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1	409130721	XPTJXAHZCPAUCQ-JTCJXGLCSA-N	484.468	4.123	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(OCC)c1OC	409146534	TWYYGTQNBPTLLX-CPNJWEJPSA-N	450.560	4.271	30	40	JIEB	
CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c1=S	409155317	QTLSBPVDIOTVLH-UHFFFAOYSA-N	494.646	4.123	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1Br)OCO2	1531332050	CPHGZRYLUFWLHK-LSFURLLWSA-N	493.155	4.485	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1	1867510	GOKDUVLIDKVODZ-JCAJYURWSA-N	485.392	4.271	30	40	JIEB	
COc1cc(/C=N/n2cnc3sc(-c4ccccc4)cc3c2=O)cc(Br)c1O	3323382	KNPORXYLWUFQBM-AUEPDCJTSA-N	456.321	4.484	30	40	JIEB	
C=CCNC(=O)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1	8685729	WOTRZYIYHMNDFF-UHFFFAOYSA-N	479.440	4.056	30	40	JIEB	
COc1ccc(/C=N/Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c(C(=O)O)c1OC	8926438	QDIGNAWMDCLKEJ-MZJWZYIUSA-N	482.500	4.189	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)c1	9048390	FUQBLMYDOYLTAP-UHFFFAOYSA-N	473.554	4.033	30	40	JIEB	
O=C(CCc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	12376263	DNUQXQCKVIUBSH-XMMPIXPASA-N	456.464	4.086	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Cl)c1	20219238	AVAZEOZTHRDDAC-JOCHJYFZSA-N	466.969	4.216	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(F)cc1	20289285	YETOMYMBYCBHPS-MZNJEOGPSA-N	466.553	4.459	30	40	JIEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)ccc1O	27988082	WIKYMDLWOJYGGR-DEOSSOPVSA-N	483.561	4.359	30	40	JIEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)cc1	32506591	UKAJUDQZPMGKFV-WDQZEOHESA-N	469.415	4.146	30	40	JIEB	
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(Cl)c(O)c(OC)c1	33834240	JKOJYISGDMYYBG-YTFZCUSUSA-N	491.968	4.009	30	40	JIEB	
O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)c2ccccc21	59490105	NBKCZMXPIYCIRT-UHFFFAOYSA-N	484.468	4.292	30	40	JIEB	
COc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)ccc1O	59959508	LITYGZSDMQCWAC-AUXZNKLVSA-N	460.490	4.076	30	40	JIEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101303366	IEUCQULRDFJSDS-OLRZEJHZSA-N	469.415	4.146	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1	102489936	RYRREGMZKSWISX-SBXHHDGASA-N	459.546	4.492	30	40	JIEB	
CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1	103854579	VAWPUHLTECJVEN-ZHHPLPSFSA-N	457.482	4.498	30	40	JIEB	
COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1	408819095	YDLYGGBBXKFHIB-UHFFFAOYSA-N	459.345	4.431	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1	409148501	ZAIRLEXWJYIJMI-OAHLLOKOSA-N	494.646	4.332	30	40	JIEB	
CCN1C(=O)/C(=C\c2ccc(OC)cc2C)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409171230	YVLSJZZAWLSCHA-HNEFAFEWSA-N	465.575	4.100	30	40	JIEB	
COc1cccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1O[C@@H](C)C(=O)O	409237217	IKNBOVUIBUIHSR-OKHBPPCESA-N	477.336	4.201	30	40	JIEB	
CCOC(=O)Cn1c(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21	409289369	MFMDTGXQNVUEJX-UHFFFAOYSA-N	495.377	4.430	30	40	JIEB	
COC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531385466	XKTRPDMGXBWYEJ-LGJNPRDNSA-N	492.875	4.059	30	40	JIEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	2727168	XPDIMBXQCDBYTG-MZNJEOGPSA-N	481.570	4.418	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1	4764499	OWICCBYIAMXOGG-DYHNYNMBSA-N	457.954	4.439	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O	8686719	LGBGGISYAWFAHS-AWNIVKPZSA-N	453.516	4.415	30	40	JIEB	aggregator
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Br)OCO2	8846713	OLAPMLVTMVPNMP-GGBNCZTISA-N	485.334	4.409	30	40	JIEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(Cl)cc3)oc12	9236775	CCYXZIQPQKYQNP-YDJIHCHBSA-N	454.910	4.078	30	40	JIEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(OC)c1OC	11149193	RFEFGYAYSVDJOY-VAWYXSNFSA-N	489.528	4.187	30	40	JIEB	
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc([C@H](C#N)c4ccccc4)c(Cl)c3)ccc21	12941717	FGZATTWMWVJHPU-GOSISDBHSA-N	453.907	4.241	30	40	JIEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN([C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1	32937645	NXBPEAJEBZEZCM-IAGOWNOFSA-N	498.509	4.333	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)C[C@H](c3ccccc3)[C@@H]2C(=O)Nc2ccccc2)cc1	35327135	XJTZYILOGRLMRX-SUBIPALTSA-N	491.613	4.213	30	40	JIEB	
COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]	59959550	LURWOJXVFKCZCQ-TUIZQPODSA-N	489.488	4.279	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H]3O[C@]132	100771576	XIHIUTYLXLZFNU-SGIJRREOSA-N	478.555	4.353	30	40	JIEB	biogenic
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1cccs1	118916428	LUHXDMGUHFWMGC-DMOQCNCNSA-N	468.615	4.442	30	40	JIEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218674196	XMAQFZATAKFZKZ-LVCYWYKZSA-N	470.374	4.396	30	40	JIEB	
C=CCSc1nnc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1	223023370	FNXOJLYVNCVZNM-UHFFFAOYSA-N	481.452	4.308	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)c1	408702438	CPXHSJNYNXKIMH-JOCHJYFZSA-N	484.505	4.005	30	40	JIEB	
C=CCc1cc(/C=N\c2cccc(I)c2)cc(OC)c1OCC(=O)O	408813305	PGBCNDBREMEVEQ-NHDPSOOVSA-N	451.260	4.242	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccc(OC)cc1	409344829	KXJYFNKQYBTTTJ-UHFFFAOYSA-N	466.563	4.436	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccc(F)c1	4767383	JOASUGIRDJWOAK-AMOXOZGRSA-N	493.531	4.191	30	40	JIEB	
COc1ccc(NC(=O)/N=C(\NCCc2c[nH]c3cc(OC)ccc23)Nc2nc(C)cc(C)n2)cc1	8758556	KUIFIUBDUHETST-UHFFFAOYSA-N	487.564	4.424	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=S)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1	8870242	HOVZDYCMBMEKLV-LICLKQGHSA-N	458.477	4.296	30	40	JIEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O	9184901	CMCIUMJACJMTHL-RUZDIDTESA-N	496.604	4.274	30	40	JIEB	
C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2	9289839	SXQVOGGSYRJOHW-MRXNPFEDSA-N	452.536	4.200	30	40	JIEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)C(C)(C)C)c1C	11167133	IURZROZPRVEUOH-UHFFFAOYSA-N	456.539	4.332	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N1c3c(cc(F)cc32)[C@@H](C)CC12CCCC2	14162379	JHAWPHSOPRYIJG-PWFNWSNSSA-N	480.536	4.001	30	40	JIEB	
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1	15307503	KTJIBPMMDKGEQT-JOCHJYFZSA-N	495.601	4.169	30	40	JIEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)C[C@H](C)O3)=C(O)C(=O)N1Cc1ccncc1	16750519	VFZPAWDUOPCYNS-FYSMJZIKSA-N	456.498	4.192	30	40	JIEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(Br)c(Cl)c3)C(=O)NC2=S)cc1	100200659	PPCQNZXOXZMBAP-FCQRQVBFSA-N	450.745	4.177	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC	408740076	CXKDEXWDJSVWHU-MHWRWJLKSA-N	487.375	4.162	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cccc(F)c1	408889329	CPMKRMQCBHZKNU-FSJBWODESA-N	454.370	4.316	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1OC	409069912	YNODHNKQNHPOKX-WOJGMQOQSA-N	454.910	4.451	30	40	JIEB	
C=CCOc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409276550	SQVBNYKHFFKTFM-UHFFFAOYSA-N	487.310	4.221	30	40	JIEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O	409306924	QJPCDLWGZMZKFY-UHFFFAOYSA-N	464.478	4.169	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OC	409320182	AGPATOIUAUJHIO-HNNXBMFYSA-N	486.366	4.324	30	40	JIEB	
COc1cc(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)O	1531382613	BHEWBQLWTJTMEC-LGJNPRDNSA-N	463.877	4.071	30	40	JIEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccccc2C#N)c1	3536491	SUPYAZKXFHSYPQ-UHFFFAOYSA-N	454.935	4.389	30	40	JIEB	
COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	8789194	ZEAOYOHJIHRWSU-YGXNKANHSA-N	484.637	4.013	30	40	JIEB	biogenic
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccco1	8871185	ZWGQLAKJFLKKFH-WYMPLXKRSA-N	451.895	4.128	30	40	JIEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CSc1n[nH]c(N)n1)[C@@H]2c1cccs1	9483705	SZGGKGYDCOVQJG-HXUWFJFHSA-N	480.619	4.384	30	40	JIEB	
O=S1(=O)CC[C@H](NC(=S)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C1	12524199	BKHZCPYOJRVEKI-VIFPVBQESA-N	470.457	4.043	30	40	JIEB	
CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)ccc1Cl	12562042	SDDKBFQMJORJMQ-UHFFFAOYSA-N	467.978	4.464	30	40	JIEB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1	13063332	AXXOGTVIRXEQKL-KRWDZBQOSA-N	489.553	4.482	30	40	JIEB	
CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c(C#N)c1/C=C/c1ccccc1	16682981	QDVNZSVPZMNNQQ-MDWZMJQESA-N	450.292	4.214	30	40	JIEB	
N#C[C@H](/C=N/OCC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	20218842	AHLZTUWBUSYMCA-JTYKMIQVSA-N	474.270	4.245	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20234201	IVNWCVJNJORNEH-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20264615	JHLAYYDKXDRVJI-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(NCCN4CCOCC4)o3)cccc2c1=O	36358650	BVKNZXZKVPRVDA-UHFFFAOYSA-N	456.502	4.039	30	40	JIEB	
C[C@]12CCC[C@@]3(C)O[C@@]13C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1	59409632	VAHQZWVSRMRMDP-GNKWMNRNSA-N	478.555	4.497	30	40	JIEB	biogenic
C=CCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N\S(=O)(=O)c1ccc(C)cc1	96299940	MDYFIUPEXBERHN-IFLFXUNCSA-N	451.573	4.176	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102691872	NZBFDXPCMKSFIZ-WOOAAIBNSA-N	469.837	4.180	30	40	JIEB	
C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC	408569591	JTHOPTUHGQPPQH-IBGZPJMESA-N	476.917	4.499	30	40	JIEB	
C#CCOc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)cc1OC	409048269	VZEQITRGRCQQCB-HCGXMYGOSA-N	451.136	4.184	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c(OC)c1	409319442	GDFIIZFYXQFIDI-UHFFFAOYSA-N	474.355	4.410	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1c(Oc2ccc([N+](=O)[O-])cn2)ccc2ccccc12	409352187	ZEMJKSCMFMKNMX-UHFFFAOYSA-N	453.414	4.233	30	40	JIEB	
CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409353278	ZZORGDZWYUFVON-UHFFFAOYSA-N	494.646	4.330	30	40	JIEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3cccs3)c2c1=O	3472786	ZGSCNWHJAMETGH-UHFFFAOYSA-N	465.585	4.227	30	40	JIEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12	8877465	DUEWOEGPEDASRE-QFIPXVFZSA-N	488.540	4.201	30	40	JIEB	biogenic
COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1OC	9419792	SXWOXBUDHFAVET-UUYOSTAYSA-N	456.447	4.227	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2SCc2cccs2)CC1	14121173	FMVDFALXOSLTAP-UHFFFAOYSA-N	483.640	4.059	30	40	JIEB	
CCCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)Cc1nnc(-c2cccs2)o1	15022502	QKIMQSJIBUXAQK-SFHVURJKSA-N	482.610	4.118	30	40	JIEB	
N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1	57489161	WHMZZUXONNBLME-UHFFFAOYSA-N	452.586	4.365	30	40	JIEB	
CCCCCCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21	100896405	ZRLAVUGCDDPXIF-UHFFFAOYSA-N	464.591	4.322	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCc2cccc(F)c2)cc1Br	107696419	HFDCXGHROMTYJK-FOKLQQMPSA-N	454.365	4.384	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1	1467626	HJDQXQODHUICMU-SANMLTNESA-N	492.616	4.428	30	40	JIEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1	8834771	MNAFBVOHZAJBQE-CAZPATRMSA-N	472.610	4.262	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3C)ccc21	9167163	DIVOLFKAMZUDNN-UHFFFAOYSA-N	471.579	4.082	30	40	JIEB	
N#CCCn1cc(C(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc21	12526905	PEYVYBZLLUAIHI-UHFFFAOYSA-N	463.493	4.449	30	40	JIEB	
CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])CC1	12561300	PNFNBQVWXVKWCW-UHFFFAOYSA-N	495.945	4.069	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc([N+](=O)[O-])c1	20219874	SDCHACJVDPEELV-JOCHJYFZSA-N	493.516	4.270	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)ccc1OC	20231878	IANZUISHRAVVHV-XMMPIXPASA-N	482.577	4.023	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101313560	OQPKSGAVLADKCH-NPJIAGGLSA-N	487.556	4.359	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OCC(C)C	102175512	SUZPVNMPPWKSSN-SBXHHDGASA-N	450.579	4.403	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1	102880775	HHLYYDGNKVSTDK-MOBKVPTQSA-N	456.970	4.421	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	102884894	UCVSQLWUZUWZIB-IUKMQXEJSA-N	496.604	4.112	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2OC)cc1	102925368	SWHVYESPLFTUND-NHFXJNLRSA-N	450.516	4.403	30	40	JIEB	
Oc1c(Br)cc(Cl)cc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1	408727460	YWUAJSNAIRMHBJ-FSJBWODESA-N	488.777	4.205	30	40	JIEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408893858	GJJDGAJTXZSPAG-UFFVCSGVSA-N	454.355	4.053	30	40	JIEB	
C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O	408898427	MFTFDKUYJITFQX-QJOMJCCJSA-N	454.482	4.307	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409306259	PIVVMXFRISVANV-AWEZNQCLSA-N	472.339	4.105	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)O)c1	409325245	YEIYFQZRHOWMBU-KBPBESRZSA-N	472.339	4.407	30	40	JIEB	
N#CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531385307	VRVIHORUSLDUIL-VULFUBBASA-N	459.849	4.410	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	688530	NCKKYHWAKQSZLH-FOIQADDNSA-N	468.893	4.496	30	40	JIEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1	2396482	XNMXDBGYQVZTII-LQKURTRISA-N	484.585	4.256	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	6407586	AIWPNVBDTLSVEO-CJAUYULYSA-N	492.528	4.455	30	40	JIEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O	9312039	IFKMQDFUZKYWOQ-IUKMQXEJSA-N	496.604	4.117	30	40	JIEB	
COc1ccc(Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nnnn43)cc2[N+](=O)[O-])cc1	12528808	IYKCYOWIANOVCN-NRFANRHFSA-N	462.466	4.040	30	40	JIEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1	13506549	MNVBGKYIZFDZJX-QFIPXVFZSA-N	474.026	4.336	30	40	JIEB	
COc1cc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc(OC)c1OC	23153752	GJGOYLMJWPVPKN-UHFFFAOYSA-N	463.559	4.456	30	40	JIEB	
CN(C)c1ccc(/C=C2/S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)cc1	27525790	ZTWVLWHQDQCHCX-JVDQKPDKSA-N	450.608	4.079	30	40	JIEB	
N#Cc1c(CCCNC(=O)CCc2ccc(-c3ccccc3)o2)nn(-c2ccc(F)cc2)c1N	31796835	JVIFIRFDJGUSGH-UHFFFAOYSA-N	457.509	4.407	30	40	JIEB	
O=C(CSc1nc2ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc2s1)NC[C@@H]1CCCO1	59474841	SNKOYOGGQIXGFY-GTQIFZCBSA-N	472.548	4.048	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1	101287330	IROKQKOLEMJTFG-NXLSWJSLSA-N	457.530	4.268	30	40	JIEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1	102861413	ANYVERMSGKFWJL-LFVOPCPISA-N	458.308	4.044	30	40	JIEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	102880167	OSUWXFKYCRFYSE-SBXHHDGASA-N	484.568	4.387	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102881638	ORCYHYMEBBEAAM-MRJHHRETSA-N	487.940	4.020	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1	102882659	KNMNPFUFZVCUCN-JBCNATCCSA-N	496.361	4.166	30	40	JIEB	
COc1cc(/C=N\O)cc(I)c1OCc1cccc(Br)c1	226325912	BBDDVSBZAUAKPI-LSCVHKIXSA-N	462.081	4.449	30	40	JIEB	
C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408566780	ORYZWFXZCGSNHE-VUHNXCBZSA-N	483.952	4.358	30	40	JIEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	408976180	QCCUHJYZJGBJDU-AAYPAXKJSA-N	482.290	4.148	30	40	JIEB	
N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)cc1	3260683	MLKLJOAVLTWRRT-SANMLTNESA-N	467.550	4.466	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1[N+](=O)[O-]	4762420	AHIZSWADHYMTBD-OTPBECDQSA-N	482.533	4.084	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccs1	4765068	RALJNBDTLUUGNV-WTGRHJARSA-N	451.544	4.105	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)cc1	9334316	JHMDCTCQRWHHFV-AYWGPLOBSA-N	478.545	4.214	30	40	JIEB	
COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC	12321497	IMIRGKNDWFKLGP-YBTHPKLGSA-N	454.508	4.136	30	40	JIEB	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1	15837376	JQCMBLWMZOVHJE-CCEZHUSRSA-N	460.515	4.248	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccn2)cc1	15920458	JRMFZSBOKGZANB-VWLOTQADSA-N	483.524	4.401	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	34701773	ARCNHQKGPXAVRV-KRWDZBQOSA-N	465.579	4.003	30	40	JIEB	
CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2ccc([N+](=O)[O-])cc2)C3=O)CC1	41586192	YBEJPUKRALGGGF-FYJGNVAPSA-N	466.490	4.000	30	40	JIEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccc(OC(F)(F)Cl)cc1	100107841	PBPGJTZRLOGRLT-QIRSZLOZSA-N	483.880	4.143	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	102490848	KSUGQLZYPNRVKR-NXLSWJSLSA-N	466.578	4.248	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc(Cl)cc1	104408100	IROVONORUQPDKY-BMBGAENBSA-N	450.922	4.459	30	40	JIEB	
CCOC(=O)c1c(/N=C\c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)sc2c1CCCC2	409065428	SCRSODKPCDNQTI-IWIPYMOSSA-N	456.568	4.214	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(OC)c(OCC)c2)S1	409088820	YKBOLLRYNFAXHL-PTNGSMBKSA-N	498.395	4.204	30	40	JIEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O	409400739	AREKYSASYVJSEV-UHFFFAOYSA-N	450.292	4.422	30	40	JIEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(C)c1	409402904	GSAHWGAECSQIOJ-KLDKWKSESA-N	450.922	4.377	30	40	JIEB	
Cc1ccccc1NC(=O)Cn1c(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409407731	NYDBPTNQNBEQRQ-QSCAOHDJSA-N	466.541	4.038	30	40	JIEB	
C[C@H](Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O	1531162062	WZSVKVGMCXUCAB-RTNLCPHNSA-N	472.339	4.191	30	40	JIEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)cc1C	1273998	ICZWIENUFIGHEA-MZJWZYIUSA-N	471.542	4.204	30	40	JIEB	
O=C(ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(F)cc1	3029414	LWQAFQIGHKKYFN-UHFFFAOYSA-N	455.282	4.210	30	40	JIEB	
N#Cc1c(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)sc2c1CCCCC2	3294443	HRRLFJANKYKQPT-UHFFFAOYSA-N	484.581	4.323	30	40	JIEB	
COc1ccc(N(CC(=O)Nc2ccccc2C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1	3357824	UEEPZNJOYCSDJB-UHFFFAOYSA-N	455.923	4.054	30	40	JIEB	
C=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nnc1C1CCCCC1	6147575	YYZZCBSHKAKVKT-UHFFFAOYSA-N	488.683	4.424	30	40	JIEB	
COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1I	8438503	DYGWGVKHRMBAAW-VIYXUHAESA-N	494.310	4.232	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1C	9275729	SVHUVTSETCJUKI-HSZRJFAPSA-N	469.534	4.113	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2sc3c(c2c1=O)CCC3	9507906	ZVDPLFQWPUSFRZ-UHFFFAOYSA-N	456.980	4.389	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)ccc1OC	13711944	GKFRJUVGQCNGOO-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C(\C)c1cc(OC)ccc1OC	15981609	KRXMESQZDRTLKA-UPKSYYNSSA-N	471.579	4.070	30	40	JIEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	20150156	YOKUDIYQDCYJFH-QHCPKHFHSA-N	477.568	4.322	30	40	JIEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)c1	32507606	YRRQMTHMIMVKSD-PKBLUPHSSA-N	469.415	4.146	30	40	JIEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl	35898305	DNXUUSKCGQMNKF-RATPRTDZSA-N	463.933	4.434	30	40	JIEB	
Cc1nc(CCN2C(=O)[C@@H](Oc3ccc(N4CCCC4=O)cc3)[C@H]2c2ccc(C#N)cc2)cs1	40157718	ZZGICERTVPNJAV-RPBOFIJWSA-N	472.570	4.024	30	40	JIEB	
COCc1nccc([C@@H]2CCCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)C2)n1	58174846	KIABQCCNKUEZKI-QGZVFWFLSA-N	453.612	4.033	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C1=N/c1ccc(N2CCOCC2)cc1	101639912	KQWKRUZUUVMNIF-UHXJNLQPSA-N	496.608	4.123	30	40	JIEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc(Br)cc3)c1)[C@H]1C=C[C@H]2C1	409162737	ZJCBYXNCDALIHN-PGKJETJZSA-N	451.320	4.169	30	40	JIEB	
C/C(COc1ccc([N+](=O)[O-])cc1)=N\NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	5411862	DAHPKTGMUHHXCJ-DJKKODMXSA-N	452.703	4.288	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	6196052	AJDSEFJNNJLIRE-WXTAPIANSA-N	493.556	4.343	30	40	JIEB	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O	8438428	NLHPDWHNMGHYKE-MOSHPQCFSA-N	483.542	4.099	30	40	JIEB	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1ccccc1C(=O)O	8861098	AALCIEAWGIOIBD-ULJHMMPZSA-N	484.335	4.461	30	40	JIEB	
CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)CCCN1C(=O)c2ccccc2C1=O	8878269	JVLBZONXGOPNKK-JPUQDIAOSA-N	451.548	4.113	30	40	JIEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(C)cc3)c2c1=O	13135152	JTBPCWQEUPZYGY-KRWDZBQOSA-N	455.605	4.007	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	14133336	HRBIAPTUUFPEGV-UHFFFAOYSA-N	453.524	4.299	30	40	JIEB	
O=C(CCC(=O)c1ccc(Cl)s1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	21029740	YWZQEXIHCBUVSS-UHFFFAOYSA-N	468.000	4.254	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C#N)nnc1-c1cc(OC)cc(OC)c1	33385370	CJEDJDVYJJMRFX-UHFFFAOYSA-N	485.591	4.157	30	40	JIEB	
O=C1C[C@@H]([C@@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@H]1[C@@](O)(C(F)(F)F)C(F)(F)Cl	73354583	AGMRKTJBFHLLHW-JJJMYNALSA-N	463.095	4.222	30	40	JIEB	
CN(/N=C\c1ccccc1[N+](=O)[O-])C(c1ccccc1[N+](=O)[O-])N(C)/N=C/c1ccccc1[N+](=O)[O-]	100375097	LLMRAEGWKAYSSZ-QTCLYGBFSA-N	491.464	4.342	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1	102710090	WJVMILBAUYEOSV-MRJHHRETSA-N	464.474	4.025	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102726006	SAYACUCKZZWYDW-JBCNATCCSA-N	463.446	4.306	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102878206	KFNRMCFAYJODCA-MOBKVPTQSA-N	481.936	4.066	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OCC	409073202	YCPFKNPWBPRJLF-SFQUDFHCSA-N	454.910	4.451	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409362294	TWTCLKJMTDSPCZ-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC	2425369	DCXRTTVKVRNIPA-NRFANRHFSA-N	483.528	4.371	30	40	JIEB	
C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nnc(CCC)s3)nc21	3647971	UDYKYFVIINGQHD-OAHLLOKOSA-N	453.597	4.479	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nc2ccccc21	8725514	GATUALUEWINSQQ-UHFFFAOYSA-N	491.038	4.391	30	40	JIEB	
CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)O)S2)cc1	9310829	RHZUGAFWTYZMFR-LICLKQGHSA-N	461.337	4.367	30	40	JIEB	
Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	9313125	LMWDVAPFJMHALB-SANMLTNESA-N	486.568	4.420	30	40	JIEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	9358948	IKKHALGLVDBZFJ-QHCPKHFHSA-N	469.534	4.050	30	40	JIEB	
COc1ccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1	14730269	JGOZZQCMJGOKCL-UHFFFAOYSA-N	460.513	4.163	30	40	JIEB	
O=[N+]([O-])c1ccc(OCCOc2cccc(C=NNC(=S)NCc3ccccc3)c2)cc1	15939018	YTZFGPQLTHQMHR-UHFFFAOYSA-N	450.520	4.051	30	40	JIEB	
Cc1cc(Br)c(N2C(=O)NC(=O)/C(=C/Nc3sc4c(c3C#N)CCC4)C2=O)cc1C	16267915	NTKZKOJMKSZZBO-ZROIWOOFSA-N	485.363	4.067	30	40	JIEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(F)c3)oc12	20219188	VLXZQMROSFDQEG-NRFANRHFSA-N	452.482	4.111	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc(F)c1	20569673	FRDQZEAIGHKVGA-GNOCETLISA-N	463.505	4.182	30	40	JIEB	
COc1cccc([C@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2Cc2cccc(NC(=O)C3CC3)c2)c1	48273600	PXRKYEFDLMWVSZ-UIOOFZCWSA-N	467.525	4.446	30	40	JIEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccs1	55414559	GZJVDUJQNYFZGG-QFIPXVFZSA-N	489.626	4.052	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(O)cc1	102169085	FFFLMZQJAZLCAZ-SBXHHDGASA-N	466.578	4.109	30	40	JIEB	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102864779	MWDQVARGDGHSHG-VFJWVMJUSA-N	460.442	4.238	30	40	JIEB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)cc1Cl	226072745	SXCZRMYXLNFEEA-UHFFFAOYSA-N	498.004	4.287	30	40	JIEB	
CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1[C@@H]1CC=CCC1	226620342	UYLABOBBWPHWCI-NFQMXDRXSA-N	464.654	4.355	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	408615440	ACTYUIBWGBKTSL-UHFFFAOYSA-N	496.585	4.411	30	40	JIEB	
COCCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=Nc1ccccc1	409250186	PZZQSPPCYMDZOY-FUFCIJQHSA-N	470.547	4.188	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C	409305952	NZHUBEMHDXFYRK-UHFFFAOYSA-N	450.340	4.406	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	409351881	XIBQLECOPBXKQY-CZTZKLFOSA-N	469.655	4.378	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C	409365270	YEUWZVBXUVEPNX-UHFFFAOYSA-N	469.998	4.395	30	40	JIEB	
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cccn3-c3ccccn3)CC2)n1	585293853	BBIGJBPCTAZWDA-UHFFFAOYSA-N	450.550	4.361	30	40	JIEB	
COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC	663278	SZFDMKRRTINRMJ-QFIPXVFZSA-N	456.495	4.066	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC	8383894	MJQVXTXAQIIEPY-GYCJOSAFSA-N	481.545	4.032	30	40	JIEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8384194	OBPBXWKAURTSCQ-AREMUKBSSA-N	492.616	4.475	30	40	JIEB	
CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C(C)C)c1	8734870	NGMXBWBFOLNNGU-UHFFFAOYSA-N	457.530	4.420	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	9993833	DWHNCPCYDFOGGC-VWLOTQADSA-N	496.579	4.224	30	40	JIEB	
CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2	13568596	HEXWDMBELXCYQJ-QAPCUYQASA-N	451.519	4.115	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1	20149744	WXIJBQUXHMGCLH-HXUWFJFHSA-N	457.596	4.079	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OCC(=O)O	59106058	QUJFSTZRJYCPPO-CAOOACKPSA-N	495.326	4.342	30	40	JIEB	
CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1ccccc1OC	96837474	DTMGQOHDGTYLGF-LRJXLTTPSA-N	471.579	4.091	30	40	JIEB	
COc1ccc(-c2csc(C3=C(O)CN(/N=C/c4cc(OC)c(OC)c(OC)c4)C3=N)n2)cc1	102719649	RKBSIWOCYCJKPN-IDADWYQSSA-N	480.546	4.441	30	40	JIEB	
O=S(=O)(OCC(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103624152	DUNFVEYOBISODU-UWTATZPHSA-N	464.146	4.294	30	40	JIEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	408834963	XNZZSTADQQVGKB-NTEUORMPSA-N	477.300	4.242	30	40	JIEB	
COc1ccc(CCn2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2cccs2)cc1	9344789	DMSAEFAJCSTWQZ-RWPZCVJISA-N	480.553	4.489	30	40	JIEB	
C[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	9441431	AIBYSAQSPKNOES-AIZVWQMJSA-N	452.989	4.247	30	40	JIEB	
CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	9494399	JLNOCKVQKAOTMD-SFHVURJKSA-N	471.579	4.252	30	40	JIEB	
Cc1cc(C(=O)CN(C)S(=O)(=O)Cc2ccc(C#N)cc2)c(C)n1Cc1ccccc1Cl	9814136	WEZITEYIMOQNDO-UHFFFAOYSA-N	469.994	4.323	30	40	JIEB	
C=C(Cl)CSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1	11022703	AHXRPFDWRGWZMA-UHFFFAOYSA-N	491.038	4.108	30	40	JIEB	
COc1cc2c(cc1OC)CN(Cc1nc3scc(-c4ccccc4)c3c(=O)n1CC#N)CC2	13112864	SIFUVXIXKSQJSK-UHFFFAOYSA-N	472.570	4.224	30	40	JIEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20390985	HVWVMQLXWJHORS-AREMUKBSSA-N	492.616	4.330	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1F	33722688	PIZNIQZFQCFGNB-INIZCTEOSA-N	453.543	4.133	30	40	JIEB	
Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1	59415066	XVZKHNJQQWAJGA-HSJJXXALSA-N	459.030	4.297	30	40	JIEB	biogenic
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301355	PYONLGQLJJKDSY-VFVLKVLPSA-N	492.066	4.030	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1	102647026	VLCPLJQOAREKFD-PLWHFILJSA-N	497.547	4.461	30	40	JIEB	
C=CCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)nnc1[C@@H]1COc2ccccc2O1	195541443	GAJKVFPIEHYGJC-RWIMWJNXSA-N	468.623	4.400	30	40	JIEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1Cl	408534899	MWHUVYVZECRPSZ-GFCCVEGCSA-N	499.546	4.467	30	40	JIEB	
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc2c(c1)OCO2	409297969	LWILCQBSHDNDSE-UHFFFAOYSA-N	479.334	4.486	30	40	JIEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O	1531383187	ZDWUBVVSGLCDJZ-FYDYWCEBSA-N	477.904	4.460	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1[N+](=O)[O-]	4762404	AHIZSWADHYMTBD-JEWAVWJGSA-N	482.533	4.084	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O	9175607	JALYNLXDHGSVDW-IBGZPJMESA-N	454.479	4.396	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	9436269	YABFUKFKFUFNQI-RUZDIDTESA-N	496.604	4.269	30	40	JIEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(Cc2ccco2)c1C	9595853	FUKWVMZDVCBHGP-UHFFFAOYSA-N	473.562	4.337	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1OC	13371382	MEPSRCKOADOGQI-DEDYPNTBSA-N	466.559	4.052	30	40	JIEB	
COc1cccc(/C=C2\Oc3c(ccc4c3CN(c3ccc5c(c3)OCCO5)CO4)C2=O)c1OC	13720165	YQNFZFNBKPMGBU-MSXFZWOLSA-N	473.481	4.448	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N1c3c(cccc32)C(C)(C)CC12CCCCC2	14162396	UGYWNLYZVIWRIQ-LJAQVGFWSA-N	490.600	4.426	30	40	JIEB	
O=S(=O)(/N=C(\Nc1ccc(I)cc1)C(F)(F)F)c1ccccc1	16777054	UQLIKJJWJIQZEW-UHFFFAOYSA-N	454.211	4.053	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC	20280663	UWNPUYYZIRDYDI-JOCHJYFZSA-N	472.607	4.466	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	20569643	XPNVYAOLPOXRMS-GNOCETLISA-N	496.560	4.474	30	40	JIEB	
N#Cc1ccc(CN2CCCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1	24527830	CBXVTYPFQCXUHC-UHFFFAOYSA-N	498.612	4.015	30	40	JIEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC	32622740	DNUOVLAHBILSQY-DEOSSOPVSA-N	462.546	4.253	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1	101062523	AKUHMDGINIFDLB-NHFXJNLRSA-N	484.325	4.297	30	40	JIEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3C)N(C[C@@H]3CCCO3)C2=O)c(OC)c1	102962369	BIELPHVQEYZNTG-MPWQWIRHSA-N	497.617	4.460	30	40	JIEB	
N#Cc1cccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1	226016641	LQOMYZQPBWYBTI-UHFFFAOYSA-N	484.375	4.150	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702505	FRGSAJQWEUYWHB-QFIPXVFZSA-N	468.506	4.387	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1	409287126	SLAAIWXKKIGRNF-HNNXBMFYSA-N	486.366	4.495	30	40	JIEB	
CCC[C@H]1S/C(=N/N=C/c2c(OS(=O)(=O)c3ccccc3)ccc3ccccc23)NC1=O	8400473	OYPPUCNAEPNRFX-MNQDVBFDSA-N	467.572	4.329	30	40	JIEB	
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	8789647	PMHFZUSKNHTIOA-IWIWXMQLSA-N	499.648	4.374	30	40	JIEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	8837340	HYVJMHLAXFVRMC-MOBKVPTQSA-N	493.516	4.113	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1	9177801	WQKIGPQUJIEKOE-QHCPKHFHSA-N	461.493	4.256	30	40	JIEB	
C=CCc1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1	12552254	OPLMNMQWORVBFJ-UHFFFAOYSA-N	470.522	4.381	30	40	JIEB	
C[C@@H](OC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)C(=O)N(C)C1(C#N)CCCCC1	17048235	JOFXILKZILGZMG-QGZVFWFLSA-N	481.574	4.234	30	40	JIEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1OC	17113590	JOSRYUUJXPXCRM-GOSISDBHSA-N	455.580	4.488	30	40	JIEB	
CSc1ncc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)n1-c1ccccc1	21782864	ZATNBMMGFQPKMR-UHFFFAOYSA-N	483.619	4.097	30	40	JIEB	
Cc1noc(C)c1COc1cccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1	25161194	OQIWMDYGJMLSMK-UHFFFAOYSA-N	488.523	4.012	30	40	JIEB	
C=CCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1	27530880	RWSRVDZRGRMMDR-NRFANRHFSA-N	450.501	4.004	30	40	JIEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)CC(C)C)c1)=C2	79193777	HORVZVDMPDAWFS-UHFFFAOYSA-N	450.535	4.429	30	40	JIEB	biogenic
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	101287152	VKURHTPKMPRWQT-IUKMQXEJSA-N	486.524	4.286	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	101313805	QTUOXZNIUOPKMF-KXCNXCNDSA-N	499.567	4.283	30	40	JIEB	
O=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccccc1	104178527	HFFCHBZZBJLUAH-PCFPJZBSSA-N	489.953	4.205	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F	108249007	PUUBUEGFFRDLNQ-QGZVFWFLSA-N	467.570	4.442	30	40	JIEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc2c(c1)OCO2	408750171	LAEBPHMVHVVQSN-OPVMPGTRSA-N	456.842	4.406	30	40	JIEB	
COc1ccc(OC)c(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)c1	408754531	WAHJNWLRGYVHMP-MHWRWJLKSA-N	466.300	4.200	30	40	JIEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	408782685	YHXYJYDCZHONQJ-RIYZIHGNSA-N	494.128	4.434	30	40	JIEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O	409281007	KBIQOUSYOYRGGW-UHFFFAOYSA-N	470.323	4.012	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	409352341	BZEGZYVEOLOHHH-UHFFFAOYSA-N	485.997	4.095	30	40	JIEB	
C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409357692	CUEDOWXVYSOXDY-UHFFFAOYSA-N	497.665	4.478	30	40	JIEB	
Cc1ccc(COc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409409513	VYAMTWDFHACJRI-KLDKWKSESA-N	465.347	4.478	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]	1531275643	YQOZADMJFFYYFQ-MIDUAYCOSA-N	489.326	4.480	30	40	JIEB	
C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C	2619229	VELYCFSKDIBWPH-UHFFFAOYSA-N	488.635	4.346	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1	8416242	LHLGTDBQOGSUJL-JKFKMHIGSA-N	495.597	4.471	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1	9042778	QTLZCFRCZZHASP-YDJIHCHBSA-N	475.358	4.352	30	40	JIEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c1C	9158586	FELZRCMLRNTKBV-JOCHJYFZSA-N	477.492	4.121	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1	9320219	YFVPNIZBGXEEMC-JOCHJYFZSA-N	460.442	4.395	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1	9373753	MBADEOUEXIJRHM-NXLSWJSLSA-N	450.579	4.485	30	40	JIEB	
N#Cc1ccc(Sc2nnc(-c3ccc4c(=O)n5c(nc4c3)CCCCC5)o2)c([N+](=O)[O-])c1	13101164	PCJNNOTXMVJCCP-UHFFFAOYSA-N	460.475	4.104	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Cl)c1O	14408285	UQHDNATZFNGTEY-JOMPAZHXSA-N	458.901	4.280	30	40	JIEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	15413808	OSFXLZKCNVWSJG-JOCHJYFZSA-N	478.457	4.026	30	40	JIEB	
N#Cc1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c1CCN(Cc1ccccc1)C2	16047984	FZIJAJMACCWKDQ-UHFFFAOYSA-N	483.590	4.120	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C	19928764	JBYFCUIZMFHNEE-QHCPKHFHSA-N	452.526	4.229	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)c(OC)c1	20033841	NRBRSAMVYFSDMY-SFHVURJKSA-N	470.319	4.208	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)c(OC)c1	20133074	XLCFZFHOEFEOFX-DEOSSOPVSA-N	482.577	4.023	30	40	JIEB	
CCOC(=O)c1c(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)sc2c1CCC2	27028034	VYHXONBTOCXBNH-UHFFFAOYSA-O	450.584	4.063	30	40	JIEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C	30691645	XZBJVIQXJHGUBE-HZMVJJPJSA-N	460.586	4.234	30	40	JIEB	in-man
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C	35898314	WSZPUINTHXZVTO-UWSIMGETSA-N	499.604	4.057	30	40	JIEB	
O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36385389	RWXQGYPDZHBUCW-UHFFFAOYSA-N	474.995	4.115	30	40	JIEB	
CC/N=C1\S/C(=C/c2cc(I)c(OCC)c(OCC)c2)C(=O)N1CC	100248959	XFMNOJKICVODGX-OTUPYVCLSA-N	474.364	4.401	30	40	JIEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1	100936775	DCAHHKIMAPPEGZ-YNCGIWCISA-N	450.969	4.062	30	40	JIEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)c1	102882656	KNMNPFUFZVCUCN-MRJHHRETSA-N	496.361	4.166	30	40	JIEB	
C#CCOc1ccccc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)O	408631547	FMGSPKRTHFAJKK-STZFKDTASA-N	465.531	4.212	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1Cl	408910669	LFCBVAIJSNECKM-LDADJPATSA-N	470.978	4.303	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Br)cc2)cc1	1464713	NGERRQFGYVGFIG-QGZVFWFLSA-N	486.347	4.401	30	40	JIEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	1481193	IQFAVUYCHBQPSB-GOSISDBHSA-N	482.514	4.321	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C(=O)N2C)cc1	2164523	QJCQQQXVZVOEEX-UXVYDAHRSA-N	474.922	4.214	30	40	JIEB	
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1	2415335	ZTORWRJKNKUPCO-CCVNUDIWSA-N	469.574	4.106	30	40	JIEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(Cl)c(Cl)c1	2431928	IZXZIZLYBUDVSD-KBKYJPHKSA-N	467.316	4.130	30	40	JIEB	
COc1ccc(/C=N/N(C(=S)Cc2ccccc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1	3146040	KKWHBPLVVGYLDK-MORQCWLFSA-N	457.555	4.233	30	40	JIEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)n1	8917357	UUVKCCKJOZONGL-AWEZNQCLSA-N	467.016	4.224	30	40	JIEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1	12421268	IMSLSPYKNYMEHE-GOSISDBHSA-N	480.590	4.297	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)nc2sc(C)c(C)c2c1=O	12608660	MBJQKWINTNZRJS-UHFFFAOYSA-N	497.690	4.134	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccccc1F	20309296	RNKMTTQGMKVFBY-HXUWFJFHSA-N	491.357	4.214	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20310746	ZNMABZLGLSVSAA-VWLOTQADSA-N	496.604	4.418	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C(/C)c3ccc(F)cc3)c([N+](=O)[O-])c2)cc1	33557478	CETDFCBLZJIGSA-UCQKPKSFSA-N	458.471	4.379	30	40	JIEB	
CC(=O)N1C(=O)N(NCc2cccnc2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21	36471003	MIOBBYRMXGNORL-UHFFFAOYSA-N	464.341	4.364	30	40	JIEB	in-vitro
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C	102523546	AKOQEMKJWDJISL-AYWGPLOBSA-N	481.549	4.064	30	40	JIEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1	102897037	GBJVIIRMRUUBIG-NPJIAGGLSA-N	486.524	4.264	30	40	JIEB	
C=CCOc1c(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cccc1OC	408532955	OQVWSIFYYIWJGE-ATVHPVEESA-N	460.964	4.460	30	40	JIEB	
C[C@@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409292533	UPLFKKLIEWXBFF-OAHLLOKOSA-N	498.451	4.452	30	40	JIEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1	409295704	FRKZRKNYYHAQQK-UHFFFAOYSA-N	459.300	4.299	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)ccc1OC	863409	DJGONRQFWGATQI-QUGAMOGWSA-N	493.556	4.256	30	40	JIEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)ccc1O	2247871	JGPMXZYMHVMXEV-KBVAKVRCSA-N	494.555	4.126	30	40	JIEB	
Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(COc3ccccc3)o2)c(C)c1[N+](=O)[O-]	2733102	HJZQSGVEDVMGDZ-SSDVNMTOSA-N	467.511	4.112	30	40	JIEB	
O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1	3327362	SEUXQQCRRPZVCH-BIBRTQAFSA-N	477.633	4.098	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	6407611	AIWPNVBDTLSVEO-AVRWGWEMSA-N	492.528	4.455	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1	9313127	RBRBTWICXYSCKU-NPJIAGGLSA-N	480.605	4.499	30	40	JIEB	
N#Cc1ccc(CSc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	9951526	JPZISWMAAMLVIQ-UHFFFAOYSA-N	493.610	4.124	30	40	JIEB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)cc1	13749062	VGAKFXZBSVPEGY-JJFYIABZSA-N	487.585	4.484	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c(OC)c1	16750536	MHQHWLIPIJNGML-CPJLOUKISA-N	486.524	4.201	30	40	JIEB	
C#CCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@@H]1CCc2ccccc21	32934461	HJIWNKWKRPORGH-HHHXNRCGSA-N	463.581	4.343	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	100229817	YOLRTDIEYOGEPB-FVPUSSNPSA-N	482.290	4.004	30	40	JIEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)c(O)c(OC)c3)C(=O)N2C)cc1	100321454	ZGFXGKGYIUICIJ-VCFFLEAFSA-N	477.336	4.184	30	40	JIEB	
CN(/N=C/c1cccc([N+](=O)[O-])c1)C(c1cccc([N+](=O)[O-])c1)N(C)/N=C/c1cccc([N+](=O)[O-])c1	100375081	RJGNNUPFTXYNBR-FEZYOMQXSA-N	491.464	4.342	30	40	JIEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	100989025	BBKHKHQPDAOTIK-WRXXGNJUSA-N	492.387	4.348	30	40	JIEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OCc1ccccc1	102485201	JJKJQYKKUSPVTM-CZNAVJSXSA-N	485.584	4.342	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccs2)nc1C	102525690	MCOVXEFHIXAMFK-IBOXJLQUSA-N	472.519	4.455	30	40	JIEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1	102895230	LYBAVVRRLXQUAB-WOOAAIBNSA-N	493.541	4.048	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1	102895250	ZQOIYMFUBKRUDB-FYPOKDMHSA-N	487.556	4.117	30	40	JIEB	
CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(/Nc1ccc(CN(C)C)cc1)c1ccccc1	143989696	FLBNLJLONKAPLR-BYYHNAKLSA-N	464.569	4.168	30	40	JIEB	in-vitro
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	408857876	NEWCDWOMQIXHBD-PXLXIMEGSA-N	458.514	4.109	30	40	JIEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1	2386465	ASENRQBEBFNJSW-OAQYLSRUSA-N	456.594	4.097	30	40	JIEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OC	8396273	AWNMUKGQSXMQFA-QNGOZBTKSA-N	479.554	4.430	30	40	JIEB	
CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1	9553852	WXNCUFUQKKXZCN-LHLOQNFPSA-N	463.519	4.186	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	9993811	QFCACHIPVCMNOD-SANMLTNESA-N	492.616	4.393	30	40	JIEB	
CCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1	15881887	DBPFZPXEGWYNJL-UHFFFAOYSA-N	478.574	4.214	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	32508143	WEQYYFRULRTIIJ-QPBJCBRQSA-N	458.605	4.057	30	40	JIEB	
COc1ccc(/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc1	59488830	UIEMNSVEOXMEJJ-JVWAILMASA-N	474.517	4.405	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102494023	PPCFAOJDYLRJCW-MOBKVPTQSA-N	468.506	4.150	30	40	JIEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102521519	XBQRJOXMVQXFKN-NHFXJNLRSA-N	472.881	4.315	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	102803375	GIPZFWBVXAAYQI-ZHHPLPSFSA-N	474.513	4.119	30	40	JIEB	
COCC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1ccc(OC)cc1	103372111	HNNFUZSLNIIJJU-VBCBBWKMSA-N	452.399	4.479	30	40	JIEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)s1	224181839	WPOIDZYKPDHLMO-UHFFFAOYSA-N	490.632	4.049	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc(Br)ccc1O	408600106	UOOZGDDVDDTGAP-UHFFFAOYSA-N	463.332	4.469	30	40	JIEB	
COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)c(OC)c1	408753387	OZSCODVSRWNBIV-FRKPEAEDSA-N	464.297	4.266	30	40	JIEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCC(=O)OC	409212484	MQPZLOXZSHTBPC-HLNFITAXSA-N	454.976	4.380	30	40	JIEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409401928	CMVUYKMLVMUTDP-CVKIWWORSA-N	487.512	4.052	30	40	JIEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409699	QDJZWRYTQNSMFM-PZOXYMNGSA-N	491.887	4.008	30	40	JIEB	
C#CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531309895	KYBSYULSFDZDQL-KIQCMGJBSA-N	483.322	4.475	30	40	JIEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	8662386	ZSNSXUUDYLXNBX-XMMPIXPASA-N	456.498	4.194	30	40	JIEB	
C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1	9127210	VWBAWMDNOXHZDQ-HOTGVXAUSA-N	461.035	4.367	30	40	JIEB	
CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1	9601450	FOPUMSXIHSEUGC-ZPKJPUMHSA-N	455.536	4.184	30	40	JIEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(Br)cc1OCC(=O)O	9720709	PKYZBBIYNHINBA-CAOOACKPSA-N	477.336	4.121	30	40	JIEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	14133397	FNKAEIZJPDDKNS-UHFFFAOYSA-N	466.563	4.123	30	40	JIEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C)c(C)c2)cc(OC)c1OC	18198219	OYZYLFOZVIGDCW-XDHUDOTRSA-N	460.534	4.336	30	40	JIEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1	19938503	CBUCKVOEBHIPQJ-AVRWGWEMSA-N	476.573	4.105	30	40	JIEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)C[C@H](c3ccccc3)[C@@H]2C(=O)Nc2ccccc2)cc1	35327139	XJTZYILOGRLMRX-IJTMPCOFSA-N	491.613	4.213	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101313325	OQBQLRLTAASDNT-SBXHHDGASA-N	457.530	4.268	30	40	JIEB	
CCOc1cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)ccc1OCC#N	408986729	DFRAJJDEBYCLOV-JAIQZWGSSA-N	452.492	4.404	30	40	JIEB	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O	409075615	XMAFGTITRJCABB-UHFFFAOYSA-N	460.324	4.043	30	40	JIEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OC)c1O	409212726	PZOCHFRJIQKLFI-NDENLUEZSA-N	452.532	4.421	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1	409310024	PFJCIDRMXOVEIK-UHFFFAOYSA-N	475.299	4.006	30	40	JIEB	
COc1cc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc(OC)c1OC	1081801692	LZYDSIIUIVPLLF-HGMDMCOWSA-N	474.465	4.475	30	40	JIEB	
COC(=O)[C@@H](C)Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1	1531131346	KUMDBJZXAHWORU-VLKICEKPSA-N	486.366	4.279	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)ccc1OC	863408	DJGONRQFWGATQI-WGDIFIGCSA-N	493.556	4.256	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	1431217	KTRXIXPOGPUWDC-VOIUYBSRSA-N	493.556	4.256	30	40	JIEB	
COc1ccc(CNC(=O)CSc2[nH]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)cc1	8855619	RGIGIZFKUBRFLL-UHFFFAOYSA-N	488.594	4.454	30	40	JIEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1	8898324	SWENVGRTTSFRNL-NRFANRHFSA-N	487.387	4.480	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	9123691	MRAXKQQMSFMHHZ-DEOSSOPVSA-N	466.578	4.403	30	40	JIEB	
Oc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1	9434510	JMKBDFOKGYGTTB-ZXVVBBHZSA-N	467.533	4.330	30	40	JIEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c([N+](=O)[O-])c1	9441596	MHLFTXBNHJMYGN-BBJJLJPOSA-N	480.502	4.357	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	11851642	DYGPGHKLAIUGLX-LTUQMTLXSA-N	486.402	4.031	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccc(C)cc3)Nc3nc(C)cc(C)n3)c2c1	14729807	KIKSSLHZBDPZRX-UHFFFAOYSA-N	456.550	4.332	30	40	JIEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1F	16729490	RZZCFJABHSPYQR-HXUWFJFHSA-N	491.357	4.127	30	40	JIEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1	16741618	BJSYWEHGAQXCNM-XDHUDOTRSA-N	463.530	4.190	30	40	JIEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	32634909	NGIFYCBOJMMOEW-QDVZPWOHSA-N	454.923	4.150	30	40	JIEB	
COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C	40160069	XZAWQOMGVMRSTN-SCLBCKFNSA-N	461.609	4.355	30	40	JIEB	
CCCCCCCCN(CCO)CCOCCOCCN(CCO)CCCCCCCC	100924968	HMCKPNYQDPHCGR-UHFFFAOYSA-N	460.744	4.329	30	40	JIEB	
COc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCC(=O)O	141231913	VKYOOSBYEOGTFN-DNTJNYDQSA-N	459.667	4.476	30	40	JIEB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Nc1cnccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	299738088	IUYAUEISVBTYMH-HQGMTDATSA-N	490.457	4.298	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br	408913112	KSOPGLNEWWOAEX-VGOFMYFVSA-N	479.689	4.473	30	40	JIEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1	409289987	QDSDHBRXRMSLPW-UHFFFAOYSA-N	452.264	4.308	30	40	JIEB	
N#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1	409354128	YRTXLBURRJBEGA-GRSHGNNSSA-N	453.589	4.038	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409355664	DMGYYGPIDWNXLB-UHFFFAOYSA-N	486.484	4.209	30	40	JIEB	
Cc1ccc(NC(=O)Cn2c(C)c(C=Nn3c(O)nc4ccccc4c3=O)c3ccccc32)cc1	409358728	NNNNHSBAQOOXQR-UHFFFAOYSA-N	465.513	4.195	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1	409401064	ADAFPPZTLYHHNW-KLDKWKSESA-N	495.919	4.367	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(C(=O)O)ccc3F)C[C@H]1C)C2=O	604404267	ASBYYCBDAMLLFQ-WYVULQQZSA-N	475.856	4.113	30	40	JIEB	biogenic
O=C(O)C(Cc1ccccc1[N+](=O)[O-])=NNC1=N[C@@H](c2ccc(Cl)c(Cl)c2)CS1	604940859	PHRZWVLGSWFCOG-OAHLLOKOSA-N	453.307	4.318	30	40	JIEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)c1OC	2249536	HFMFUJAFLFRBOO-KBVAKVRCSA-N	494.555	4.039	30	40	JIEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12	2257889	OOFIMTWMYIASTC-RPPGKUMJSA-N	465.355	4.197	30	40	JIEB	
O=C1C(Cl)=C(N2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	2407454	KPOVWQOQQLWVRF-JOCHJYFZSA-N	482.923	4.412	30	40	JIEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC#N)o1	3426148	DPEUHIVWEAQCHN-WYMLVPIESA-N	491.507	4.431	30	40	JIEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Br)cc1	6446309	LBFZZFRJSIPTDL-CDDKBXLESA-N	470.319	4.292	30	40	JIEB	
C=CCOc1cccc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)c1	8872528	AZFOCFUOHGKBHS-JWGURIENSA-N	463.530	4.184	30	40	JIEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C	8996782	DLQMVKWMESFYRC-QGZVFWFLSA-N	470.478	4.452	30	40	JIEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OCC#N	9283695	NTLYQYDCROYSAT-WUXMJOGZSA-N	454.548	4.058	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9374607	XOUIGNOBUWADAK-HSZRJFAPSA-N	457.486	4.307	30	40	JIEB	
C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc2c1=O	9670693	UYDDRXNIXRQRLV-FQEVSTJZSA-N	498.004	4.463	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(=O)oc2c1	12896266	DKASUJMVMGDQFU-UHFFFAOYSA-N	460.530	4.448	30	40	JIEB	biogenic
CCc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1	13843536	SYZVALOHWVYMHB-YMVPSHTBSA-N	493.610	4.471	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)c1	17137771	PANANUROZASJPJ-QHCPKHFHSA-N	451.567	4.099	30	40	JIEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccc(Cl)cc1	20309355	BHQRAESXMWOFFM-NRFANRHFSA-N	450.922	4.339	30	40	JIEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCCCC#N	33407519	GWIIIGTZXLBJLE-STZFKDTASA-N	465.531	4.361	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OCC	408953072	OGJLFSOAZCQWBN-KGENOOAVSA-N	470.547	4.318	30	40	JIEB	
CCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O	409163102	LVTHHRFDVLCNCB-RZZGQMAMSA-N	465.575	4.182	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)cc1	409310214	SFYBFMLBKIHRTP-AWEZNQCLSA-N	472.339	4.107	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)OC)c1	1531225091	PLDMPENPMURZSS-PVLQNKMRSA-N	486.366	4.324	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC#N	1531255866	TUMKSDGTGZIBSK-LFWZTCNZSA-N	484.310	4.365	30	40	JIEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	9046382	UUFVOIONVWYPEX-QHCPKHFHSA-N	478.980	4.364	30	40	JIEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	9271975	GTFFDKGOKKTRPM-LAUBAEHRSA-N	457.910	4.202	30	40	JIEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccc(C)cc4)CS3)nc21	9409362	KIANKVGQPRCKTI-UHFFFAOYSA-N	487.614	4.189	30	40	JIEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1	11914613	HDKRKNITQPZAIF-HXUWFJFHSA-N	474.351	4.055	30	40	JIEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)nc12	12631589	HJSSLWLFACDETB-UHFFFAOYSA-N	470.942	4.017	30	40	JIEB	
C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132	13359418	BFUCTROUWLSVBH-DNBQKSCASA-N	468.546	4.338	30	40	JIEB	biogenic
COc1ccc2[nH]cc(CCN/C(=N\C(=O)/C=C/c3ccccc3OC)Nc3nc(C)cc(C)n3)c2c1	14729816	ZVODMXQOSONFIQ-FMIVXFBMSA-N	498.587	4.432	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	15837281	IKMFCSGQBRMTLD-VOIUYBSRSA-N	456.498	4.192	30	40	JIEB	
C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc(Br)cc1	30072419	NNICXUHVRXOFES-JFLMPSFJSA-N	468.359	4.050	30	40	JIEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccccc1	59401543	XUYMEJDFCCVWAM-OEAKJJBVSA-N	475.364	4.349	30	40	JIEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102929830	GLRJNXJIMFVQPD-AYWGPLOBSA-N	483.008	4.391	30	40	JIEB	
O=C1C=C(Nc2ccccc2C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2)c2ccccc2C1=O	102937729	CITLSTZRNQPUSX-UHFFFAOYSA-N	472.884	4.339	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)s1	223910416	DQFYDPGTXCZKGN-UHFFFAOYSA-N	474.633	4.343	30	40	JIEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OCC	409006987	MITMSFFNJLFTRY-JWGURIENSA-N	491.565	4.267	30	40	JIEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)ccc2O)C1=O	409053236	NGUNXXBQEVFYKB-BOPFTXTBSA-N	488.359	4.325	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl	409404603	DXBJRZCHPOESAT-WWLNLUSPSA-N	495.919	4.367	30	40	JIEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1F	409408330	XTGQZUKTCCEHKF-LATRNWQMSA-N	499.336	4.317	30	40	JIEB	
Cc1ccc(CN2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1C#N	1549174391	CIDHCOPPGZKLHE-SANMLTNESA-N	470.617	4.082	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCCC3	942220	IKDWJBGXDOOUFD-UHFFFAOYSA-N	453.589	4.456	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1	2072156	CYFPYXHVXDQVEN-SIBVEZHUSA-N	495.547	4.394	30	40	JIEB	
Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	6444732	PTMBDQBKLYAAOU-UHFFFAOYSA-N	477.619	4.019	30	40	JIEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(OC)cc1OC	13388852	PBBHCTWIYNVVCZ-IPQBESIJSA-N	477.970	4.346	30	40	JIEB	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)NC)c(Br)c2)C2=C1CCCC2=O	16681480	DXNUTKSHLSCBMW-UHFFFAOYSA-N	487.394	4.007	30	40	JIEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C1	17244506	HVMYCKCWKPODHK-IYBDPMFKSA-N	457.621	4.417	30	40	JIEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Br)cc2)cc1OC	18199063	SIWFULFYQXPRKR-SPLOXXLWSA-N	496.365	4.056	30	40	JIEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)C)cc1	20265811	RQULDUQAOFYCDS-DEOSSOPVSA-N	495.620	4.462	30	40	JIEB	
C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N(CCC#N)c1ccccc1	21686567	OVKQSBLYAYUNMJ-SFHVURJKSA-N	467.953	4.071	30	40	JIEB	
COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1	30586712	CHXUBIWIGRLAMN-OAQYLSRUSA-N	476.533	4.404	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)cc2)cc1	96255500	KBWGIXRIUOIERT-DEOSSOPVSA-N	475.545	4.349	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	102882409	FHGDEPNLXDUOMM-ZHHPLPSFSA-N	450.579	4.284	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	408596292	RBMYKUZXEDHFCW-QFIPXVFZSA-N	497.596	4.470	30	40	JIEB	
COc1ccc(OC)c([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1	408702477	FIBNHEMJYXOHBU-CVJKAFSHSA-N	465.546	4.497	30	40	JIEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc2ccccc12	408743670	WXOXFZYWBRMNFA-UXHMZNKVSA-N	452.333	4.369	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Cl	408830810	YXZANSCGXMPKRP-MDWZMJQESA-N	477.300	4.242	30	40	JIEB	
Cc1cccc(COc2c(Br)cc(/C=N/NC(N)=S)cc2Br)c1	408926596	XCVLOBOEIZEUMY-DNTJNYDQSA-N	457.191	4.266	30	40	JIEB	
Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1	409074020	RIHZNHQBEASRTD-UHFFFAOYSA-N	463.555	4.464	30	40	JIEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1	409125493	MRVRDOBLPUIGFA-HXUWFJFHSA-N	484.346	4.492	30	40	JIEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1O	409284749	VYLXMLKDRPLIKQ-UHFFFAOYSA-N	495.171	4.470	30	40	JIEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC	409286985	RSAASLNSIJOINL-UHFFFAOYSA-N	460.328	4.190	30	40	JIEB	
COC(=O)[C@H](C)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409288123	CYYNHGVEPNJSBY-ZDUSSCGKSA-N	467.323	4.038	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC#N	409325304	XPVQDKJPLOZFAZ-AWEZNQCLSA-N	469.339	4.466	30	40	JIEB	
O=C(COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(F)c1	409409747	WSDNDBPVIYXDIZ-NKSQBKDSSA-N	483.499	4.137	30	40	JIEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O	2415449	KRXQXUQRDMMUPY-UHFFFAOYSA-N	453.903	4.383	30	40	JIEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	8740579	XJPFMTVPQVNMRR-FQEVSTJZSA-N	484.892	4.445	30	40	JIEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(CC)CC)cc1	9007722	LSBAVAOENYTQQO-QKJBWNOYSA-N	490.604	4.195	30	40	JIEB	
N#CCn1c(CSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2ccccc2c1=O	9283464	LVNCFTWACJFTNL-UHFFFAOYSA-N	450.527	4.460	30	40	JIEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N/c1ccc(OC(F)F)cc1	9441125	UYBVAKVNYNNLIA-KFZWHRDQSA-N	485.459	4.173	30	40	JIEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n(C2CCCC2)c1C	12263730	WKMRGSYUOUUDSG-QHCPKHFHSA-N	482.556	4.167	30	40	JIEB	
CS/C(=N/S(=O)(=O)c1cccs1)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	13193065	RAUWBXHGIWPGHO-UHFFFAOYSA-N	487.694	4.141	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	13552314	DMYGJLUYKUMYRD-JOCHJYFZSA-N	468.506	4.307	30	40	JIEB	
O=C(N[C@@](C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F	15356859	YFIJKUWKYYOVMD-AUCHCSMNSA-N	493.320	4.427	30	40	JIEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	19925732	LGHRGQVRDQYRRU-HSZRJFAPSA-N	452.551	4.014	30	40	JIEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cccc(C(=O)N2CCc3sccc3C2)c1C	24920902	GTEVZZNJDUWEJP-UHFFFAOYSA-N	498.612	4.358	30	40	JIEB	
COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C	40160072	XZAWQOMGVMRSTN-ACJLOTCBSA-N	461.609	4.355	30	40	JIEB	
CCOc1ccc(NC(=O)Cn2cc(C#N)c(=O)c3cc(Br)ccc32)cc1OCC	78404384	RJXDBTORIQLJRE-UHFFFAOYSA-N	470.323	4.072	30	40	JIEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102883799	MOFMSXPVEUAAHM-AYWGPLOBSA-N	478.501	4.415	30	40	JIEB	
O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(O)/C=C/c1ccccc1	102929156	WMAGSKMFYRWOAQ-DZICCTRASA-N	470.437	4.476	30	40	JIEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1OC	104198077	AOICQPVJZCHOAB-SELCWUDQSA-N	456.907	4.440	30	40	JIEB	
CSCC[C@@H](NC(=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(=O)O	118934126	ANTSSEGIZVIIFB-NWNPMJQVSA-N	492.682	4.005	30	40	JIEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1	408614376	BNTFIPQVCZJCJO-UHFFFAOYSA-N	452.532	4.094	30	40	JIEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Br	408801938	XDKGRBYLCDVFLD-MDWZMJQESA-N	494.128	4.434	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409305006	LIOLLHXLRATPFK-INIZCTEOSA-N	478.505	4.175	30	40	JIEB	
N#Cc1ccccc1COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409365016	WWKAPPQIMNRDIJ-UHFFFAOYSA-N	475.302	4.197	30	40	JIEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O	409403675	IWUKRBRDLOYBIS-UHFFFAOYSA-N	472.457	4.178	30	40	JIEB	
C=CCn1c(SCCS(=O)(=O)Oc2ccccc2)nc2sc3c(c2c1=O)CCCC3	1811378	VGNCOVLEJGCTPJ-UHFFFAOYSA-N	462.618	4.024	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCCC)cc1	4762773	XHSOHPQCNWZRKZ-GJULWVSJSA-N	455.551	4.042	30	40	JIEB	
CC(=O)/N=C1\NC(=O)/C(=C\c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)S1	8781241	NKQWKETVRGBTTH-PXLXIMEGSA-N	464.547	4.160	30	40	JIEB	
COC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@@H]21	8974844	DYIKFHWQXJRIJE-MEWSVHOLSA-N	494.507	4.284	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1	9360570	PKJMHTRZDHRJEY-QHCPKHFHSA-N	451.567	4.181	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC	9370569	GUYHPMIXRGZSOL-XMMPIXPASA-N	472.497	4.445	30	40	JIEB	
C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)o1	12374341	ZHSOINIJRWRWKB-UHFFFAOYSA-N	484.603	4.360	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	12824690	UTELCUZHXPQQNB-PKOBYXMFSA-N	482.631	4.153	30	40	JIEB	
O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	16677483	NHNMNQFKYPSBCO-JBOJZENJSA-N	470.279	4.148	30	40	JIEB	
COc1cc(C)c(CC[C@@](C)(O)C#C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C	20113860	NVEGRGPHFDIFQK-RBISFHTESA-N	465.590	4.274	30	40	JIEB	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Br)cc1	20171188	ASZJASLPKOUCOI-SFHVURJKSA-N	463.397	4.431	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1	20190158	QRVTWTLGJYQIIH-NRFANRHFSA-N	485.378	4.154	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33597698	GGHPPMHLBGQGHY-SFHVURJKSA-N	479.606	4.311	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1	101287800	RWFIHOZNXYTVHO-HOGKFDNTSA-N	454.954	4.278	30	40	JIEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1	102169880	CYILJCNHZDIBQC-AYWGPLOBSA-N	454.542	4.234	30	40	JIEB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)c1	111671555	NTTWDWRKBZYVDM-AFUMVMLFSA-N	489.535	4.401	30	40	JIEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1	408623269	FCPSZXGBWMZCOD-UHFFFAOYSA-N	466.559	4.402	30	40	JIEB	
CC/N=C1/S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C(=O)N1CC	408932079	SVHBQRPGRHYUTM-ZYVCTYRMSA-N	474.364	4.399	30	40	JIEB	
O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	408962891	VQYANDMSBNSYJI-BKUYFWCQSA-N	480.977	4.045	30	40	JIEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(OC)c1	409149198	YZYHXUYDTWLAIF-UWVCUNFCSA-N	498.495	4.377	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O)c([N+](=O)[O-])c1	1531333439	RDQBCHXNXVHZNO-SSDVNMTOSA-N	475.299	4.006	30	40	JIEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)OCC	1531337316	XIEQWOHVIZOACA-PVLQNKMRSA-N	486.366	4.324	30	40	JIEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c(OC)c1OC	2153288	SVGAXVGOZVYXPX-QRVIBDJDSA-N	476.481	4.451	30	40	JIEB	biogenic
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cccc(OC)c5)c4ncn3n2)cc1	9423225	HXYBUAFXBYHCIS-UVHMKAGCSA-N	456.506	4.253	30	40	JIEB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)C)C3)cc1	11726320	VFKXERNDEQNOMU-UHFFFAOYSA-N	474.652	4.059	30	40	JIEB	
C=CCn1c(SCc2nnnn2-c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	17534970	NDMRBCHLDPYLAK-CQSZACIVSA-N	450.593	4.037	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1F	33557664	MRYHKHYUQUMIMR-AWEZNQCLSA-N	473.961	4.478	30	40	JIEB	
CCCCn1nc(C)c(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c1Cl	36396459	WWAQHPFBBQKPEM-FYILFPATSA-N	478.018	4.110	30	40	JIEB	
O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(=O)Nc1ccc(F)c(F)c1F	95538085	RQELPEFEWZZQJN-UHFFFAOYSA-N	474.279	4.275	30	40	JIEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101313557	OQPKSGAVLADKCH-IUKMQXEJSA-N	487.556	4.359	30	40	JIEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OCc1ccc(C(=O)O)cc1	409087123	GKDHKKHLJZBUPN-PXNMLYILSA-N	460.280	4.441	30	40	JIEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl	409291106	BXLSXKCLYOIRRB-LBPRGKRZSA-N	492.757	4.333	30	40	JIEB	
CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409292339	GHCMAXDEKVINSA-UHFFFAOYSA-N	460.328	4.020	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1	409357945	KZHSBFSWNXELJZ-UHFFFAOYSA-N	474.473	4.179	30	40	JIEB	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCO3)C4=O)cc1O	524730889	AZNXCXKTVQCQOG-RDPJMFKYSA-N	458.422	4.187	30	40	JIEB	biogenic
C/C(NC(=O)c1ccc(C(=O)N/C(C)=C2\C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1)=C1/C(=O)C[C@H]2[C@H]1C2(C)C	1613976248	PMLGGWDNKDLHNU-IUILAHICSA-N	460.574	4.184	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	2146457	KNJYPPIDUOFCFU-GOSISDBHSA-N	470.624	4.087	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c(Br)cc1OCC#N	2772264	IFFQPFCKILLJJK-UHFFFAOYSA-N	458.308	4.488	30	40	JIEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccc5OC)c4ncn3n2)cc1OC	9060655	MJJCTLPHMXSKFF-XODNFHPESA-N	486.532	4.262	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2ccccc2c1=O	20790600	NLRYEJBCHPDUDJ-AWEZNQCLSA-N	450.589	4.371	30	40	JIEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1	32944918	SICSROLUWSSDTD-UHFFFAOYSA-N	497.602	4.037	30	40	JIEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)cc1OC	33398552	FCJLCQJQBQEOFN-DHDCSXOGSA-N	456.838	4.118	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccccn3)c2c1	35165271	YLZJBXSFVGDROK-DEOSSOPVSA-N	498.495	4.301	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	72191966	IUXAPFTVWBZOOK-WBVHZDCISA-N	470.624	4.167	30	40	JIEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(Br)c(Cl)c3)C(=O)NC2=S)cc1	100200661	PPCQNZXOXZMBAP-UWPAOYMWSA-N	450.745	4.177	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102878203	KFNRMCFAYJODCA-HOGKFDNTSA-N	481.936	4.066	30	40	JIEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O	102928941	BPOBECBDBALHPW-OGHRCCBNSA-N	471.509	4.346	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)ccc1OC	408739896	BOMOUGGDADXEAR-SFQUDFHCSA-N	471.376	4.326	30	40	JIEB	
CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)c1C#N	408748758	CCRLIILETNYIKW-BMHXQBNDSA-N	487.610	4.054	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	408805517	LACLFBYWUWDBSX-OVCLIPMQSA-N	491.725	4.342	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC	408876236	KFKOOIFCYRPQLP-WJDWOHSUSA-N	487.375	4.244	30	40	JIEB	
Cc1cccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Cl)cc2[N+](=O)[O-])c1	409404091	BWTWUCMTIBHKOC-SNHGZMDHSA-N	465.893	4.277	30	40	JIEB	
CCc1c(C)sc(N[C@](NC(=O)c2ccc(Cl)cc2)(C(=O)OC)C(F)(F)F)c1C#N	2050167	YFEWSXDUUZLRQC-GOSISDBHSA-N	459.877	4.418	30	40	JIEB	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O	2372855	MGEXQOLKBPVYRB-SILNSSARSA-N	476.627	4.435	30	40	JIEB	
O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1cc(C(F)(F)F)ccc1Cl	3241250	AWWAQFRJSBWVBU-VMPITWQZSA-N	486.796	4.198	30	40	JIEB	
N#Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCCCC2	3361554	PZQLJFCCIZPRRE-UHFFFAOYSA-N	487.581	4.467	30	40	JIEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	9353386	KFQOWXSTXWTIEN-FQEVSTJZSA-N	496.537	4.499	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	17196111	VJWDATICICYQMB-VWLOTQADSA-N	496.604	4.418	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(OC)c1	20132904	SRWYMAZFDKFJKC-QHCPKHFHSA-N	452.551	4.014	30	40	JIEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC	37223917	BIBPPIQFHLCOFM-ZPZUNKDASA-N	489.568	4.409	30	40	JIEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	58195728	WAPNHEKBIJFUJS-OAQYLSRUSA-N	471.561	4.060	30	40	JIEB	
C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1	64986079	QBHXMHKSFUOHLH-VWLOTQADSA-N	478.570	4.463	30	40	JIEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313453	RYAHZGUPTUJLBS-SBXHHDGASA-N	464.562	4.022	30	40	JIEB	
CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(C(=O)O)cc1	408964841	SRAUWEIZHVABAN-NOPVENIWSA-N	494.310	4.319	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	409133066	ZGSNTRUYNHHXOE-KGENOOAVSA-N	463.490	4.380	30	40	JIEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409320868	CRVZYBFNUGIUPB-LLVKDONJSA-N	473.283	4.192	30	40	JIEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1	409347183	MZONCGSSKLBPAH-UHFFFAOYSA-N	450.838	4.125	30	40	JIEB	
COc1ccccc1OCc1nnc(SC/C(O)=N/Cc2ccco2)n1Cc1ccco1	933963	NOICWUXZKYAVET-UHFFFAOYSA-N	454.508	4.349	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	9312388	MJWXKPWCJVMOCZ-BXKMTCNYSA-N	463.530	4.190	30	40	JIEB	
COc1ccc(C(=O)c2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(F)cc2)cc1OC	12371217	MOGJWTJMALPRKN-UHFFFAOYSA-N	490.507	4.415	30	40	JIEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1	12421333	LYCXQIAWKMFTGU-UHFFFAOYSA-N	450.564	4.414	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N1c3c(cc(F)cc32)[C@@H](C)CC12CCCC2	14162377	JHAWPHSOPRYIJG-PGGUUEOZSA-N	480.536	4.001	30	40	JIEB	
N#CCc1ccc(OC[C@H](O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1	14304206	AQVRGDGUMDTQLK-QHCPKHFHSA-N	456.571	4.456	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)S2)cc1	15931179	NYKFLMUTXJBNGE-LDADJPATSA-N	486.347	4.420	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(O)cc1	20290357	UQFNYTGYILMIJY-BXKMTCNYSA-N	464.562	4.026	30	40	JIEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12	20677005	JSPVHOZLTYFXIZ-UULLZXFKSA-N	490.556	4.075	30	40	JIEB	
C=CCn1c(Cc2csc(NC(=O)Cc3nc(-c4ccccc4)oc3C)n2)n[nH]c1=S	23041943	PHYQTWUCVCATDO-UHFFFAOYSA-N	452.565	4.319	30	40	JIEB	
Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3ccc(Br)cc3)nc21	31857597	XMYAJEWEAGJLOQ-UKWGHVSLSA-N	460.133	4.488	30	40	JIEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccccc1F	102009839	TYVXEHIUBSMJIC-CFJRQAHESA-N	493.531	4.061	30	40	JIEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Br)cc2)C(=O)C(=O)N1c1cc(C)on1	102695095	GHTWNFZBGHMPRU-WOOAAIBNSA-N	469.291	4.380	30	40	JIEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1	104408092	IROVONORUQPDKY-GDKYQPJLSA-N	450.922	4.459	30	40	JIEB	
C#CCCC1(CCOc2cccc(C(=O)N3CCC4(CC3)NC(=O)c3cc(Cl)ccc3N4)c2)N=N1	217426764	WVRGYHITWYKOAH-UHFFFAOYSA-N	491.979	4.472	30	40	JIEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	222323172	YOLRTDIEYOGEPB-GFFFBUMZSA-N	482.290	4.004	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1	408692089	DDBMGBUXUDXNTB-PXLXIMEGSA-N	460.530	4.407	30	40	JIEB	
CN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)nc(Nc2ccc(F)cc2)n1	408721353	PWWSKOUIDDTBIK-LSFURLLWSA-N	465.276	4.481	30	40	JIEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1	408896941	PBHKNPRTRMUYPR-RGEXLXHISA-N	481.511	4.254	30	40	JIEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)cc1	408966903	OVUJDZDMICYXPL-HMAPJEAMSA-N	480.615	4.196	30	40	JIEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc([N+](=O)[O-])c1	409148506	ZANNRXFZOBJKDP-UHFFFAOYSA-N	468.564	4.416	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409347088	ODOUSEOKQMBXPJ-GOSISDBHSA-N	479.606	4.311	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C	409349603	VNCDVENFIGQJDM-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(OC)cc1	409358767	LTEOTSPMCQKYRA-UHFFFAOYSA-N	468.579	4.490	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2)c(OCC)c1	409371618	FLDGUCQAHRLQFD-WSDLNYQXSA-N	483.375	4.087	30	40	JIEB	
COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCc2ccc(C#N)cc2)CC1	585273306	ZKXNVMNJSFLOBZ-UHFFFAOYSA-N	462.377	4.041	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CCCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	1564017	NURPVCDXVUVFBY-PMACEKPBSA-N	452.594	4.221	30	40	JIEB	
CCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)sc2c1CCCC2	3277132	DTADEXQMGCXARQ-UHFFFAOYSA-N	469.588	4.320	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	6499115	AXAZSKUPXPQRQI-QFIPXVFZSA-N	464.474	4.182	30	40	JIEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	9183517	YLDWEHIXIVHXFW-QLBRXNFHSA-N	497.489	4.424	30	40	JIEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2CC)cc1	9601463	PUNOKCFHRFDOBU-FDHBPBSMSA-N	469.563	4.242	30	40	JIEB	
C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccc(C#N)cc1	12945899	JZSJQSMFVPWOMZ-QGZVFWFLSA-N	484.585	4.251	30	40	JIEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1	13081258	JTAFWDPDRLEFDA-HNKPZJSLSA-N	468.594	4.099	30	40	JIEB	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3OC)N(CC)C2=O)cc1	13388856	JARKWEXOXPYLPI-ZPKJPUMHSA-N	457.552	4.083	30	40	JIEB	
CSCCc1[nH]c(NC(=O)CSc2nc(C)c(Cc3ccc(O)cc3)[nH]2)c(C#N)c1C	15082112	ZDDSBHDROJMBDJ-UHFFFAOYSA-N	455.609	4.159	30	40	JIEB	
N/C(=N\c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	15134111	ABGUKDNBKWPYTC-AWEZNQCLSA-N	483.185	4.223	30	40	JIEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	19847883	NRYKTVAPOXHBBG-HJPURHCSSA-N	467.543	4.028	30	40	JIEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32504250	HDJUEKCCJWOQSX-OZKCNIJVSA-N	478.595	4.323	30	40	JIEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC#N	408756658	TVIAPKAFTNOYJW-QGOAFFKASA-N	480.318	4.055	30	40	JIEB	
CCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1	408910454	WQPZRDHGUPAYHR-SQJAOTTLSA-N	451.504	4.008	30	40	JIEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	409120790	UCSSBBIFVXFWBF-UHFFFAOYSA-N	477.586	4.053	30	40	JIEB	
COC(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1	409284339	UCMHBQXLLCMKHG-UHFFFAOYSA-N	466.291	4.396	30	40	JIEB	
C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC	409403999	OHVAPIQGWULVIR-UHFFFAOYSA-N	483.524	4.235	30	40	JIEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	9359452	LSNONDKMORIFLC-DYESRHJHSA-N	457.910	4.115	30	40	JIEB	
COc1cc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)ccc1OCC(=O)O	13365420	FXIODEPTKGTCNN-PKNBQFBNSA-N	469.497	4.362	30	40	JIEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)/C=C/c3ccco3)Nc3nc(C)cc(C)n3)c2c1	13577073	HTPZYBRXQMCGRR-VQHVLOKHSA-N	458.522	4.017	30	40	JIEB	
O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F	15895157	PZYAPSZKCPFZFB-OAHLLOKOSA-N	455.353	4.215	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2ccccc21	17106880	WGJYIEAMDHMMDD-AWEZNQCLSA-N	479.027	4.245	30	40	JIEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	20219462	YGKWPUCXUJRSKL-XMMPIXPASA-N	466.578	4.401	30	40	JIEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(SCc3cccnc3)cc2)CC1	27120833	KFTGBOCREQGVLL-UHFFFAOYSA-N	492.626	4.285	30	40	JIEB	
Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	34896676	XABLQLODENLWMI-OAHLLOKOSA-N	494.646	4.157	30	40	JIEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	59427853	KBSQYUAOGDNRJR-RNHBDSLOSA-N	495.000	4.017	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303719	QTBFDBBNRDFULX-KONZYGLOSA-N	489.833	4.491	30	40	JIEB	
Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C	102531924	OZPOEIFANBKRIK-SELCWUDQSA-N	453.451	4.434	30	40	JIEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102720359	AOUVNNDIXYMHDK-NHFXJNLRSA-N	499.317	4.389	30	40	JIEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1	102876237	CNONGDKJLFDDEA-NMSSPVSYSA-N	473.481	4.012	30	40	JIEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)CC1	222716669	NODFMMONKKRVOE-UHFFFAOYSA-N	465.506	4.199	30	40	JIEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C)c1	409008621	YVYFTJOPWZOZTN-ZMOGYAJESA-N	479.449	4.284	30	40	JIEB	
Cc1cc(N2CCOCC2)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409302245	CGAZVBAOPLPXTA-UHFFFAOYSA-N	469.383	4.310	30	40	JIEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)cc1	409309006	ZYYRJUUCBXUMRC-CYBMUJFWSA-N	458.312	4.017	30	40	JIEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCC(=O)O	8695529	AITCXYVZISOBNT-CVKSISIWSA-N	485.504	4.277	30	40	JIEB	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1c3ccccc3C2(/C=N/O)c2ccccc21	8856246	MKCXQMNDOQUWRG-JEZXTIQISA-N	473.326	4.460	30	40	JIEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	9292701	XYUQXXKSMADYRP-RUZDIDTESA-N	486.524	4.420	30	40	JIEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)c1	9324554	RJZVKKSSCWIACT-OAQYLSRUSA-N	476.510	4.262	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	9360431	OFCJXBLEQPDCDB-DEOSSOPVSA-N	482.577	4.021	30	40	JIEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CCCCC1	9368604	VQZYHTQVIBCZGL-SFHVURJKSA-N	455.628	4.468	30	40	JIEB	
COc1ccccc1Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O	13138148	BXAHPLPMIMPWGG-UHFFFAOYSA-N	456.527	4.056	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C	17137812	HERVWYZKFOAVBB-HSZRJFAPSA-N	451.567	4.099	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1	20290910	JDYCMYCXQACCES-BXKMTCNYSA-N	464.562	4.026	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	102169315	UACNPJYCCZYGAT-NXLSWJSLSA-N	498.645	4.235	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1	102543717	UYWKCNLFYDZTEY-MRJHHRETSA-N	480.542	4.499	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	102927673	HBTSTRZJRBQBLX-SBXHHDGASA-N	483.561	4.259	30	40	JIEB	
COc1ccccc1N1C(=O)/C(=N\Nc2ccc(C)cc2)C(=O)N(c2ccccc2C)C1=S	104142386	AUTJVWUUEGWEFA-QYQHSDTDSA-N	458.543	4.445	30	40	JIEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC	408577366	ZBXJKHUNVSYUOD-JOCHJYFZSA-N	468.535	4.105	30	40	JIEB	
CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC	408995378	BWWXFVQRLAQLHG-ZHZULCJRSA-N	483.542	4.181	30	40	JIEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O	409145409	IAJOZXRHJAHTHG-WOJGMQOQSA-N	457.870	4.305	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409231310	JTRBDQOMFQKSDI-DEDYPNTBSA-N	451.479	4.214	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C	409331131	FBVCYRXEPJIIAP-UHFFFAOYSA-N	459.388	4.449	30	40	JIEB	
COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(I)c1OC	409336617	QMCFGDGPSBFTQM-KPANDAATSA-N	472.329	4.183	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1	409341228	AJEFMBGEHXUQNR-UHFFFAOYSA-N	455.971	4.087	30	40	JIEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc(Br)cc2)c1	409345792	NVXNVMQNBBBTSG-UHFFFAOYSA-N	493.361	4.392	30	40	JIEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(F)c1	409405883	PGCPSEYNXBQPIX-LATRNWQMSA-N	454.885	4.208	30	40	JIEB	
COc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409409367	OEPJWYVGFBKJEV-SSYZPHGDSA-N	476.916	4.108	30	40	JIEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1	1438606	FIMVJNWABSZERI-SSOJOUAXSA-N	463.530	4.247	30	40	JIEB	
CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4766176	LUSQSESZHFVAHD-XFEVJDRUSA-N	467.562	4.184	30	40	JIEB	
O=C1NN=C(CSc2ccc(Br)cc2)/C1=N/Nc1ccc(Br)cc1	8396735	OYTPICMRMNTHIW-UHFFFAOYSA-N	468.174	4.258	30	40	JIEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8858235	IHAZNOSDTWXBGT-HSZRJFAPSA-N	490.516	4.249	30	40	JIEB	
CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2-c2ccc(Cl)cc2)S1	9737556	ZDWVBEREXFVZBM-UHFFFAOYSA-N	455.883	4.055	30	40	JIEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OCCC(C)C)cc1	12573400	LQDUJUCEYNIFKU-XQNSMLJCSA-N	462.572	4.496	30	40	JIEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1	16008319	FRQWXOOTSJNAEH-UHFFFAOYSA-N	460.606	4.202	30	40	JIEB	
Cc1noc(C)c1CNc1c(S(=O)(=O)c2ccc(F)c(F)c2)cnc2cc(C#N)ccc12	71775317	CRINSUGHLQLHDA-UHFFFAOYSA-N	454.458	4.434	30	40	JIEB	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102009950	OFPBVLYQKYTPTO-FQQGMQMYSA-N	468.594	4.097	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1	102865067	YBMQUYSYBJJEOY-AYWGPLOBSA-N	451.519	4.039	30	40	JIEB	
C[C@@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1)C(=O)O	409284163	TXYGQBDUORSTGB-CYBMUJFWSA-N	472.339	4.191	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409347805	QYUFGUUYYHINKA-CQSZACIVSA-N	473.961	4.478	30	40	JIEB	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)cc1O	604405760	VHQOHKAOCSAKBZ-OYPWENPISA-N	474.465	4.475	30	40	JIEB	biogenic
CCCCn1nc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2c1=O	3430466	SFJBGXWBQWTCML-UHFFFAOYSA-N	476.587	4.464	30	40	JIEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	9359461	FVIRYWSXOUXQJH-VWLOTQADSA-N	496.604	4.269	30	40	JIEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9556932	VXDDQFYUGLZIBK-WXTAPIANSA-N	480.948	4.008	30	40	JIEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc1OC	9731702	ZXRJRJZGDORVJN-QFIPXVFZSA-N	462.506	4.002	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1	9762434	CFTYILRFCDYAMM-WLJAHRKQSA-N	487.350	4.394	30	40	JIEB	
O=C(/C=C/c1ccc(SC(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12761777	GYAOCEVXXRWDQW-XCVCLJGOSA-N	457.495	4.216	30	40	JIEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3cccc(Br)c3)c2c1	15920424	PGQWJMNHQFSQJB-OAQYLSRUSA-N	469.335	4.466	30	40	JIEB	
O=C1N/C(=N\N=C2\S[C@H](CC(=O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)CS1	16779531	VRWKFAKEXHDRDD-MJOLOOBESA-N	482.587	4.001	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1cccc(F)c1	20309938	HRRDPNCGQMRDPR-HSZRJFAPSA-N	454.542	4.458	30	40	JIEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	21763114	OYGRLKJXECNKQA-UHFFFAOYSA-N	466.847	4.024	30	40	JIEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)C1=O	36397173	YPCLLZZHWQFOAC-VWLOTQADSA-N	474.904	4.410	30	40	JIEB	
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)c1	59247966	YMQJUFJGARRAHG-BOPFTXTBSA-N	462.369	4.387	30	40	JIEB	
OC/C(I)=C/[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	95677061	RNWSPHUZWGYRQE-ROHFWCKQSA-N	468.000	4.333	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	101287628	WUOJUTMXNRPAPO-NXLSWJSLSA-N	464.562	4.024	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	102728859	YVLIIUIRMJQLGM-IUKMQXEJSA-N	496.604	4.174	30	40	JIEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]	195548135	DMMOUGSBZRBCMP-SDJSQRIESA-N	484.534	4.484	30	40	JIEB	
CCOC(=O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC	409065987	LFSHRNYVZVXNCU-KTZMUZOWSA-N	476.249	4.259	30	40	JIEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)cc(Cl)c2OC)S1	409087497	CSXXYKATGSZPIK-JYRVWZFOSA-N	488.787	4.459	30	40	JIEB	
O=C(O)c1ccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)cc1	409402858	GIUWXJBSPSRINV-CPLUKWAASA-N	485.323	4.412	30	40	JIEB	
Cc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(Cc3ccccc3)c(=O)c2c1C	2636500	STCLJGJBMNBVLP-QHCPKHFHSA-N	454.621	4.270	30	40	JIEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8857750	XPOKRBOAUFHUAR-XMMPIXPASA-N	499.007	4.428	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	9242837	QXQLLXSHOACXKO-GOSISDBHSA-N	499.342	4.460	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(O)cc1	9313140	YBWPNYZDCBHARM-DEOSSOPVSA-N	466.578	4.265	30	40	JIEB	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	9672918	SYWFTAAQABFFJS-GJULWVSJSA-N	455.551	4.042	30	40	JIEB	
CCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Br)c1OC	12803114	SRVZYKAVEVJMFK-IZZDOVSWSA-N	462.340	4.220	30	40	JIEB	
C=CCn1c(SCC(=O)N(C)[C@@H](C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1	12820249	YOOBHHYSELVIDN-LAUBAEHRSA-N	450.564	4.288	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(OC)cc1OC	13388854	PBBHCTWIYNVVCZ-NWIBBQCFSA-N	477.970	4.346	30	40	JIEB	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)OC)cc1)N(C(=O)CC)c1ccccc1-2	15016419	PKELOZDCXPIZQZ-JOCHJYFZSA-N	462.531	4.438	30	40	JIEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccccc2F)cc1Br	33663750	QGFZWIBPSAGAKP-FOKLQQMPSA-N	454.365	4.384	30	40	JIEB	
CCOC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F	98042933	UEQIPHYRBDSAFI-GOSISDBHSA-N	471.300	4.256	30	40	JIEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319257	YWQYTKHILCGYSS-SDMCOGSRSA-N	485.675	4.075	30	40	JIEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Br)cc1	102535763	PXQVNRDATWVZPP-NHFXJNLRSA-N	484.325	4.297	30	40	JIEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3C=C[C@@H]2C32CC2)cc1	104151211	JCUAZJAWKPLIGE-LWSSLDFYSA-N	488.627	4.243	30	40	JIEB	
C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)O	408779618	ZMDMMNZBACSEHX-TYYSXUNWSA-N	468.575	4.439	30	40	JIEB	
COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409295056	NODZJUOMPXFTKW-AWEZNQCLSA-N	486.366	4.279	30	40	JIEB	
C#CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC	409302922	HFWDHCDSQXCZIX-UHFFFAOYSA-N	474.742	4.278	30	40	JIEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)=O	409315350	ILSOMTFGFHPOOA-UHFFFAOYSA-N	485.382	4.375	30	40	JIEB	
Cc1cccc(COc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409409178	UAEUWLFANFTGEJ-KLDKWKSESA-N	465.347	4.478	30	40	JIEB	
CSc1sc(I)cc1/C=N/N(C)S(=O)(=O)c1ccc(C)cc1	845736	UMXILZNNPCIJAJ-CXUHLZMHSA-N	466.391	4.038	30	40	JIEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C	1481163	UGEOEZSEMQCBMG-GOSISDBHSA-N	466.490	4.469	30	40	JIEB	
CCN(CC)c1ccc(C(=O)NN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1	3236440	LYBVWGGOKSZGOL-UHFFFAOYSA-N	482.009	4.167	30	40	JIEB	
Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc3c(cc2Br)OCO3)c1C	4046039	GDMMXYVKMFATRT-GZIVZEMBSA-N	482.298	4.310	30	40	JIEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(I)cc3)c2C#N)C1	9562761	WSCTVJSMDBMYAH-NSHDSACASA-N	480.327	4.145	30	40	JIEB	
CC(C)c1ccc([C@@H](C)NCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1	13061812	LKDRSJOVXGMZLD-LJQANCHMSA-N	470.639	4.350	30	40	JIEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1	23955764	REXIGZXNXRCXPU-UHFFFAOYSA-N	457.556	4.389	30	40	JIEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	32508186	DMRHJHPJMDFCRP-BEXULBFXSA-N	472.632	4.303	30	40	JIEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1	49640928	YYYPWEOAKNJQMS-OXVFXORMSA-N	495.608	4.461	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311435	PAISNHDEKXEGEJ-LKPYKVMKSA-N	488.940	4.203	30	40	JIEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)ccc1O	102888894	RBJVPKHNCVLSSK-NPJIAGGLSA-N	487.508	4.184	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1	102925732	YRSLDEUXDNQEMT-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(Cl)cc2)cc1	226001075	AKSPVWIJDGTHPE-UHFFFAOYSA-N	453.951	4.350	30	40	JIEB	
C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	409123882	FJNZGUZAEVTCLZ-KGENOOAVSA-N	463.490	4.380	30	40	JIEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	707358	ACTRFBJHLBZIQS-URFUVCHWSA-N	472.338	4.373	30	40	JIEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1	3347462	ZYRMOMLXAXPTNF-UHFFFAOYSA-N	471.888	4.270	30	40	JIEB	
N#Cc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)cc1Cl	3376526	IVEZUMZAEXHWSL-UHFFFAOYSA-N	453.742	4.222	30	40	JIEB	
CCc1ccc2oc(/C(O)=N/c3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2c1	8845878	UWCSUBHRYVMUCD-UHFFFAOYSA-N	467.503	4.397	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1C1CCCCC1	9127496	FQHMRXZYPSXTCE-UHFFFAOYSA-N	489.667	4.027	30	40	JIEB	
N#CCn1c(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc2c1=O	9441307	BSGJATPCMUGDEZ-UHFFFAOYSA-N	479.471	4.269	30	40	JIEB	
O=C(COc1ccc(-c2ccccc2)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12569296	IBNFARPGWQLSTO-UHFFFAOYSA-N	483.977	4.495	30	40	JIEB	
C[C@H](O)Cn1c(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)nc2cc(Cl)ccc2c1=O	17049917	UMMCHURAMUCUHV-NWDGAFQWSA-N	477.373	4.075	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)c(C)c1	17181099	NEUCKWYNOLTQEU-DEOSSOPVSA-N	466.578	4.410	30	40	JIEB	
CCCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2cc(S(=O)(=O)N(CC)CC)ccc21	21125302	VDFXTUXNHAZKFH-HSZRJFAPSA-N	493.699	4.013	30	40	JIEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	25396380	YITSVSXQBISYFD-UHFFFAOYSA-N	478.467	4.304	30	40	JIEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506539	VLGJAYXLCRBPOW-TWQGPDOTSA-N	488.475	4.372	30	40	JIEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639248	UZICHHYKPAAOGB-LHUFXSHWSA-N	489.833	4.491	30	40	JIEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1OC	44858863	RYNJLSXNCSFZQV-DEOSSOPVSA-N	458.518	4.483	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1	102548234	AKTQJJAGVSNQJC-NXLSWJSLSA-N	459.498	4.039	30	40	JIEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1	102868540	VCRYHCPJVJOFPM-MWCANZRFSA-N	470.525	4.426	30	40	JIEB	
C[C@@H]1CCc2nc(SCC(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)c(C#N)cc2C1	215747505	TUUADSBHBDTUJD-QGZVFWFLSA-N	464.591	4.410	30	40	JIEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl	408805746	LFJYKDNBKSCLBC-XNTDXEJSSA-N	461.699	4.334	30	40	JIEB	
Cc1cc(C)n(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccc(Cl)cc3)n2)n1	8456262	UXMHXEOHIAVREA-FSJBWODESA-N	463.889	4.425	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	9046646	NOILVLBYOWMHAR-HSZRJFAPSA-N	481.549	4.222	30	40	JIEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9046711	UXLHBSPTFWFNAM-NPJIAGGLSA-N	474.557	4.310	30	40	JIEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)cc1	9883272	KNFUZBCLSZFPRK-UHFFFAOYSA-N	461.518	4.471	30	40	JIEB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)cc12	11478770	TZAKMQHOAWXGQK-OAHLLOKOSA-N	454.527	4.423	30	40	JIEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccn4)CC3)c(=O)oc2c1C	12389863	REISPZSZIIFJCA-UHFFFAOYSA-N	461.562	4.041	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(OC)c(OC)c1	14083755	NSTCOIFOBSIPSJ-UHFFFAOYSA-N	454.552	4.278	30	40	JIEB	
Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)S2)c1	83316671	CLMKRJVXKBWREV-PXNMLYILSA-N	462.325	4.440	30	40	JIEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H]3O[C@@]132	100771579	XIHIUTYLXLZFNU-GAXJVUPJSA-N	478.555	4.353	30	40	JIEB	biogenic
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310473	RQYXEGHFOLSOEG-UIJGKTELSA-N	493.050	4.363	30	40	JIEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102374173	NZVRFQGSWXUTKL-NXLSWJSLSA-N	499.007	4.271	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	102518662	ANBKLRFUXCMIRF-WOOAAIBNSA-N	450.318	4.460	30	40	JIEB	
O=S(=O)(c1ccc(NC(=S)N/N=C2/CCCC[C@@H]2C2CCCCC2)cc1)N1CCOCC1	102925968	WMZCUBQCKDIXAV-ONAIBIAESA-N	478.684	4.120	30	40	JIEB	
O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1	103447082	GJKQXYDKTUJQPQ-AERZKKPOSA-N	465.247	4.477	30	40	JIEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F	108249010	PUUBUEGFFRDLNQ-KRWDZBQOSA-N	467.570	4.442	30	40	JIEB	
N#Cc1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)sc2ccccc12	408744145	YWYHRLXTXJUAIU-MQEPLNOPSA-N	483.372	4.302	30	40	JIEB	
C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OC	408876528	PSJMITNJMIMQOA-UHFFFAOYSA-N	468.534	4.456	30	40	JIEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2	409357715	QWQBIMGLDYGVNI-UHFFFAOYSA-N	493.903	4.344	30	40	JIEB	
N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2359140	JUMHGMDKHXAHKV-HSZRJFAPSA-N	481.531	4.446	30	40	JIEB	
N=C(N/N=C/c1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	3013121	RQRDTCGLOHRVNT-WPZNHYQYSA-N	465.760	4.026	30	40	JIEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc2sc(CC)cc2c1=O	3395943	FFVYUPKSDGPTBW-GFCCVEGCSA-N	474.564	4.243	30	40	JIEB	
C=CCO[C@H]1[C@@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	4100808	FCFCHTVNSSOGKC-OHXZUYRXSA-N	490.596	4.049	30	40	JIEB	
O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2	8845150	PPPZJJUCKOVTIA-OAQYLSRUSA-N	489.484	4.385	30	40	JIEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	9007727	HFELRGUMIHQUMH-XMMPIXPASA-N	486.524	4.434	30	40	JIEB	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1	9263181	VJNRWDWSBMJAAH-OYKKKHCWSA-N	476.492	4.236	30	40	JIEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1	9411531	OMXYYTUXASIXPY-XMMPIXPASA-N	466.578	4.491	30	40	JIEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(SC)c3)o2)cc1	9707587	PTFAXVRAPYIYKJ-UHFFFAOYSA-N	470.576	4.074	30	40	JIEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1	12652260	AHGMIVLDPKXJMN-XIEYBQDHSA-N	480.546	4.119	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20263716	RAHYOHDADQPFHO-QFIPXVFZSA-N	472.969	4.277	30	40	JIEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2cccc(Br)c2)s1	20486289	SSVXTVMDLACYSR-NSHDSACASA-N	479.381	4.077	30	40	JIEB	
Cc1cc(S(=O)(=O)/N=C(\O)c2ccc(OCc3c(C)noc3C)cc2)cc([N+](=O)[O-])c1C	40129877	ZTMWQEWAMUJATQ-UHFFFAOYSA-N	459.480	4.089	30	40	JIEB	
CCCCCCCCCCCCCCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O	101040796	ATFRKXJEEHZLCP-WOJBJXKFSA-N	468.678	4.454	30	40	JIEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1	102716463	CVLUBFRSRKNLHC-ZHHPLPSFSA-N	453.535	4.194	30	40	JIEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1	102878701	ZCEMTALXXIQZAT-LFVOPCPISA-N	450.318	4.379	30	40	JIEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC	408872967	PYZYOKKMCQJPDN-MOSHPQCFSA-N	456.495	4.464	30	40	JIEB	
Cc1cccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)c1C	408961248	LSBQELAUDFVILH-UCQKPKSFSA-N	474.586	4.009	30	40	JIEB	
C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OCC)c1OC	409335047	YRSBSHYJNIQQAF-SFQUDFHCSA-N	460.602	4.430	30	40	JIEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)OC	1531383044	VLNRQJWPXQAFDU-ADXYVXIDSA-N	471.513	4.285	30	40	JIEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1	2396830	CEUXOOFRVOIWOY-MZJWZYIUSA-N	459.506	4.329	30	40	JIEB	
COc1cc(/C=C2/S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OCC(N)=O	4177174	LZDUGLCYJACSLV-SXQFYSGESA-N	487.581	4.406	30	40	JIEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)cc1	4765866	FEVLUPPOECPYQT-XFEAKLGESA-N	467.562	4.271	30	40	JIEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1cc2ccccc2o1	8818132	DQMGQLONIPLFEB-QHCPKHFHSA-N	480.948	4.387	30	40	JIEB	
COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(Cl)c(O)c(Cl)c3)N(C)C2=O)cc1	9846369	YURDGMBNYOLKSO-FBMGRCJOSA-N	482.345	4.076	30	40	JIEB	
CCCn1c(/C(Cl)=C/c2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12579609	DHCQYYWOBPNMLE-ZHZULCJRSA-N	470.982	4.076	30	40	JIEB	
COC(=O)/C(=N/Nc1ccccc1C)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1	13146752	LSXWDJOKRJMETP-CNDSNSFTSA-N	473.558	4.348	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccccc1F	20219784	DKJNGWVPWRXMAH-HSZRJFAPSA-N	464.541	4.092	30	40	JIEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	20229705	ASYXAAZEMUFASA-DEOSSOPVSA-N	466.578	4.404	30	40	JIEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1	20233222	WIMCCOZJMCNCDA-JOCHJYFZSA-N	454.954	4.435	30	40	JIEB	
COc1ccc(/C(C)=N/OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1OC	95101261	AXONHEJPRQQQEA-OKCVXOCRSA-N	471.521	4.038	30	40	JIEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	102169320	UACNPJYCCZYGAT-SBXHHDGASA-N	498.645	4.235	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2OC)cc1	102545965	JXKSVOQRHQGGTO-NPJIAGGLSA-N	496.604	4.256	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102879520	IXSTYQUZLWWDEK-SELCWUDQSA-N	451.460	4.076	30	40	JIEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1Cl	239173803	ORYFZRPEIWTRLT-PLUZNORWSA-N	462.933	4.315	30	40	JIEB	
C[C@H](Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1)C(=O)O	409291937	YXTHFIJWBVCHJO-ZDUSSCGKSA-N	472.339	4.191	30	40	JIEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	409342606	GZIUSYIJSCEFGY-UHFFFAOYSA-N	473.961	4.226	30	40	JIEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3c[nH]c4ccccc34)C[C@H]1C)C2=O	604404330	CGNUXUZWDUCTJY-PTFIGZPYSA-N	480.948	4.478	30	40	JIEB	biogenic
C=CCn1c(SCC(=O)NCC(F)(F)F)nc2scc(-c3ccc(C)cc3)c2c1=O	3334326	DNYOGCMYAQKSAK-UHFFFAOYSA-N	453.511	4.390	30	40	JIEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	8743796	LDNXAZDXULEOME-NHFXJNLRSA-N	463.361	4.375	30	40	JIEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)ccc21	9167234	NHJJQAHERCAWBF-UHFFFAOYSA-N	458.580	4.441	30	40	JIEB	
C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9463102	OLPWVNODUJLMEC-UHFFFAOYSA-N	491.038	4.098	30	40	JIEB	
CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	9479094	NTZYRNMWDDLBAP-GVAUOCQISA-N	453.498	4.398	30	40	JIEB	
Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12	9714960	VXJIYBHTQFTUTD-UHFFFAOYSA-N	488.404	4.301	30	40	JIEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1	9850758	SIVKOKIBNXGQFR-VFOOBRQFSA-N	479.343	4.271	30	40	JIEB	
COc1ccc(/C=C/C(=O)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)cc1	10059718	YWYQWDQJHDMYMV-KPKJPENVSA-N	498.587	4.432	30	40	JIEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1	12581914	NTQDMLRTZIFACR-UHFFFAOYSA-N	469.950	4.444	30	40	JIEB	
C[C@H](OC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)C(=O)N(C)C1(C#N)CCCCC1	17048236	JOFXILKZILGZMG-KRWDZBQOSA-N	481.574	4.234	30	40	JIEB	
O=C(Cn1c(-c2ccccc2)cc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36441053	KJJWYCGTNOPFOS-UHFFFAOYSA-N	472.570	4.418	30	40	JIEB	
O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)c(O)c(Br)c1)CCCC3	59433799	WNNYDPUMASBXGE-QPSGOUHRSA-N	483.185	4.450	30	40	JIEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1	102559290	JGFFTKYVUSPCRQ-HOGKFDNTSA-N	460.442	4.373	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C)cc1	102856796	UFMBAELWNSFPGX-UVDRRRQGSA-N	460.578	4.105	30	40	JIEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1OC	409311246	YYOIWGBEHMXGGX-INIZCTEOSA-N	499.409	4.400	30	40	JIEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1	409351599	XUPWPTIRCLDMBR-UHFFFAOYSA-N	487.472	4.207	30	40	JIEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1Br)OCCO3	1355046	HDYYYMKZRCIBFR-UHFFFAOYSA-N	456.321	4.371	30	40	JIEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Br)c1	13658982	HBXMJSOSXAIOCD-LKKXKRCMSA-N	465.760	4.053	30	40	JIEB	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CN2CCOCC2)cc1	19944041	NEDRNTRRILOYOA-HHHXNRCGSA-N	459.590	4.470	30	40	JIEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1	101287065	RBVKWSGLPAHDLZ-ZHHPLPSFSA-N	476.485	4.191	30	40	JIEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc3c(c2)OCO3)cc1	102368924	DBIRNBOFVDNYTB-ZHHPLPSFSA-N	458.470	4.224	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(F)cc1	102878539	AVKSHEGEFKLOLC-GOBYDPEUSA-N	466.553	4.303	30	40	JIEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102881643	ORCYHYMEBBEAAM-JBCNATCCSA-N	487.940	4.020	30	40	JIEB	
O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccccc1[N+](=O)[O-]	103442582	SFVIZZSHESVZKY-FCDQGJHFSA-N	484.253	4.242	30	40	JIEB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1Cl	222732662	QPKGMHNWIQIHSL-UHFFFAOYSA-N	471.922	4.039	30	40	JIEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1	226080353	WVMGXABLQLJDGD-UHFFFAOYSA-N	455.923	4.224	30	40	JIEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC	409176210	YSXLQHJRMLODHC-KGENOOAVSA-N	468.531	4.334	30	40	JIEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1	409407368	MKFCAWXGYGMEBT-KLDKWKSESA-N	495.919	4.367	30	40	JIEB	
CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1	1355010	OWUDHTQJFFJICN-UHFFFAOYSA-N	465.531	4.406	30	40	JIEB	
CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1	1784927	UVNGPWWIMOTGRV-LBPRGKRZSA-N	467.620	4.065	30	40	JIEB	
COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21	2419289	XPOFZFXGTCVHOJ-JFLMPSFJSA-N	471.542	4.199	30	40	JIEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O	2486828	QISSGVLDUYTUOO-UHFFFAOYSA-N	477.307	4.049	30	40	JIEB	
CC(C)CCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c2ccccc2c1=O	2664795	UCFMICFRTUAPTQ-MRXNPFEDSA-N	492.601	4.296	30	40	JIEB	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2ccc3c(c2)OCO3)cc1OC	4010193	QGWLHWMDTWZATN-HFJWLAOPSA-N	491.540	4.357	30	40	JIEB	
CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O	8384093	MLDUKPDPOBCKJL-CIAFOILYSA-N	466.515	4.135	30	40	JIEB	
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	8440535	ZACFJUMKRQMURU-LPYMAVHISA-N	457.873	4.457	30	40	JIEB	
C[C@@H](OC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1C#N	9633457	RYMOAJHLSFKCBW-GOSISDBHSA-N	483.553	4.468	30	40	JIEB	
C=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21	13139488	CCJHUABELYJYIC-QOCHGBHMSA-N	463.993	4.145	30	40	JIEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(F)cc1	20289281	YETOMYMBYCBHPS-OSPHWJPCSA-N	466.553	4.459	30	40	JIEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OCC)c1OCC(=O)O	59136403	IALIKLFORNMRPD-LFIBNONCSA-N	484.505	4.088	30	40	JIEB	
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1	69508966	DWRZNHWHNCURDW-MRXNPFEDSA-N	456.593	4.067	30	40	JIEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1	104089525	RCFNIHZKGVUJHH-MOBKVPTQSA-N	460.442	4.238	30	40	JIEB	
CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccccc1	105647729	CSRRPSNOLININA-LRJXLTTPSA-N	453.564	4.276	30	40	JIEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(CC)cc1	409350330	RQPAVVJADNSXMC-UHFFFAOYSA-N	469.998	4.341	30	40	JIEB	
N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)N3CCC(Oc4ccccn4)CC3)cs2)n1	585293202	DLRDBCHLZDSXLM-NRFANRHFSA-N	489.605	4.021	30	40	JIEB	
COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(C)o1)C3=O	604405404	SAVJRKQURLDFTQ-DUQUIBLKSA-N	460.438	4.197	30	40	JIEB	biogenic
COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc(C(=O)OC)cc1)C3=O	1081801707	NRIKTISCVZPXMY-BAOGCXAUSA-N	457.438	4.285	30	40	JIEB	
COC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1	1445532	SNWYIMYRWGDBPD-HXUWFJFHSA-N	483.362	4.412	30	40	JIEB	
COc1ccccc1NC(=S)N/N=C/c1cccc(/C=N/NC(=S)Nc2ccccc2OC)c1	3307789	CTKLGPIWAPBACH-RYQLWAFASA-N	492.630	4.345	30	40	JIEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1c(F)cccc1Cl	6155990	RBDDOBJKAVBXPW-HRAATJIYSA-N	465.930	4.170	30	40	JIEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(OC)c1OC	9329000	QQDDQSLMFFXNAR-SBXHHDGASA-N	496.604	4.255	30	40	JIEB	
CC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)C)cc1	15978732	YUKNJXMUHTYIDY-XUKXGFMLSA-N	468.535	4.414	30	40	JIEB	
COc1ccccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1	19928412	AXZQTYGFMOUDPX-UHFFFAOYSA-N	456.549	4.200	30	40	JIEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20392700	JGISNTXCYDWYOF-VWLOTQADSA-N	496.604	4.269	30	40	JIEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1	22256262	JGNQQDNWDFPTMU-OAQYLSRUSA-N	476.577	4.493	30	40	JIEB	
Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2C)cc1	58194044	RGZIWESFKUOKPV-SZXQPVLSSA-N	466.563	4.495	30	40	JIEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C	102929050	QNLZKKMHJNYIIV-CZNAVJSXSA-N	492.616	4.318	30	40	JIEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC	408797008	FKNKPIYUSRPGJL-LFIBNONCSA-N	471.307	4.079	30	40	JIEB