smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2	8897003	FSSFSZOJNXJKNM-NRFANRHFSA-N	470.547	2.820	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20357738	SBEWGDSVXYKFCN-HHHXNRCGSA-N	491.544	2.509	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1	35362614	GWIMTCINUJGJHS-UHFFFAOYSA-N	468.579	2.944	30	40	JFEB	
C=CCSc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224481686	XSYAIYHRJICIDJ-UHFFFAOYSA-N	462.593	2.794	30	40	JFEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccccc1I	408529867	DICKPCAFYYTZPN-ASHKBJFXSA-N	451.264	2.877	30	40	JFEB	
C=CCN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O	409130890	XAZCXHZXCREBCZ-BJMVGYQFSA-N	496.042	2.680	30	40	JFEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(F)cc1	3362101	IGSZUFHOIRRGMR-JAGIGGSZSA-N	485.487	2.765	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCC(N)=O	4074989	KWLGAHPHSHOJEZ-XMMPIXPASA-N	476.533	2.869	30	40	JFEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N/c1ccc(C(=O)OC)cc1	4460891	JVQMLYSVAKTVOC-VTNZUCANSA-N	469.519	2.970	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	4766282	JQVJNXWRJGKHCQ-XDCJIHQESA-N	495.528	2.904	30	40	JFEB	
O=C(O)CC[C@H](C(=O)O)[C@H]1C(=O)/C(=C/c2cn(-c3ccccc3)nc2C(=O)O)SC1=S	96306083	CKHDEPMCJCKOOM-XFJUGBFOSA-N	460.489	2.737	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100918792	YODOXJMNQVDZJD-DRGFOCDESA-N	491.591	2.749	30	40	JFEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)ccc1OC(C)=O	408720880	GXDFHKOFWLYBHF-AFUMVMLFSA-N	481.488	2.971	30	40	JFEB	
CCCCCCn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	9057727	RTRLMCUXFJTNKI-SSDVNMTOSA-N	493.362	2.926	30	40	JFEB	
CCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9290581	ODUBSDOPVDGQTB-XAYXJRQQSA-N	457.490	2.998	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1OC	9302049	SDVZXQBKGZOESP-HOGKFDNTSA-N	470.522	2.749	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)c1	11913848	CBMKLKHTQFJCSR-PXNSSMCTSA-N	459.495	2.990	30	40	JFEB	
CCCN(C(=O)CSc1nc(C)c(C)c(C)c1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12590658	HZBCVIVKNJMDTC-UHFFFAOYSA-N	492.605	2.894	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102528949	NDNSHLLXOLGHRU-HOGKFDNTSA-N	470.497	2.597	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	102752848	XQEMQFDTHZPINV-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
C=CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]	107939925	OYYZKASTCAQTBJ-ZSOIEALJSA-N	457.395	2.641	30	40	JFEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O	409052827	AVDNVEYGIIAVHA-NTEUORMPSA-N	471.272	2.903	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	9159898	FTGHGMHZKLUYHG-QHCPKHFHSA-N	460.534	2.943	30	40	JFEB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	9223514	VJACFVFMZWAXBO-QFIPXVFZSA-N	454.870	2.779	30	40	JFEB	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccccc2)CC1	18250685	XOCKMWWPRNBSDR-KOEQRZSOSA-N	462.510	2.671	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304549	LUBRUZPQBTYMDK-NSARFRHESA-N	460.577	2.938	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OC(C)=O	409341662	DUDJAOZSNKSRHJ-UHFFFAOYSA-N	493.257	2.913	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859630	YODOXJMNQVDZJD-COPMAWBXSA-N	491.591	2.749	30	40	JFEB	
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)oc1N1CCOCC1	13778911	GXAOBPMXBDEJNY-LZYBPNLTSA-N	456.505	2.513	30	40	JFEB	
Cc1c(C(=O)[C@@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)nnn1-c1ccc(F)cc1	48237525	BJFINKBZMQTZJE-HXUWFJFHSA-N	472.484	2.622	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	101308701	QTVYTUWCFVJAQD-YMGJWICHSA-N	451.353	2.850	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1	102517293	QLIHDFQLOVVJRU-LFVOPCPISA-N	457.552	2.522	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OC	408727826	GRROBGZSKIROHD-USOSLKJPSA-N	478.286	2.840	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1	1829958	KHZKOAZLLALMEI-MNJKBJKMSA-N	459.527	2.701	30	40	JFEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2cccc(Br)c2)c1	13040980	IWQINVUPEVXPHV-UHFFFAOYSA-N	458.359	2.721	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102489748	NAUBXYLSTGCJHQ-HOGKFDNTSA-N	470.522	2.749	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1	9556825	CMYFBVSQXKAIBB-DWXRJYCRSA-N	462.502	2.973	30	40	JFEB	
N#Cc1c(-c2ccco2)nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[nH]c1=O	13844177	HEHXLVWMEPSULF-UHFFFAOYSA-N	455.521	2.672	30	40	JFEB	
COc1ccc(N2CCN(C(=O)c3ccc(NC(=O)Cn4c(C)cc(C)c(C#N)c4=O)cc3)CC2)cc1	21354824	AYWKSSLHPGVQNW-UHFFFAOYSA-N	499.571	2.947	30	40	JFEB	
Cc1sc2nc(CN3CCN(CC(=O)Nc4sc5c(c4C#N)CCC5)CC3)[nH]c(=O)c2c1C	22791533	AWZJPKBIJZWRTE-UHFFFAOYSA-N	482.635	2.780	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1	24190142	NESWVFQYRRASOI-UHFFFAOYSA-N	466.607	2.871	30	40	JFEB	
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1	67342071	DWUQXMWBPUMGAQ-LEWJYISDSA-N	488.610	2.586	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304810	DKMFDEFFYVYULA-IPCNLGOESA-N	460.533	2.945	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102527998	GDYXIRGRRJVDBV-JBCNATCCSA-N	451.479	2.739	30	40	JFEB	
CC(C)CN1C(=O)/C(=N\NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc21	104827370	NNMKWKQFXGSFMS-NMWGTECJSA-N	459.597	2.630	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1	409366641	TUORNXNDGKCPHB-UHFFFAOYSA-N	465.579	2.854	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	8860047	WIWQDSQUDXARFW-JOCHJYFZSA-N	451.523	2.781	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	9301900	GLALVWCPLSZQOS-JOCHJYFZSA-N	499.564	2.965	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9349791	JIBHJOMOJZPCPA-OYHNWAKOSA-N	464.518	2.937	30	40	JFEB	
Cc1cccc(N2CCN(C(=O)c3cccc(/N=C4/N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1C	9860417	YIFGWZASBLEVOG-IFMALSPDSA-N	484.647	2.755	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c(O)c1	20309579	QPSFCJLOGWSPFL-HXUWFJFHSA-N	456.495	2.558	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	34902825	ROSBMXFMFAAMBN-VQUVXCFPSA-N	485.533	2.998	30	40	JFEB	
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12	100910826	XQLGFDHONDELJD-FCEWJHQRSA-N	499.306	2.967	30	40	JFEB	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575424185	SVEUJPVKAAKVCF-NSHDSACASA-N	473.208	2.575	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3ccc(Br)cc3C)cc2C1=O	12812554	CZZMZYUVIVREMM-UHFFFAOYSA-N	456.296	2.908	30	40	JFEB	
O=C(O)CC[C@@H](C(=O)O)[C@@H]1C(=O)/C(=C/c2cn(-c3ccccc3)nc2C(=O)O)SC1=S	96306082	CKHDEPMCJCKOOM-LJIOFZCZSA-N	460.489	2.737	30	40	JFEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102889773	OLWOJMKZZIIHML-NXLSWJSLSA-N	494.544	2.610	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1C	9046802	VZBYROZUDKATKY-OAQYLSRUSA-N	469.538	2.957	30	40	JFEB	biogenic
C/N=C1\S[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1/N=C/c1ccc(OCC(=O)O)cc1	16043897	WQZLPIZRRHWTIC-LLCXVXRKSA-N	482.518	2.645	30	40	JFEB	
C[C@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2ccccc2S1	36450956	IWAMFTIOWVMHAS-SFHVURJKSA-N	470.620	2.782	30	40	JFEB	
COCCCn1c(=O)/c(=C/c2cccs2)s/c1=C(\C#N)C(=O)Nc1ccccc1Cl	105754158	YOEPEEFIWYZNCM-SSJLLHKOSA-N	459.980	2.803	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245229558	AUDLUJRNQFXMSF-WNTJZUELSA-N	469.626	2.857	30	40	JFEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1cccc(I)c1	408537872	XVXQZTMMHKSJAG-LWWSYDQCSA-N	451.264	2.877	30	40	JFEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccc(I)c2)C1=O	408537988	YDPRSZVMKJNXJQ-CYBMUJFWSA-N	463.231	2.901	30	40	JFEB	
Cc1nn(C)c(C)c1CCNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1	585294108	OBIDSUGYUOXVIR-LJQANCHMSA-N	465.587	2.660	30	40	JFEB	
C[C](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12	1560407429	ASINOLLCBQDDFT-FUHWJXTLSA-N	455.535	2.509	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8827093	BXRFCBAAKCQZRG-DEOSSOPVSA-N	490.560	2.952	30	40	JFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	8858284	OJYGBAVYPQEECO-QFIPXVFZSA-N	481.505	2.904	30	40	JFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438282	XKVNMDZENLQXAD-HLGQQVFSSA-N	465.528	2.872	30	40	JFEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)n1	23328134	SFEVTYZPQXECBN-AWEZNQCLSA-N	453.553	2.518	30	40	JFEB	
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)NCc1ccc2c(c1)OCO2	24002006	NAFICBLRBAEAKX-UHFFFAOYSA-N	461.503	2.925	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	32504747	UEOMPKBNBWJUSF-XXDZYSKCSA-N	460.577	2.544	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32639620	HMUVNSOUVCMUKA-XJGHBGDUSA-N	480.951	2.749	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102522295	RMKIOYSXKGYMFU-ZHHPLPSFSA-N	494.544	2.626	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(I)cc1	102523405	UZRPXFAGHVQERQ-IDTYTIONSA-N	453.232	2.952	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1F	102801150	HQNXRIYXGHGYHN-YDJIHCHBSA-N	476.526	2.534	30	40	JFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222944572	ICOYSEVMFVUINM-IBGZPJMESA-N	487.622	2.646	30	40	JFEB	
COC(=O)COc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409105245	KDOQKVKWWOIAGL-UFWORHAWSA-N	486.222	2.601	30	40	JFEB	
C#CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409351675	USWJFOMFUSBJPQ-UHFFFAOYSA-N	489.269	3.000	30	40	JFEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3254057	LYNRREBRTRKFQU-XNPADOQNSA-N	475.552	2.601	30	40	JFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)c1ccc2c(c1)OCO2	9423700	GHIZILWWAFKSSQ-LDWQBRBQSA-N	450.925	2.984	30	40	JFEB	
Cc1ccccc1-n1c(SC[C@H](O)COc2ccc(C#N)cc2)nnc1N1CCOCC1	10377073	LXRMMZQHQAHDHN-LJQANCHMSA-N	451.552	2.816	30	40	JFEB	
COc1ccc(/C=c2/s/c(=C(/C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)cc1OC	96793253	OWJNUTWPMNGOAZ-QECGDVHASA-N	499.596	2.785	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)c(C)c1	102864685	OBECWOKJAPWJLJ-AYWGPLOBSA-N	466.534	2.766	30	40	JFEB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1	409149462	GYPKQBMIIZQKGJ-UHFFFAOYSA-N	472.320	2.823	30	40	JFEB	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222368	XEJATAZXBCGTMN-MDFKHGOCSA-N	461.628	2.683	30	40	JFEB	biogenic,in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1	4762681	AKYMVJSQYVFXRS-ZKYUUJBMSA-N	457.523	2.973	30	40	JFEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309673	BKXWTSNVPCYDNU-BTZFRJOVSA-N	470.878	2.825	30	40	JFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C1	9391474	GUVOAMQHPNBIRH-UHFFFAOYSA-N	458.565	2.561	30	40	JFEB	
C[C@H](OC(=O)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C#N	39996298	UMPCADNCSTVAJO-TXTFUNJSSA-N	471.579	2.668	30	40	JFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	101252392	HLDSFYHUBHTPNC-RDBACFOTSA-N	488.493	2.875	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310807	XNRWXAYMQDMTDO-ZKACAFABSA-N	467.613	2.820	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	102552999	YFCMRWWXVDSNMH-OAWJJLAXSA-N	477.561	2.979	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c([N+](=O)[O-])c1	1531342763	LELKKNGLFJXMMF-AUEPDCJTSA-N	488.298	2.766	30	40	JFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(NC(C)=O)cc1)C1=C(N2)c2ccccc2C1=O	3646417	ILZOOPOWSBMTOD-IBGZPJMESA-N	472.501	2.697	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)cc1	4761928	QGRSDRKOBWOVQF-YFZFPPMRSA-N	457.523	2.973	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1	9529991	WLYNVVFQCBGQRV-VQTJNVASSA-N	459.593	2.547	30	40	JFEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13654102	KMAXKYQZUMCHTM-UHFFFAOYSA-N	489.620	2.935	30	40	JFEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1	408779015	OXHLXKRRPLOBIR-SRZZPIQSSA-N	498.380	2.919	30	40	JFEB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	604404764	KFPFFDLIYFQCKZ-DDLUMYACSA-N	483.473	2.573	30	40	JFEB	biogenic
CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21	1772635622	JWKONLKXWPCOJF-IBGZPJMESA-N	461.909	2.879	30	40	JFEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(O)cc1O	12530644	ZJUAFYMBVMCNIE-SRZZPIQSSA-N	472.435	2.951	30	40	JFEB	
Cc1c[nH]c(=O)n(CC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1=O	118927174	OPUJKTMPSAKLQY-PSEOHHKLSA-N	454.567	2.677	30	40	JFEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C	247930162	CFNGSKADTXWJDG-ISGKGPMHSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1	409040403	UCOWTCUKDCMEKA-BTZCDPCDSA-N	458.539	2.810	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409356641	GUTCNCFRTQMWCH-UHFFFAOYSA-N	495.561	2.920	30	40	JFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	13629418	XKWQESZAHIIVKY-GREVDYEHSA-N	464.952	2.980	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20218934	JBHVBJHFYHREPH-ZUTVHTERSA-N	482.533	2.997	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1OC	32502892	MXRRYTXLADCBKS-JFHYSVCESA-N	464.540	2.687	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508215	DYVRNTQTQDFUOD-XJGHBGDUSA-N	464.952	2.913	30	40	JFEB	
C=CCn1c(S)nc2cc(C(=O)N[C@@H](CN3CCOCC3)c3ccc(C)cc3)ccc2c1=O	32905054	QDKVJGDSRLUKPC-QFIPXVFZSA-N	464.591	2.983	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302623	VUWPFOZGVPAGCW-KDAGDKNYSA-N	474.604	2.586	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	102009603	JQVJNXWRJGKHCQ-ZFGLAFRWSA-N	495.528	2.904	30	40	JFEB	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	118936583	RUVPNJSJTWTANE-VXAPNZCMSA-N	486.605	2.754	30	40	JFEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(I)o1	409354114	YJKKBGXTAMDVNF-UHFFFAOYSA-N	460.025	2.944	30	40	JFEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)c1OC	2255842	IPRGFUNVPLWIRL-GOQVHDTASA-N	474.521	2.975	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)nc1	9469754	XKYHWDCUMATREF-WSDLNYQXSA-N	450.517	2.501	30	40	JFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222944523	ICOYSEVMFVUINM-LJQANCHMSA-N	487.622	2.646	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1	224956502	QFZDTGHOTZJQTE-GFCCVEGCSA-N	487.585	2.916	30	40	JFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1OC	408730473	RFFMOLJHVUFTQZ-XPCGLTFESA-N	477.586	2.907	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	408819939	ZLQMNLCJTZTOLA-FBHQFGEZSA-N	477.517	2.840	30	40	JFEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O	408937101	HWOSKNSYXFYZPL-LFIBNONCSA-N	469.247	2.826	30	40	JFEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I	409101351	BIVSAYGGJLWVMD-GMROUXNLSA-N	471.272	2.901	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	9069154	LTNSJWPRARAUNG-QFIPXVFZSA-N	481.505	2.904	30	40	JFEB	
COc1cccc(/C(N)=N\OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)c1	12655408	PFTQVZLSUWVZGM-NRFANRHFSA-N	453.520	2.865	30	40	JFEB	
C=C(C)Cn1c(N/N=C\C(Br)=C\c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	62825029	NXACGKDNDIIDGR-FHEUYDTQSA-N	457.332	2.844	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302763	LXBCICJKDJHDRC-WHFQQUSYSA-N	462.568	2.717	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	105973419	RNJTWPAZJXFPGF-GKVQRAMASA-N	480.615	2.776	30	40	JFEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918917	QHCQNAGGXZTXNU-QKRNHHAASA-N	498.620	2.733	30	40	JFEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1	409409169	TWYZYHZYZCOMLZ-YKTUVVHCSA-N	478.436	2.892	30	40	JFEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1CCN(c2cc(C#N)ccn2)CC1	25047092	AUDLDQZOMJJBLM-UHFFFAOYSA-N	494.905	2.845	30	40	JFEB	
CN(C)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1Br	59418327	FQEAZIGRTBGCCZ-HYARGMPZSA-N	475.395	2.583	30	40	JFEB	
CO[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1	85953424	GVFFJRUJPVCVQQ-DBOLQNLKSA-N	470.565	2.933	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314414	RNWCVLJQWNGHCQ-IVHAYALXSA-N	451.353	2.850	30	40	JFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101316743	YESBBYZHLSDHMS-JLBSRVSVSA-N	467.613	2.936	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@]12C(=O)N(C)c1ccccc12	102613738	XWFDRARAFGFLML-CESHLQFJSA-N	459.502	2.937	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1C	102929043	UCYTZBNBFYSEER-ASBZNUFUSA-N	457.502	2.931	30	40	JFEB	
Cc1nnc(S)n1/N=C/c1cc(I)c(O)c(I)c1	408867153	JBQKNBMTODSYPT-YIXHJXPBSA-N	486.076	2.672	30	40	JFEB	
CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2262471	GZQRCXBVYAUBTO-UHFFFAOYSA-O	487.355	2.784	30	40	JFEB	
C[C@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1	9729651	LNXWLZZGDNIDPQ-OAHLLOKOSA-N	459.553	2.611	30	40	JFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12937929	XTHONMCEIGUUGI-INIZCTEOSA-N	484.534	2.507	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1	17207454	WJDRKGGKOVWVDW-FQEVSTJZSA-N	458.536	2.552	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20101371	GNWUCOWFTRWAQM-OAQYLSRUSA-N	456.495	2.597	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102509095	GNRRQYQSIUOSFO-HOGKFDNTSA-N	451.523	2.624	30	40	JFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCN1CCOCC1	102729145	UEIGRVBYHQOJOI-SBXHHDGASA-N	494.544	2.610	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	102880865	LBXPEMMAPGZIPN-ASBZNUFUSA-N	484.509	2.700	30	40	JFEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409280671	BWZLSEXLYCUXQW-UHFFFAOYSA-N	499.365	2.841	30	40	JFEB	
CCCCN(CCCC)C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N/NC(=S)NN	5809924	FTGRUBGTMGYPGB-GCMSVZMUSA-N	496.594	2.674	30	40	JFEB	
C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccc(Oc2ccccc2)c1	8856894	YXUIMODJMKGEBM-XIEYBQDHSA-N	461.526	2.783	30	40	JFEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9086504	HOQQAOSQJACCPQ-SFHVURJKSA-N	461.522	2.762	30	40	JFEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1	9713940	BYGANZSUWQVANW-SFHVURJKSA-N	478.640	2.733	30	40	JFEB	
C[C@H]1CN(Cc2csc(/N=C(\O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)n2)C[C@@H](C)O1	25060122	ANEGBTXVVJNVPR-BETUJISGSA-N	461.500	2.674	30	40	JFEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59485545	MAPFPOBNGDJZDM-OZZCGWOCSA-N	460.571	2.843	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304544	AUPUUSNLOZXNEK-PFXHXHRVSA-N	464.540	2.687	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102539610	WVXLPGQOAQUKON-YDJIHCHBSA-N	470.547	2.679	30	40	JFEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccccc1	409352021	XUFWDPIQKYNOJD-UHFFFAOYSA-N	459.418	2.910	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(N)=O	1531275254	LMISLMBZBJQZFQ-AUEPDCJTSA-N	488.298	2.766	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1776435	ZJYDXWJCXYDZCA-WVWKGNOCSA-N	478.526	2.791	30	40	JFEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C	4273382	WJOHZNCJWYWUJD-JKTDMCAPSA-N	494.531	2.938	30	40	JFEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)cc1	5413649	OLOXJRGHFJHQLE-AZUAARDMSA-N	474.542	2.780	30	40	JFEB	biogenic,in-vitro
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)o1	9313123	UMGBXXUJYUDGIE-NZXCCLHUSA-N	452.507	2.665	30	40	JFEB	
Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	9583537	RRMMPFCCYMJDBF-HZHRSRAPSA-N	484.538	2.864	30	40	JFEB	
COc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc(CN2C(=O)c3ccccc3C2=O)c1OC	13059407	QKHVNHDJJMUBLJ-AREMUKBSSA-N	493.516	2.711	30	40	JFEB	
CSCC[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O	13592278	JRPOWKKUAUSKTB-OVCORXIESA-N	450.516	2.889	30	40	JFEB	biogenic
COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc(I)c1O	18195833	LIWWHSMMTRMNFB-LBPRGKRZSA-N	453.236	2.999	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c(O)c1	20309436	LMHRNXIQTUFREU-QFIPXVFZSA-N	470.497	2.841	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	33834282	UAODTNFPIIUOGT-YIILKADPSA-N	473.522	2.594	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	102521394	HLRPYPDUDDLGMZ-ASBZNUFUSA-N	484.509	2.700	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1F	102740711	PAXBGJTVRIGSFI-JBCNATCCSA-N	458.461	2.727	30	40	JFEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	408595004	VGHYIISQBMAYAG-VCHYOVAHSA-N	467.434	2.888	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2C1=O	12882653	FBHKMQURUOIKMA-UHFFFAOYSA-N	456.296	2.942	30	40	JFEB	
COc1cc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	20218907	RHIHSOMYUNDOCI-YQTDCCHMSA-N	498.532	2.616	30	40	JFEB	
CC1CCN(C(=O)C(=O)N2CCN(c3nc(-c4ccco4)c4c(c3C#N)CC(C)(C)OC4)CC2)CC1	20649801	KFOFMGSMDHNHIB-UHFFFAOYSA-N	491.592	2.972	30	40	JFEB	
CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c(O)c1	59514408	IHNIADSVSBUCKO-JJIBRWJFSA-N	454.579	2.696	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318541	HNJPVCDIHVJEPU-NSARFRHESA-N	460.577	2.544	30	40	JFEB	
C[Si](C)(C)CCOCn1cnc(C(=O)NC2=C3C(=CC=CN3N[C@H]3CC[C@H](CC#N)OC3)OC2)c1	2362797624	WNPDIHNXDUMKTN-RBUKOAKNSA-N	498.660	2.846	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	4767017	FMUVUXYZCIMLHG-ORPRQENYSA-N	472.494	2.706	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(OC)c1OC	13734601	ICLCKRHGRJJVGE-FQEVSTJZSA-N	458.486	2.991	30	40	JFEB	
COc1ccc(/N=C(\O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	82062532	CEJSXPNCXPIWBQ-UHFFFAOYSA-N	457.487	2.599	30	40	JFEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	100607205	CXABBZNOMGYCPW-HFEWCJDKSA-N	481.549	2.966	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1OC	102514740	GCACQVWGRQZMHS-MOBKVPTQSA-N	482.533	2.848	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102522286	RMKIOYSXKGYMFU-AYWGPLOBSA-N	494.544	2.626	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccccc1F	102748846	GVVWXOCFEJTVHC-NHFXJNLRSA-N	453.470	2.644	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1	409066858	MQHKPDSWPFDCNS-UHFFFAOYSA-N	476.894	2.594	30	40	JFEB	
CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cc1	9789585	MLIXTCNONLHAPV-QFIPXVFZSA-N	456.520	2.926	30	40	JFEB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)Nc1cccc(C#N)c1	12803963	WZBXAVDKJIREJU-HNNXBMFYSA-N	459.499	2.668	30	40	JFEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)CC1	32827732	JLRQGOJQPMMSLY-OAHLLOKOSA-N	484.354	2.888	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1	102493101	OPIUHNSOHJIGEH-AYWGPLOBSA-N	466.534	2.933	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	102502302	UWVGNFYCDIEPQY-ASBZNUFUSA-N	463.494	2.843	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102723828	SWAZWWZPPOGMHM-ZHHPLPSFSA-N	496.560	2.775	30	40	JFEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408564700	DTLVSSCUHORLGS-UPNLOYSTSA-N	486.322	2.992	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(C)c1	408942625	DWKICQGETFRPAD-SRAHDCGTSA-N	482.537	2.516	30	40	JFEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(CO)cnc(C)c2O)c([N+](=O)[O-])c1	9562438	ZZXNWVBRSUVZOA-FOKLQQMPSA-N	487.494	2.752	30	40	JFEB	
Cc1noc2nc(-c3ccco3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c12	14249257	RAPUTONBOCWWMZ-UHFFFAOYSA-N	477.502	2.810	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)nnc12	24990266	SBJPRNDCIOSWBH-UHFFFAOYSA-N	485.591	2.652	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)n(-c2cccc(F)c2)c1C	27538242	DAHZQWYTOXBSSH-UHFFFAOYSA-N	468.577	2.576	30	40	JFEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	103312092	SOUJTIMNZHRVIO-ATJXCDBQSA-N	497.510	2.832	30	40	JFEB	
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	22021440	JBAIUQSRUJKVTD-UHFFFAOYSA-N	471.582	2.586	30	40	JFEB	
CCOC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)CC1	22579552	BVFHWTDIQLIPTK-UHFFFAOYSA-N	467.595	2.891	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2287086	AWSNUHLQETWUKS-LJJBLSSYSA-N	476.554	2.982	30	40	JFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895826	XKVNMDZENLQXAD-LRWZUSMTSA-N	465.528	2.872	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1C	102488765	ZAOULCNWPJILSJ-ASBZNUFUSA-N	454.527	2.577	30	40	JFEB	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)NC2=S)cc1	409147194	VGCJNAIGHUHKMS-UYRXBGFRSA-N	474.564	2.616	30	40	JFEB	
C=CCn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3351390	CIXYTGPHOCLFDW-GFCCVEGCSA-N	492.648	2.673	30	40	JFEB	
C=CCNC(=O)Cn1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O	9124971	QHYQQSCNEPQLQT-UHFFFAOYSA-N	451.548	2.542	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9424441	XGBLESZSVNAQIY-HXUWFJFHSA-N	456.451	2.581	30	40	JFEB	
COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1Br	12550144	XGNVYYWSDGJOSS-UHFFFAOYSA-N	488.385	2.729	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCC#N)n2CC(C)C)c1	12857722	NLGZQXNGGIAUAO-UHFFFAOYSA-N	478.644	2.754	30	40	JFEB	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(CC=C)C2=O)cc1OC	16195411	ROEJFHUYLWFZPP-WQLSENKSSA-N	484.315	2.677	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@@H](c3cc(OC)cc(OC)c3)c3nccn3C)cc2C1=O	24023611	UXKIAAKIYNDZQE-NRFANRHFSA-N	460.490	2.739	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	33766409	DEHSQVCXKKTBII-LIUKBUMOSA-N	473.522	2.889	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102369293	CRSBYKSUXHUMFA-HOGKFDNTSA-N	451.523	2.623	30	40	JFEB	
N#Cc1c(N)n(CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12	9090421	XURPTXCIDBMLPP-UHFFFAOYSA-N	471.886	2.578	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)c(OC)c2)cc1	15952042	XOEMTVYRSXCRJP-PYKVPQLXSA-N	476.576	2.623	30	40	JFEB	
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	19901236	OOAHBNONLJRKMW-IBGZPJMESA-N	477.355	2.990	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	20567575	YKNTWFKEWKURSK-ZQMYSKGWSA-N	468.579	2.907	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cnn1-c1ccccc1	102495927	UWSVNRJKYPGBPX-NXLSWJSLSA-N	487.560	2.720	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	102932775	MYSFWRVJZRNFEI-PGVNHDJNSA-N	466.563	2.848	30	40	JFEB	
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	103009088	MBZSUORCBILDHX-UHFFFAOYSA-N	467.488	2.696	30	40	JFEB	
N#CCN1CCC(c2cccc(Nc3nc(C(=O)N4CCC(N5CCOCC5)CC4)cs3)n2)CC1	585294722	UVVPRKAZZYDDNT-UHFFFAOYSA-N	495.653	2.921	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	8921198	LSPAAODKSYWWBT-NRFANRHFSA-N	476.533	2.878	30	40	JFEB	
Cn1c(=O)c2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc(C(C)(C)C)nc2n(C)c1=O	9244378	JSUHOXFCRBSGEE-UHFFFAOYSA-N	498.634	2.867	30	40	JFEB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc(C)c1C	16689821	ZXFQKNZGIZMXOF-UHFFFAOYSA-N	473.580	2.795	30	40	JFEB	
CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409405542	OHYDMJMKGRBERJ-GVAFMPQTSA-N	466.275	2.840	30	40	JFEB	
COc1nc(N/N=C/c2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)nc(N2CCOCC2)n1	8454007	VVVZNGJTUDLAHT-WSDLNYQXSA-N	453.459	2.948	30	40	JFEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)cc1	22928871	JBIFVCKEBQJSQL-UHFFFAOYSA-N	457.534	2.838	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1	102521018	DIUAHRDQOVUZBO-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)c1	13730163	PPKHCGDDNLXMFG-NRFANRHFSA-N	458.486	2.991	30	40	JFEB	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c([nH]c(N3CCOCC3)nc1=O)N2	19820042	MEBCTSQOAQRDAP-INIZCTEOSA-N	457.328	2.934	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@H]45)[C@H]3C2=O)cc1	33821767	CYYRCAGFNPTTNN-PHVPAECOSA-N	485.496	2.940	30	40	JFEB	
C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OC)c1OCC(=O)OC	409014440	PTDWFQNOTOGEQQ-VVBXCHJUSA-N	463.508	2.963	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCC(=O)O	409074320	TVBDGDYNANMOGW-VCHYOVAHSA-N	495.444	2.852	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1	409075625	SMDAXQWEYDRASK-UHFFFAOYSA-N	470.503	2.639	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(I)c1OC	15798911	ROZDEKYFYBLPDL-WVRZTESPSA-N	466.275	2.840	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32504205	FCSABALGMWOICV-NSUIDEHESA-N	460.577	2.856	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	33834398	ZVMZAFXRCUUXLX-ORPRQENYSA-N	472.494	2.788	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102553945	QCDIWFKITDXXJT-NYSCORLISA-N	464.518	2.780	30	40	JFEB	
COc1c(O)ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1[N+](=O)[O-]	408721114	KRRQQKKYHVHWKZ-FSJBWODESA-N	484.448	2.659	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=NS(=O)(=O)c1ccccc1	2032918446	LLNQAVVFXKRRCO-SFHVURJKSA-N	461.565	2.741	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OC)c2)C(=O)NC1=S	683802	OLGLUPKGWCKTNK-YRNVUSSQSA-N	472.304	2.511	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	2306618	JIEJGGNHQILCNX-ZHHPLPSFSA-N	497.576	2.867	30	40	JFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1OC(C)=O	3392715	IXYHRWNXLNTEJH-VXLYETTFSA-N	457.302	2.704	30	40	JFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)c1	9373034	SNIIEOJRCBSWTC-IBGZPJMESA-N	488.562	2.529	30	40	JFEB	
Cc1cccc(-n2c(SCc3nc4ccccc4c(=O)n3CC#N)nnc2N2CCOCC2)c1	9885097	YYXITKBBDUDECW-UHFFFAOYSA-N	473.562	2.938	30	40	JFEB	
NC(N)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1	19798407	ACDOWVVVIMVICL-FBCYGCLPSA-N	476.150	2.630	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	20569667	DKRLVVYTENGWHO-ONTRVFCTSA-N	456.539	2.555	30	40	JFEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(F)cc2)n[n+]1CC(=O)c1ccc(Br)cc1	33436102	QDFJDWXHSSPQHX-FOKLQQMPSA-O	476.282	2.720	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	54975215	IAWPXPJCELJACP-AHYKXKOGSA-N	488.493	2.875	30	40	JFEB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1	101512053	NVKITQMKNFFXMK-HAHDFKILSA-N	499.589	2.737	30	40	JFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102868179	PNGVROHNFBIGLA-HOGKFDNTSA-N	484.936	2.865	30	40	JFEB	
C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408565750	MCBRSYUDSLHVPX-ZRCAFCQKSA-N	456.296	2.983	30	40	JFEB	
Cc1nc(Nc2nc(C(=O)NCCOC[C@H]3CCCO3)cs2)cc(C2CCN(CC#N)CC2)n1	585295057	YOHLLUVLKZPTSN-GOSISDBHSA-N	485.614	2.614	30	40	JFEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccc(C#N)cc1)C2	1549168870	ZNXYUSLDCZBGDL-VWLOTQADSA-N	471.605	2.535	30	40	JFEB	
CCOC(=O)C(C[C@@H](c1ccc2c(c1)OCO2)[C@H](C(=O)N(C(C)C)C(C)C)[N+](=O)[O-])C(=O)OCC	4984001	NVVNNWFTBQXQCE-LAUBAEHRSA-N	494.541	2.922	30	40	JFEB	
N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	12273870	YQQUDLFZWYLVSI-UMIMOJHWSA-N	455.514	2.858	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639190	QXCHDKYZDPQJSF-YQBFYPLFSA-N	477.967	2.605	30	40	JFEB	
Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302118	MFVSXGYNQYQKLY-LHUFXSHWSA-N	467.613	2.507	30	40	JFEB	
NS(=O)(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)cc1	6250967	MXIRXFFLRHQNLV-UHFFFAOYSA-N	451.476	2.860	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	9464985	MGLYUBYERVOERT-GOSISDBHSA-N	491.294	2.945	30	40	JFEB	
CCOC(=O)c1ccc(NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)cc1	409371690	JRJXABZZXPEOIN-UHFFFAOYSA-N	462.300	2.753	30	40	JFEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)nc(OC)n1	1748679	IDTFPWMLIWIKPE-RGVLZGJSSA-N	459.440	2.659	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	8919382	RGYCZRFVJZFIGD-QHCPKHFHSA-N	482.533	2.623	30	40	JFEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc(F)cc1	12601755	HJTJHCNJAPJEIG-JOCHJYFZSA-N	481.553	2.737	30	40	JFEB	
CC[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2	15188491	LUXFRWZJTIPXRY-INIZCTEOSA-N	496.501	2.963	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)o1	20149662	SNTYGTPYBAOZDW-HSZRJFAPSA-N	476.533	2.993	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219506	RGOYGAIOYLLVFJ-HSZRJFAPSA-N	460.534	2.862	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304676	YALAUCMPLTVYBW-ZZLOOYEUSA-N	476.576	2.557	30	40	JFEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316453	ROVMBIYMEODJLI-AQJJMAKXSA-N	450.582	2.983	30	40	JFEB	
COc1cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc(OC)c1OC	9443932	HLCAMAZSMCLPNU-CIAFOILYSA-N	466.585	2.592	30	40	JFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	13629415	XKWQESZAHIIVKY-XJGHBGDUSA-N	464.952	2.980	30	40	JFEB	
C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N(CCC#N)c1ccccc1	24843371	XSQFVBXETCVKPN-HNNXBMFYSA-N	484.559	2.790	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1OC	101312544	LLRXCGYQJGOUTJ-ZZLOOYEUSA-N	460.577	2.856	30	40	JFEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccnc3)oc12	102864315	HXGUWKAEGNKSLD-HOGKFDNTSA-N	477.517	2.980	30	40	JFEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918918	QHCQNAGGXZTXNU-DUQNZVGPSA-N	498.620	2.733	30	40	JFEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1	408742487	RGULNSQCVXQWMX-MRGVZLDZSA-N	462.285	2.819	30	40	JFEB	
COc1cc(/C=N/O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(Cl)c1OC	15391934	NGSPHMBNUJHGKH-DTVDJLOLSA-N	495.985	2.629	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1	17207457	WJDRKGGKOVWVDW-HXUWFJFHSA-N	458.536	2.552	30	40	JFEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1cccc(F)c1	18236547	HDYMEBVDZJBZMH-JOCHJYFZSA-N	481.553	2.737	30	40	JFEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCc4ccco4)CC3)nc(-c3ccco3)c2CO1	20646924	ANCVWWPIQPJBIA-UHFFFAOYSA-N	489.532	2.623	30	40	JFEB	
C=CCn1c(Cc2csc(NC(=O)CN3C(=O)[C@H](C)Oc4ccccc43)n2)n[nH]c1=S	23041914	VUGRKYZAPSVCDM-LBPRGKRZSA-N	456.553	2.927	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939961	AUDLUJRNQFXMSF-VGOBXEONSA-N	469.626	2.857	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101300223	FGGDHHWEZWUSLZ-MVYQIASVSA-N	459.593	2.605	30	40	JFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101310051	HZAAFXZIIQHUTP-VRVOZCJNSA-N	467.613	2.820	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102526798	AVLILEZRXWCJFP-WZLGSTDNSA-N	478.545	2.773	30	40	JFEB	
Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(\C#N)C(=O)NC(C)C	102962987	DIGHQGIPZZCJGN-UTCKPKCXSA-N	482.403	2.998	30	40	JFEB	
CN1CCC[C@@H](C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)C1	118915709	FMTCXQTXVCANEY-LAODKAIFSA-N	487.637	2.674	30	40	JFEB	in-vitro
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OC	222363810	GXBWPKLPHIEJHL-XABMSVELSA-N	478.286	2.695	30	40	JFEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409296931	UXYLKGFDFGSEOI-UHFFFAOYSA-N	488.298	2.937	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCO2	6143610	VAMYHHOGXQALSS-JOCHJYFZSA-N	450.491	2.716	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)c1	8827191	ZUEPZGZTLQSBGO-QHCPKHFHSA-N	490.560	2.870	30	40	JFEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)cc1	9561687	JYIZCDMVFCGQJC-QFIPXVFZSA-N	487.512	2.501	30	40	JFEB	
CCOc1ccc(CCNC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1OCC	13063622	KWSKRXIEWBGUPW-UHFFFAOYSA-N	453.495	2.852	30	40	JFEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1	21128511	XYQMVWGHXDVCPT-UHFFFAOYSA-N	485.541	2.852	30	40	JFEB	
C=CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC	32111815	PQJHDMLDARXVJI-MDWZMJQESA-N	458.277	2.971	30	40	JFEB	
O=C(NCC#Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	32802879	DQSHEIVWWSKOIQ-UHFFFAOYSA-N	451.470	2.773	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	102751606	MQKXZXVKJJZHIX-JBCNATCCSA-N	458.461	2.727	30	40	JFEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	2247705	JACGZKGGTYOHNT-QAYGKXGKSA-N	459.466	2.866	30	40	JFEB	
Cn1c[n+](C2=C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)c2ccccc21	3130972	KIZBFTWKPYJLTD-UHFFFAOYSA-O	489.489	2.600	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	16734927	QGEFFTIWXHXCNC-RUZDIDTESA-N	451.498	2.876	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](c3ccccc3)N(C)C)nnc12	32638422	UAHKHSOXLGOHED-FQEVSTJZSA-N	462.579	2.741	30	40	JFEB	
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1OC	169906028	BSQLUDUPMZHEDI-VXLYETTFSA-N	459.318	2.796	30	40	JFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1OC	408730472	RFFMOLJHVUFTQZ-MGSPXPDISA-N	477.586	2.907	30	40	JFEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1ccc(O)cc1	9561688	JYIZCDMVFCGQJC-JOCHJYFZSA-N	487.512	2.501	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1F	12602126	GGTQMLATVLEHQK-QFIPXVFZSA-N	481.553	2.737	30	40	JFEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl	34874269	YNFCNXIPQADIJW-UHFFFAOYSA-N	453.351	2.810	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OC	100301949	GXBWPKLPHIEJHL-YQCOVPKJSA-N	478.286	2.695	30	40	JFEB	
CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	101157910	RVOHFQLIULTWCK-OYTPZHDJSA-N	487.590	2.800	30	40	JFEB	biogenic
C=CCn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3	3351388	CIXYTGPHOCLFDW-LBPRGKRZSA-N	492.648	2.673	30	40	JFEB	
O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13041098	WEHVMCVFWISTCF-UHFFFAOYSA-N	476.002	2.571	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)o1	20358450	NILGOCFXBRBXGI-OPAMFIHVSA-N	452.507	2.822	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3)c(=O)c2c1	20746153	VLJHIZUSSKTEKB-UHFFFAOYSA-N	460.534	2.987	30	40	JFEB	
Nn1c[n+](CC(=O)Nc2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(Cl)cc1	27027677	JUAULRONXBXRKU-UHFFFAOYSA-O	452.347	2.561	30	40	JFEB	
Cc1c(C(=O)[C@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)nnn1-c1ccc(F)cc1	48237527	BJFINKBZMQTZJE-FQEVSTJZSA-N	472.484	2.622	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1C	102541893	WODCGEPDVKXTMR-ZHHPLPSFSA-N	496.560	2.775	30	40	JFEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)c1	12880794	LPBMSRNBXFWFNE-OFHGOEMBSA-N	455.463	2.924	30	40	JFEB	biogenic
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	33834383	VCMCLBGSHOFJHZ-XFPJRNFQSA-N	473.522	2.594	30	40	JFEB	
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)NCc1ccco1	1080924	UWMMPHWJNFKVAM-UHFFFAOYSA-N	455.448	2.619	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8438654	KBAFKLFBVHGSTP-OAQYLSRUSA-N	472.925	2.965	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	9069158	LTNSJWPRARAUNG-JOCHJYFZSA-N	481.505	2.904	30	40	JFEB	
Cc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2C)cc1	9310298	TZXROOVOEDHVER-YZSQISJMSA-N	476.585	2.707	30	40	JFEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1	9461797	GUGWDOUQKXZNPV-WQRHYEAKSA-N	459.641	2.565	30	40	JFEB	
CCc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)CC2=O)cc1	13070426	PNEIJKNHDOGLRN-QGZVFWFLSA-N	454.552	2.711	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(OC)c1	16956280	OSVMUYMBSRQQNI-OAQYLSRUSA-N	488.562	2.560	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C2C(=N/NS(=O)(=O)c3ccc(C)cc3)/[C@@H]3CC[C@H]/2C3)cc1	18045527	HRPPPVYBPHTHCE-PYEYKMJVSA-N	460.581	2.702	30	40	JFEB	
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c([nH]c(N3CCOCC3)nc1=O)N2	19820040	MEBCTSQOAQRDAP-MRXNPFEDSA-N	457.328	2.934	30	40	JFEB	
COc1ccc(OC)c(/C=C2\Oc3c(cc(CN[C@H]4CCS(=O)(=O)C4)c(O)c3C)C2=O)c1	57312241	VOHAJXOTMIVLAY-OBLBUWMUSA-N	459.520	2.611	30	40	JFEB	
C[C@H](O)[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	118918930	OLTUSUQAQZSEMW-URHVOYMCSA-N	462.587	2.633	30	40	JFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222887572	OBDAWCFELDNDSK-GOSISDBHSA-N	487.597	2.919	30	40	JFEB	
N#C/C(C(=O)NCCc1ccccc1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	8828087	UXCKVIDGSFVXNE-QDBKMMTNSA-N	496.548	2.669	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)o1	20229980	XEMYPBGSKKBQSK-JOCHJYFZSA-N	468.506	2.660	30	40	JFEB	
N#CCCN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1	36360252	NCPFRTDIYDBFTE-LJQANCHMSA-N	463.332	2.535	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1	102544993	ZTZUAEVEQXGTNU-MRJHHRETSA-N	464.499	2.969	30	40	JFEB	
COc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1I	408731218	YWOKDNNHGVJDMC-UHFFFAOYSA-N	457.247	2.512	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1sccc1C	408959179	YPESBHLKBAFROF-YXRAUMKCSA-N	488.566	2.577	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	9270997	AMVFWWPJKKJWGJ-OAQYLSRUSA-N	469.538	2.957	30	40	JFEB	
N#Cc1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1Cl	9779261	DYVRHPQRBPQPDN-UHFFFAOYSA-N	474.926	2.933	30	40	JFEB	
COc1ccc(CCN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1	12529250	KXNOUKVYJWYARY-UHFFFAOYSA-N	457.538	2.797	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192929	JJLRHFPLKXRJHZ-MUUNZHRXSA-N	487.556	2.674	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	102494932	RNVPLSOQLGPWDT-HFEWCJDKSA-N	499.564	2.809	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	102502002	DGTNMSNVDNLVDS-ASBZNUFUSA-N	484.509	2.700	30	40	JFEB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)c(Cl)c1	222836218	PBHDLWHACMMJNY-UHFFFAOYSA-N	463.943	2.837	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408804759	HHLZTOJDWAJGAU-PZHBDVNGSA-N	477.517	2.840	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1	9123750	FVRXWBDMDOTFNF-NHFXJNLRSA-N	486.366	2.988	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222244	CHNVIGSTBJGLSV-XAYXJRQQSA-N	486.488	2.824	30	40	JFEB	
O=C(O)COc1ccccc1[C@@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2[nH]c(=O)[nH]c(=O)c21	18200575	NOASNDMUNGGIHE-ADLMAVQZSA-N	465.487	2.546	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20218902	WBGGXSFEZDUWQY-PRSVDJLGSA-N	482.533	2.997	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	102702343	PBUGAHLXHNJMHT-AQJJMAKXSA-N	462.549	2.628	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	102862351	GXMFIJYAZCAJAL-BUANBSPESA-N	490.560	2.714	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OC	104353031	DQZFBJWEAGQZTQ-BLGMEHLJSA-N	466.275	2.840	30	40	JFEB	
C=C(C)CN(CC)C(=O)C1CCN(C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1	199426733	MPPSSCQKVNOTOD-HSZRJFAPSA-N	494.548	2.844	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1	2693482	WZIYQHBUMKNYAS-RNHBDSLOSA-N	474.538	2.890	30	40	JFEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3ccccc3nc21	9223019	CEOSTRLVCNBRCF-XAYXJRQQSA-N	486.488	2.985	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13619183	DLAAMHBVVQVIIC-HXUWFJFHSA-N	499.589	2.847	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccc(F)cc1	13685504	MDUXRWQNOFAZNQ-FQEVSTJZSA-N	453.470	2.801	30	40	JFEB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)COc1ccc(C#N)cc1	15223337	OSWJNDIJMFHWII-UHFFFAOYSA-N	483.521	2.753	30	40	JFEB	
Cc1ccccc1C(=O)/C(C#N)=c1\s/c(=C/c2cnn(C)c2)c(=O)n1-c1ccc(F)cc1F	96940689	YDFCVJOFFPPCKX-QWGAPSSISA-N	462.481	2.605	30	40	JFEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C1\SC(=N)N=C1c1ccccc1	103429608	LUTLCIPNLHVVFP-WMVKCMQSSA-N	459.553	2.612	30	40	JFEB	
CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253534194	KQBCIGPPRFLKLS-BDNCSKKNSA-N	478.670	2.985	30	40	JFEB	biogenic,in-vitro
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	8809344	JEUIMRUKUZDQPV-BRJLIKDPSA-N	467.873	2.869	30	40	JFEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1	9671244	AZWALPQKSSFJLJ-UHFFFAOYSA-N	463.563	2.820	30	40	JFEB	
Cc1cc(Br)ccc1NC(=O)C/N=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C	12976489	GDZQBJJEISVVBH-BCUFPXHISA-N	467.389	2.988	30	40	JFEB	
CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)N1C(=O)c2ccccc2C1=O	13149493	FUEXRQCPQPBOKQ-LJQANCHMSA-N	464.434	2.659	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)cc1	17207351	NMSURMJGTXUVRE-OAQYLSRUSA-N	488.562	2.560	30	40	JFEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)N/C(=C\c1ccc(Br)cc1)C2=O	103431355	PJNWEUNTTDFMJP-BOPFTXTBSA-N	496.317	2.643	30	40	JFEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1cccc(I)c1	408537869	XVXQZTMMHKSJAG-AZHAFVHUSA-N	451.264	2.877	30	40	JFEB	
C=CCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	409115115	ILOBQZDRALIXDO-UHFFFAOYSA-N	456.305	2.789	30	40	JFEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	409305030	LKBKZVMSMJCXNR-UHFFFAOYSA-N	472.343	2.534	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(OC)cc2)cc1	32508321	DUTUGOXBEHPZHU-SBONIWPVSA-N	460.577	2.544	30	40	JFEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN([C@@H]4OC(=O)c5ccccc54)CC3)C(=O)C2)cc1	100429852	ZQQMDYZQAUEONW-MQBBKVSDSA-N	489.572	2.671	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102704757	QNRXLALIYWHDRK-AYWGPLOBSA-N	482.508	2.741	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)c1	9441129	CVRHRTTYWLKWIH-OAHLLOKOSA-N	453.536	2.744	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)n(Cc2ccccc2)c1C	9603289	KOFVXNDINXMBNQ-SFHVURJKSA-N	498.634	2.786	30	40	JFEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	12273795	GZCPJSSMQZPMDX-MPFILJMLSA-N	498.520	2.958	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	102505802	JGOLXXNHDBVHEL-ASBZNUFUSA-N	484.509	2.700	30	40	JFEB	
Cc1cc(C)nc(/N=C(/NC(=O)CN2C(=O)c3ccccc3C2=O)Nc2ccc(F)cc2F)n1	2289341	WURLCQURGYNBMJ-UHFFFAOYSA-N	464.432	2.884	30	40	JFEB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](/C=N\N(C)C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	5371371	IKFPDKZTSBDVRM-JPOUEOCSSA-N	484.549	2.924	30	40	JFEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12	9034164	ZJQDPVZUDKDTEF-NRFANRHFSA-N	477.311	2.794	30	40	JFEB	
N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCC2	14269607	HUBJFQHNRIALFL-UHFFFAOYSA-N	457.537	2.980	30	40	JFEB	
CN(C)c1nc(N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc(Nc2ccc(F)cc2)n1	32123428	OHLQFFNLHDPPSX-UKWGHVSLSA-N	457.382	2.788	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1OC	32501596	SOBZCSLDYIVXLZ-HGMSKCIOSA-N	492.594	2.725	30	40	JFEB	
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(C/C(O)=N/c2cccc(F)c2)CC1	58170313	BCAXKYBIHKIUPS-UHFFFAOYSA-N	474.558	2.656	30	40	JFEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@@H](O)C[C@@]21C	263589698	PLVGDQKUTWULDB-YAEUCMPZSA-N	495.410	2.892	30	40	JFEB	
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCC(N)=O	408928829	LGWKACNRBGOMTF-SXVBQMOPSA-N	482.562	2.630	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccco3)CC2)cc1	12751014	ROXOFKREXIZIFC-UHFFFAOYSA-N	478.574	2.687	30	40	JFEB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13564884	IWCXRSFXFKSHCM-JOCHJYFZSA-N	455.509	2.681	30	40	JFEB	
C=CCn1c(S)nc2cc(C(=O)N[C@H](CN3CCOCC3)c3ccc(C)cc3)ccc2c1=O	32905053	QDKVJGDSRLUKPC-JOCHJYFZSA-N	464.591	2.983	30	40	JFEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409248850	RRGTYPGJPZYEMT-GZTJUZNOSA-N	469.881	2.901	30	40	JFEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccccc1F	409407655	NIJJGUKIEHUBIT-YKTUVVHCSA-N	478.436	2.892	30	40	JFEB	
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803856	GBLUKCAQANEAEG-DORSJAEJSA-N	453.447	2.565	30	40	JFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1	6242488	MVIVSSRJEHMYDN-VANJFMAXSA-N	478.526	2.570	30	40	JFEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309670	BKXWTSNVPCYDNU-BFXUUKRPSA-N	470.878	2.825	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](C3CCCCC3)N(C)C)nnc12	32927963	HOOWUBBZQCWRNJ-FQEVSTJZSA-N	468.627	2.949	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1C	102540504	CIOQVMCBWIUWND-COUQNMRISA-N	495.576	2.952	30	40	JFEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(I)cc2)C1=O	408530697	FPVMIFBJQCROEZ-ZDUSSCGKSA-N	463.231	2.901	30	40	JFEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccccc3)n(-c3ccccc3)c2=O)c1	2404462	CEDAUPOMACWFRM-QCKPYFJXSA-N	467.550	2.727	30	40	JFEB	
COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	8872681	LGXIRRMUPSJBKU-HYARGMPZSA-N	450.459	2.815	30	40	JFEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1	11345085	ADHKUTUKEVFQRA-PMDBQALLSA-N	473.404	2.831	30	40	JFEB	
COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	14250316	YXNYJJNWVAXSMQ-MRXNPFEDSA-N	476.986	2.862	30	40	JFEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)c1	20247648	WVSMGOBGJAHFKQ-VULFUBBASA-N	499.545	2.703	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c(O)c1	20309714	FWZDGGINGVSILR-OAQYLSRUSA-N	470.522	2.948	30	40	JFEB	
N#CC1(NC(=O)Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)CCCC1	23936037	DLMYKBSUOYPLMW-UHFFFAOYSA-N	483.619	2.971	30	40	JFEB	
CCCCn1c(N)c(N(CC)C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c(=O)[nH]c1=O	27869873	LPDSRZVKTVIDRY-UHFFFAOYSA-N	484.504	2.658	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32639619	HMUVNSOUVCMUKA-CZHUJUOQSA-N	480.951	2.749	30	40	JFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC	408800781	PJJFGXNOUIEVLO-XMHGGMMESA-N	462.458	2.940	30	40	JFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	8837703	HHAZKUMTEMQZCW-HXUWFJFHSA-N	463.494	2.999	30	40	JFEB	
CC1(C)Cc2c(C#N)c(SCC(=O)NCc3ccccc3)nc(N3CCNCC3)c2CO1	13681952	XGBNQCNCSQCWGQ-UHFFFAOYSA-N	451.596	2.623	30	40	JFEB	
O=C(COC(=O)CCOc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	20823002	ZUBIVIMWXLOHSL-UHFFFAOYSA-N	473.551	2.888	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147710	OSOXCMFJXLWVJX-MHZLTWQESA-N	475.545	2.912	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(OCC#N)cc3)[C@H]42)cc1	33821768	CYYRCAGFNPTTNN-JNRMQSIKSA-N	485.496	2.940	30	40	JFEB	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CCc3c(C)nn(CCC#N)c3C)C2)cc1	71853528	DGLVOMRJYPTRNC-NRFANRHFSA-N	471.627	2.872	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1OC	101312167	UYJURWCZAPVBBT-ZZLOOYEUSA-N	460.577	2.856	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102539840	ONVSXWYRLPPIED-MOBKVPTQSA-N	481.505	2.666	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c1C	102865267	PSARUJBWYHGEEL-QOJBNDRUSA-N	457.502	2.931	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1OC	13732057	LCUUWCOSEOJRRM-OAQYLSRUSA-N	458.486	2.991	30	40	JFEB	
N#CCCN(C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)c1ccc(F)cc1	23560989	IHCZZIDWCWAXOY-UHFFFAOYSA-N	480.525	2.870	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507787	FAWLKHRZHOUWQW-JFHYSVCESA-N	478.979	2.908	30	40	JFEB	
CCN(C/C(O)=N/c1ccc(Br)cc1F)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82062700	BFKLKWFNABOGNU-GFCCVEGCSA-N	450.330	2.642	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)c1OC	102541146	AWWBPJQEQFUSOF-OBVHCKHUSA-N	464.522	2.643	30	40	JFEB	
C[C@@H](O/N=C/c1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8685552	HVBWWUQWSQXHJO-LZCVXGSNSA-N	483.493	2.687	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	9339979	BLKJMXXWCUHUDW-YDJIHCHBSA-N	455.467	2.595	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c(OC)c1	13689314	RWMYLLYLLADCIF-OAQYLSRUSA-N	456.495	2.597	30	40	JFEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C	17029249	TXTONSBSBFLQPK-GDXLAJEYSA-N	488.548	2.673	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1cccs1	100918819	IYWYLTJDNYWKNM-DSGGYQJVSA-N	465.578	2.960	30	40	JFEB	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)N(C)C2=S)cc1	409132540	KJUZLWZPMHAVNY-ZHZULCJRSA-N	488.591	2.958	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)OC	409364854	NGEUNVVAIMJODX-UHFFFAOYSA-N	476.283	2.697	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1C	8817236	MBKCKJPLNMTXMK-QFIPXVFZSA-N	499.539	2.858	30	40	JFEB	
Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)ccc1F	9748276	PAEJFPWVQOUUOB-GOSISDBHSA-N	472.542	2.694	30	40	JFEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C[C@H](NS(=O)(=O)c2cccs2)c2ccccc21	11615783	DSEDBNQTBJHYRR-KRWDZBQOSA-N	460.558	2.826	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)n(Cc2ccccc2)c1C	12791252	FDPHSSMMLRWJNO-GOSISDBHSA-N	451.556	2.921	30	40	JFEB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1	14217853	YZNRRUWWIVNJLD-UHFFFAOYSA-N	488.635	2.842	30	40	JFEB	
N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc(F)cc1	35421765	CSOPXMWCOUVKCI-UHFFFAOYSA-N	470.979	2.794	30	40	JFEB	
N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	102963871	XWVKKLFPFDUMDV-JVBZFUELSA-N	480.933	2.586	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccc(OC)c1	408921380	BYCFUQNXWGIJKH-FQWPPLDYSA-N	489.553	2.709	30	40	JFEB	
COc1cc(/C=C2/Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)cc(OC)c1OC	8876743	ZLRLAEHNABHLQB-IFQVXRHPSA-N	483.473	2.783	30	40	JFEB	biogenic
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	12620430	XWVKKLFPFDUMDV-KELYRIONSA-N	480.933	2.586	30	40	JFEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@H]45)[C@H]3C2=O)cc1	33821781	PNHQYAARBFXBNH-PHVPAECOSA-N	471.469	2.689	30	40	JFEB	
CCOC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408749673	ILMCXCLOXXFWFQ-UWVJOHFNSA-N	470.223	2.982	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1831016	SALYVXQKGWHUHR-FQWPPLDYSA-N	474.538	2.890	30	40	JFEB	
COc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1OC	9850560	GZOTVKHXYVRMSK-BUVRLJJBSA-N	472.567	2.794	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nnc1[C@H]1COc2ccccc2O1	12770370	QMQGICBGYVXHIO-LJQANCHMSA-N	472.567	2.870	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCN3c4ccccc4C[C@H]3C)nnc12	32933118	DXLVOWYOXKXISD-QGZVFWFLSA-N	474.590	2.890	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	35877308	MHDCRPPPCYERIO-RHZWSATBSA-N	473.522	2.889	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1	102495880	WEPUMIZDVAJQHH-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1OC	102514728	GCACQVWGRQZMHS-HOGKFDNTSA-N	482.533	2.848	30	40	JFEB	
C[C@]12C=C/C(=N\OCC(=O)N3C[C@@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118918950	AKYJOMTULZVOCZ-VKYUQSNFSA-N	486.609	2.895	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1C	408940226	BTADOHHMYOFDGW-UKQVIMOZSA-N	482.537	2.516	30	40	JFEB	
CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)N1CCOCC1	409016626	VDIWSLBPBDNPCR-MZJWZYIUSA-N	496.589	2.855	30	40	JFEB	
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)cc1	3841739	KTCRNDIUCVEOBD-MTQWCTHYSA-N	454.508	2.637	30	40	JFEB	biogenic,in-vitro
CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)N1C(=O)c2ccccc2C1=O	13149492	FUEXRQCPQPBOKQ-IBGZPJMESA-N	464.434	2.659	30	40	JFEB	
CN1/C(=C\C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)(C)c2ccccc21	13307659	QTGGBCMXMBCTOA-KQWNVCNZSA-N	484.574	2.745	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)N3CCCC3)CC2)cc1	14245170	FWXUKWNRCBGMIL-XMMPIXPASA-N	466.607	2.912	30	40	JFEB	
O=C(c1ccccc1)N1CCN(C/C(O)=N/c2cccc(S(=O)(=O)N3CCCC3)c2)CC1	58170539	MAMFIODKUNNHPJ-UHFFFAOYSA-N	456.568	2.517	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102734834	GUNOCRJDOAKPOX-SBXHHDGASA-N	478.545	2.910	30	40	JFEB	
CCN1C(=O)[C@H](CNc2cccc(CCN3CCCC3)c2)S[C@H]1[C@@H](C#N)C(=O)NCC(F)(F)F	205769879	WFZRONKPJVZNAO-IPJJNNNSSA-N	497.587	2.845	30	40	JFEB	
O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C1=NNc1cccc2ccccc12	575131262	VBSBPLCGMNCQCX-UHFFFAOYSA-N	458.473	2.745	30	40	JFEB	
CC(=O)C1=C(O)C(=O)N(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)[C@@H]1c1ccccc1	717381	WFMFHGCYWNDEIO-FGZHOGPDSA-N	460.486	2.956	30	40	JFEB	
O=C1C(Br)=CC(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C1Br	3123217	FQJIALFPCHFZAK-UHFFFAOYSA-N	450.064	2.865	30	40	JFEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2cc(S(N)(=O)=O)ccc21	9199666	ICPDUKKNAUKEMS-UHFFFAOYSA-N	461.594	2.856	30	40	JFEB	
COC(=O)c1ccc(/C=N/OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	9539861	LZCPVKNQYWZXFO-YZSQISJMSA-N	495.557	2.510	30	40	JFEB	
Oc1c(Br)cc(Cl)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	16383220	CKEVVKVAIZZHOM-SRZZPIQSSA-N	482.770	2.876	30	40	JFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)c1	25454102	BJQMMSJCTURJKF-UHFFFAOYSA-N	453.520	2.617	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1OC	32502887	MXRRYTXLADCBKS-FCKOFNPBSA-N	464.540	2.687	30	40	JFEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(-n2ccnc2)cc1	35419616	XIBAOWGBPUNURV-XQNSMLJCSA-N	470.511	2.638	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102518525	SPWOURGDNUQAPU-JBCNATCCSA-N	451.479	2.739	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1	102862967	KFPPUJJJVHNZNM-YDJIHCHBSA-N	470.434	2.899	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409405525	HNACYYIQKNEIKZ-UKTVDESPSA-N	461.858	2.720	30	40	JFEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1	2323149	JLDWXEPJVARNBB-ODLFYWEKSA-N	451.504	2.956	30	40	JFEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1	13002984	FPJHVJVGIVQWGE-SIBVEZHUSA-N	466.534	2.956	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1	18228678	LLNQAVVFXKRRCO-NKWDDMGQSA-N	461.565	2.741	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	35880453	XZSIBNOTUHHFOF-BAXPTACRSA-N	488.493	2.874	30	40	JFEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1CC(=O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O	253503977	BDTDXIPXZDVGOC-NGYCIWCPSA-N	474.550	2.960	30	40	JFEB	biogenic,in-vitro
N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@@H]2CCC[C@@H](CCOc4ccccc4C(=O)N3)O2)cc1	514287510	HLHQUGDEYNKAIA-LCXINAFSSA-N	488.588	2.768	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	2489167	LLPCACGPMKKBSX-HHHXNRCGSA-N	475.545	2.912	30	40	JFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1	14196537	YEVTZRRBIMJRCV-UHFFFAOYSA-N	496.998	2.504	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	20101931	OYKLSLXIBPXITK-QFIPXVFZSA-N	452.507	2.701	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1	12686084	UHXOEQREQGTUEX-UHFFFAOYSA-N	498.568	2.953	30	40	JFEB	
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1)c1ccccc1	13811302	UMPZRPZLPPEAPR-ANAFVWAISA-N	452.539	2.674	30	40	JFEB	
CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N	15838497	VSUSQDGKGDLWBA-UHFFFAOYSA-N	451.552	2.934	30	40	JFEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCCN5CCOCC5)c4ncn3n2)cc1	20573201	LSDWKGQYJXVOHX-JFLMPSFJSA-N	477.569	2.977	30	40	JFEB	
COc1ccc(/C=N\N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1	59353007	CBAZJKOOZKPJBR-WGARJPEWSA-N	478.940	2.851	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102564262	PBZPRZZJFDQHAV-GHNGSUTGSA-N	491.294	2.788	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	102927769	TZXZYQUQZOAJRC-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)OC	108136354	GHBKNDDUBGDJFU-WQRHYEAKSA-N	498.488	2.838	30	40	JFEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1	12421006	XOUIMSOTCWVUBR-UHFFFAOYSA-N	451.552	2.786	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1	33939964	HHMWXHFPVQMVCO-YHRGRJCOSA-N	477.605	2.724	30	40	JFEB	
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)N(CC#N)c1ccccc1	40159170	BDUIKVDGMKEQSG-UHFFFAOYSA-N	467.503	2.780	30	40	JFEB	
Fc1ccc(COc2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1	59418296	KGHHZVRHFBVXIL-WPWMEQJKSA-N	493.543	2.709	30	40	JFEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	77285850	QODVCCAEPMVWNP-YYQDXFJASA-N	450.959	2.688	30	40	JFEB	in-vitro
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(N)=O	1531326449	IRMKSWGFBFFPLA-BHGWPJFGSA-N	473.327	2.866	30	40	JFEB	
Cc1ccc2[nH]c([C@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc(=O)c2c1	3216706	LWAPDGPCMWLMPU-LJQANCHMSA-N	450.520	2.896	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1[C@@H]1COc2ccccc2O1	9256451	TZYFAAQKZXOMJX-FQEVSTJZSA-N	478.578	2.813	30	40	JFEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NCCN1C(=O)CSC1=O	9612524	YQIGGKREZRHRSC-UHFFFAOYSA-N	475.596	2.509	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193223	HAPCKRBBHIJKSW-YMGMXPECSA-N	487.556	2.837	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503798	JOHHBXOZHZEYPR-CCPSXUOJSA-N	488.031	2.852	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506452	BLVRIXUZYDTCGT-BXXOHGBZSA-N	493.529	2.832	30	40	JFEB	
CCCCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102607391	REKQZLPGULDKNB-OAWJJLAXSA-N	492.528	2.827	30	40	JFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222714683	QGHMJHRYJPEJFL-LJQANCHMSA-N	457.596	2.637	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC	250393326	FSELSQGTYBODSR-AEHUFDSPSA-N	464.609	2.532	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCC(=O)OC	408694174	DNSDUXWWGGFXIW-LDADJPATSA-N	456.495	2.770	30	40	JFEB	
COc1cc2cc(C(=O)N3C[C@H](COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC	1646895	SXQWVORVQPQIJG-CYBMUJFWSA-N	476.507	2.620	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)c(O)c1	4763362	PJNZPOURSDCNPX-UPNLOYSTSA-N	487.549	2.982	30	40	JFEB	
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1)c1ccccc1	6148137	UMPZRPZLPPEAPR-BHCZGTKCSA-N	452.539	2.674	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8834746	YEOWYFDRBROCBW-HSZRJFAPSA-N	466.534	2.923	30	40	JFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1	9008921	JGLCZBUGXXSWSQ-WOOAAIBNSA-N	472.339	2.598	30	40	JFEB	
O=C(O)c1cccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1	100739206	VMARSASERWQPIB-GFMRDNFCSA-N	496.522	2.622	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(C(=O)OCC)ccc21	100875113	MYZIYZSSNDRWCV-IZHYLOQSSA-N	461.499	2.907	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311893	KLOXHDGYLYLAHP-KCGNGEHDSA-N	451.353	2.850	30	40	JFEB	
Cc1nc(Nc2nc(C(=O)N(C)C3CCOCC3)cs2)cc(C2CCN(CC#N)CC2)n1	585294693	UCQSNTHGTDKJJR-UHFFFAOYSA-N	455.588	2.939	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	9353821	OYZRBYVFURRCTC-HOGKFDNTSA-N	452.507	2.840	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	12558771	KPGYSSXQSPMHQX-WYMPLXKRSA-N	497.353	2.699	30	40	JFEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1	12660777	QFWFBBDXNDMEKB-UHFFFAOYSA-N	458.359	2.721	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635331	GIRYVIYAQPIGKW-HKKHXYRBSA-N	491.994	2.995	30	40	JFEB	
Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101312184	CTNUHVKTEKOSGN-PKNAGCDMSA-N	453.586	2.511	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317483	WOBSIRWKUDNDAN-WEIAAZMQSA-N	474.560	2.732	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OC	222363704	GXBWPKLPHIEJHL-ZPBDGXNYSA-N	478.286	2.695	30	40	JFEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	3251769	MFNSFMXZBRWVFY-UHFFFAOYSA-N	493.497	2.926	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	8987577	ZTYCJMGHETUPEQ-MOBKVPTQSA-N	470.522	2.704	30	40	JFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C#N)C1	9128162	OTCOMHUVTMMZPS-ZAMGYDSWSA-N	450.520	2.913	30	40	JFEB	
CCn1c(SCC(=O)/N=C2/NCCS2)nnc1[C@@H](C)NC(=O)c1ccccc1Br	9304174	VJLSESHKAODNBR-LLVKDONJSA-N	497.444	2.863	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	101299884	RDHOJVPMNXJAEE-SFEJASTKSA-N	459.593	2.605	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	102540138	BPTIFTFNBWTFCS-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1	104390247	ZXYDQQBNAJVTFQ-VAMGGRTRSA-N	456.538	2.544	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(O)=Nc2ccc([N+](=O)[O-])cc21	9415291	JMLHDUGJADRNIC-UHFFFAOYSA-N	462.444	2.951	30	40	JFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12523170	QKJVMTGHBOUEGP-LJQANCHMSA-N	498.605	2.975	30	40	JFEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc1OC	31936794	TVYKLSXWOVFIGU-NHKAQBEXSA-N	499.527	2.767	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	34881579	AOIYIOVQXBVVHO-XDCJIHQESA-N	487.549	2.984	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100918775	DRYLCWJCXFSKRV-MLSMKVKPSA-N	459.549	2.899	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC	102009907	KYMNZRWWPFSTSK-JEWAVWJGSA-N	487.549	2.897	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	408986221	OTNIXYQRRLBYFI-RNHBDSLOSA-N	489.553	2.709	30	40	JFEB	
C=CCN(C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc(-c2ccc(Cl)cc2)cs1	32841528	JGMWMYVWSXPBSN-UHFFFAOYSA-N	484.969	2.820	30	40	JFEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	33903539	WJOHZNCJWYWUJD-TWVWATQVSA-N	494.531	2.938	30	40	JFEB	biogenic
O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392801	HZRLVZFNZVAVBX-UHFFFAOYSA-N	462.915	2.747	30	40	JFEB	
N#Cc1cc(S(=O)(=O)NCCN(C2CC2)S(=O)(=O)c2ccc(Cl)c(C#N)c2)ccc1Cl	62621111	MZDISRSMWCGNGN-UHFFFAOYSA-N	499.401	2.868	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	102502364	BITBEIZVZHNXCR-SBXHHDGASA-N	496.560	2.775	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102868888	OLHZGLYTHKUTMQ-GHNGSUTGSA-N	491.294	2.788	30	40	JFEB	
CCOC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409356219	FSRQAGGVNOVOJX-UHFFFAOYSA-N	476.283	2.697	30	40	JFEB	
N#Cc1cccc(NC(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)CC2)c1	1355303	DFGXCYMLFBZWOL-UHFFFAOYSA-N	472.484	2.985	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9237868	BRSJHMVOYNCGMB-MVWSYIQLSA-N	495.804	2.959	30	40	JFEB	
O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12560628	UBCJADRUWBOYOE-UHFFFAOYSA-N	488.612	2.970	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32634652	GZOASRXRYVKAAV-LQOJKIOOSA-N	493.529	2.832	30	40	JFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639562	FTMPUZRQXHHKHC-LTUGMUNRSA-N	464.350	2.693	30	40	JFEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC	33402412	IRWBYVDVNBTPRD-UDWIEESQSA-N	451.504	2.956	30	40	JFEB	
N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(F)cc1	34763140	IGSZUFHOIRRGMR-NXLXSZEBSA-N	485.487	2.765	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1	100894576	LLNQAVVFXKRRCO-MLSMKVKPSA-N	461.565	2.741	30	40	JFEB	
O=C(NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	206896837	PGMBMJCWSOQENR-HXUWFJFHSA-N	497.504	2.595	30	40	JFEB	
CCOC(=O)c1sc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)c(C(=O)OCC)c1C	409412293	GKJVMTVKWLGZMM-UHFFFAOYSA-N	475.523	2.537	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1	4042267	KXDPRRUQPKKLGD-IBGZPJMESA-N	457.552	2.679	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1OC	4042436	FOCVWFVQPHKGNH-IBGZPJMESA-N	487.578	2.688	30	40	JFEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)OCO3)C1	8817275	WDCOVTZGGYQYCJ-RMKNXTFCSA-N	469.470	2.904	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nc2cc(Cl)ccc2c1=O	9085680	UHTKPKBEUFOYMO-QHCPKHFHSA-N	497.964	2.826	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nccs1	10041101	HJZQOKZEOLEBAU-UHFFFAOYSA-N	474.568	2.599	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12555207	CVXBDSMQEQEOAS-UDWIEESQSA-N	499.343	2.833	30	40	JFEB	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)C(O)=NC1=S	16195372	VYOGJXRLLACMQO-YHYXMXQVSA-N	455.286	2.574	30	40	JFEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)CC1	35336471	RUALKWNLKODISE-SFHVURJKSA-N	485.591	2.598	30	40	JFEB	
COc1ccc(/C=N/N2C(=O)[C@H](CC(=O)O)S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	6142259	FYDMGUIMRPKKNA-UWULMWBHSA-N	493.545	2.933	30	40	JFEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9240309	PEBQHWDLNVYKOL-HOGKFDNTSA-N	452.507	2.988	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1OC	13688475	LKIPUAWKDNRRFT-FQEVSTJZSA-N	454.527	2.641	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20219575	URBQFHVHPVYTQJ-HXUWFJFHSA-N	455.511	2.637	30	40	JFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	33734417	CNDJODCFGSDQDQ-OACQNMCBSA-N	473.522	2.976	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314834	WQCANZBHAPGNCV-IFLRXUOCSA-N	471.576	2.650	30	40	JFEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354637	AOWUCDFIBYBBHS-LLVKDONJSA-N	476.283	2.696	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)c2ccccc21	9557189	AOYNILLJBOWTMG-VWLOTQADSA-N	450.491	2.749	30	40	JFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	12523373	BKAAPZMCLFNADX-IBGZPJMESA-N	498.605	2.975	30	40	JFEB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(=O)n(-c2ccccc2)n1C	12982200	SHDJKLBHWHHJMR-MRXNPFEDSA-N	461.478	2.521	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192903	LYUQAXBKQUETBN-RUZDIDTESA-N	451.498	2.795	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508219	KEXVPXUMPIGPGI-XJGHBGDUSA-N	464.952	2.913	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639195	AXIYJOXCFNDCQQ-KJSDEICGSA-N	491.994	2.995	30	40	JFEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1	49574687	SOOCPCIVPIFGBB-JOCHJYFZSA-N	470.570	2.635	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1C	8835159	KGCKCTVMSLLOJR-HXUWFJFHSA-N	487.578	2.780	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1	9529990	WLYNVVFQCBGQRV-PMACEKPBSA-N	459.593	2.547	30	40	JFEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3cc(C)no3)CC2)c(C(=O)OCC)c1C	22252461	UEIKSOOMRTVINE-UHFFFAOYSA-N	490.582	2.629	30	40	JFEB	
N#CCCn1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc21	36451079	FRNDWJZRHVBCGK-UHFFFAOYSA-N	494.573	2.515	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1OC	102743488	NQIUNVZZKVRERN-JBCNATCCSA-N	458.486	2.835	30	40	JFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O	409090252	LQJWBZPNTYTZDD-JYRVWZFOSA-N	484.324	2.870	30	40	JFEB	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803622	RSRXHZQLQQKJCG-UOEVCUDDSA-N	455.463	2.550	30	40	JFEB	
C=CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Br)cc1	9545959	XAXLPEJELGAITO-HNNXBMFYSA-N	485.429	2.631	30	40	JFEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)n(Cc2ccco2)c1C	10021668	LNZXFCQKCXLTHV-UHFFFAOYSA-N	459.462	2.510	30	40	JFEB	
CN(C(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C1(C#N)CCCCC1	23423905	JDDBZFJYSVFWPY-UHFFFAOYSA-N	452.294	2.817	30	40	JFEB	
C[C@@H]1CN(Cc2csc(/N=C(\O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)n2)C[C@@H](C)O1	25060112	ANEGBTXVVJNVPR-CHWSQXEVSA-N	461.500	2.674	30	40	JFEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc(Br)c1O	96299574	KDRRPXZCECEJPS-CYBMUJFWSA-N	462.300	2.741	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)c(OC)c1	102736114	KCLDTBLEYDEIMO-MRJHHRETSA-N	458.486	2.835	30	40	JFEB	
COc1ccccc1OCC(=O)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	103027012	QGTLUFKYZVMETP-JUUUUTHISA-N	463.581	2.976	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC	408692323	JUVZSNRTVZFCPU-NTEUORMPSA-N	494.285	2.716	30	40	JFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1	408721257	NREASNGTUBWRPF-QRVIBDJDSA-N	470.453	2.749	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)c1	11913839	GYZULWFSAKSPFS-QRWLVFNGSA-N	459.495	2.990	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(OC)c1	13689238	XCGLPEIHSMNBIC-FQEVSTJZSA-N	458.536	2.676	30	40	JFEB	
CCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	98050631	RVOHFQLIULTWCK-UDIRQSBCSA-N	487.590	2.800	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102719921	GJFYFABKMIHKQH-YDJIHCHBSA-N	457.479	2.789	30	40	JFEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253534132	ZPIRFHWAOIDNJC-RIPAYKDSSA-N	486.609	2.636	30	40	JFEB	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	4767013	FMUVUXYZCIMLHG-MJWYBRSISA-N	472.494	2.706	30	40	JFEB	
CSc1nc2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c(C)n2n1	14633255	IXPAFFXKLQCCLB-UHFFFAOYSA-N	487.611	2.505	30	40	JFEB	
CN(C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1)c1ccccc1C(=O)NCc1ccco1	23257292	LXYJLTDZOSCZPV-UHFFFAOYSA-N	471.561	2.862	30	40	JFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313693	UCHVAZXQNTWNDG-ZBMNEDONSA-N	476.576	2.557	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	102925549	NVAPZYYRSQLGRM-HOGKFDNTSA-N	481.505	2.747	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)o1	102930758	QOARPYGXCAANJH-OBVHCKHUSA-N	464.522	2.606	30	40	JFEB	
CCCCCCCCCCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O	104133594	GCBRRUXBXXTQHR-KRWDZBQOSA-N	464.668	2.643	30	40	JFEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1	409038715	FIZVHSAEPLPJLF-MNJKBJKMSA-N	459.527	2.701	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	8744004	GXXXDWCTGCZZTH-HOGKFDNTSA-N	485.606	2.619	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	8835839	KISGJAAZTOGPML-NRFANRHFSA-N	450.495	2.536	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1	9271283	UKQUIOAWCRPPSC-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	36638764	XYGFPMSTMABXKC-PAQRIORXSA-N	478.377	2.939	30	40	JFEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9884141	GCUQSDUYOHDUIZ-UHFFFAOYSA-N	492.579	2.589	30	40	JFEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2OC(F)F)c(S(=O)(=O)N2CCOCC2)c1	12531594	PODKEOJRCKTBHP-CIAFOILYSA-N	456.427	2.663	30	40	JFEB	
C=CCn1c(SCC(=O)N(CCC)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1OC	13013497	KCBNWRUBPBIPTK-INIZCTEOSA-N	464.613	2.658	30	40	JFEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3ncn[nH]3)Nc3nc(C)cc(C)n3)c2c1	18063609	LNVFLPCTMDJMBU-UHFFFAOYSA-N	479.570	2.621	30	40	JFEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)CCCC(=O)O)cc2)c(OC)c1	22572211	WTSNECHFAJNDAB-UCQKPKSFSA-N	463.512	2.600	30	40	JFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313091	UJZWLTRXLQZGNH-ZKACAFABSA-N	467.613	2.820	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O	409346482	OLULZNZPGJQOFR-UHFFFAOYSA-N	462.256	2.609	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC1=S	8834856	KMGDXABTARICIN-SSZFMOIBSA-N	452.565	2.780	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9353225	DXQQXHGWJOBOOY-XAYXJRQQSA-N	486.488	2.824	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(C[C@@H]2CCCO2)c1C	9912426	OEEXCUSUHAGHRB-KRWDZBQOSA-N	453.528	2.568	30	40	JFEB	
CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21	11990405	WYPSDVOWVBSKCO-HNENSFHCSA-N	466.406	2.945	30	40	JFEB	
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1	12549390	AMJDJBYUGMGGNJ-UHFFFAOYSA-N	469.441	2.773	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	102859139	NHSALAGZYPZRDI-QOJBNDRUSA-N	457.502	2.931	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1O	222284629	AIRTUDLJZBLOBJ-WLTMADMPSA-N	466.275	2.927	30	40	JFEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	408809916	SSEZBZNHAITGAF-FQWPPLDYSA-N	476.529	2.949	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1O	1529453768	LPNCQZUTYWNPOD-NNWUJNNLSA-N	478.286	2.783	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	1819484	AWUZQZARCPNVDK-YMFQVDJJSA-N	450.516	2.874	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8738599	ZXOPNWMDEMHHIJ-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9301913	OIRFRZURJKFBJT-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O	13109354	VKBKDQKOYOWLTJ-MUUNZHRXSA-N	481.556	2.823	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC	32507338	PXZTYNAQGUSLEH-LBINKXCOSA-N	478.567	2.683	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	102369129	FNFWSNUIHCKNNI-MOBKVPTQSA-N	451.523	2.623	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	102502356	BITBEIZVZHNXCR-NXLSWJSLSA-N	496.560	2.775	30	40	JFEB	
COc1ccccc1C/N=C\[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408531877	HKFCOYHGXKJCBI-SYZMQFJCSA-N	477.258	2.770	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1OC	9041244	QVMBINUZCHBDCU-HXUWFJFHSA-N	458.536	2.676	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)c1OC	102508094	AFPKBMRDGYCEBS-OBVHCKHUSA-N	478.549	2.952	30	40	JFEB	
O=C(O)COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409354489	GLDHYQVAMOKNIZ-UHFFFAOYSA-N	452.648	2.864	30	40	JFEB	
CC(C)N1CCN(C(=O)c2csc(Nc3nccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1	585293771	LZUPQXHNXCBJAL-KRWDZBQOSA-N	454.604	2.546	30	40	JFEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cccc(Cl)c2)cc1	1655566	GIXCSRKJATXTCF-RCCKNPSSSA-N	474.988	2.849	30	40	JFEB	
COC(=O)c1ccc(N2NC(=O)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1	16249445	CBPUABCSRULSDF-GZTJUZNOSA-N	467.441	2.621	30	40	JFEB	
CC(C)OC(=O)c1cc(Br)ccc1-c1ccc(/C=N/N=C(\N)c2nonc2N)o1	39369677	LXKLIPZAPXIPCN-GZIVZEMBSA-N	461.276	2.979	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1OC	101312541	LLRXCGYQJGOUTJ-XXDZYSKCSA-N	460.577	2.856	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9123760	VWOJJEGSMUYIKW-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24147366	BXRUYEBOSQTWJT-VWLOTQADSA-N	451.498	2.876	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1OC	32501595	SOBZCSLDYIVXLZ-KJUJXBPXSA-N	492.594	2.725	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	35913022	BBODAHSOYNAGOG-CCMJGWDWSA-N	451.475	2.969	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)o1	102505470	PDJVRINOHXEBJA-HFEWCJDKSA-N	464.522	2.688	30	40	JFEB	
O=C1N[C@@H]2[C@H](CCCCC(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)SC[C@@H]2N1	616567896	UPACBXCBELORMY-QXEWZRGKSA-N	484.390	2.632	30	40	JFEB	
COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1	12649066	RVRANMLNUNOBNR-UHFFFAOYSA-N	471.535	2.818	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	18066729	RHHZSJGURQLGEE-LJQANCHMSA-N	457.552	2.679	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314840	WQCANZBHAPGNCV-QWCNIOESSA-N	471.576	2.650	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409408229	WZLDHGZFKUCRHP-PEMVHADBSA-N	491.338	2.929	30	40	JFEB	
COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)cc1	9336563	CDOWZHPAGRSIEO-UHFFFAOYSA-N	487.516	2.508	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)nnc1-c1cccnc1	12363687	YQTLTYSKRGKCOO-UHFFFAOYSA-N	464.551	2.729	30	40	JFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)n1	102749086	GWYMJQCHYVAREB-SELCWUDQSA-N	459.344	2.839	30	40	JFEB	
Cc1nc(Nc2nc(C(=O)N3CCN(C(C)C)CC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585292750	ACSNVCXGOYRTRL-SFHVURJKSA-N	468.631	2.854	30	40	JFEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(S(N)(=O)=O)cc4)C3=O)n2)cc1	9246224	VSSIYBSRGXJQIT-MOHJPFBDSA-N	470.536	2.657	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	13689069	KFJXIKHFDAMUHE-NRFANRHFSA-N	455.486	2.530	30	40	JFEB	
CCN(CC)CCOc1ccccc1CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	32933069	CIHTURZGQBIHSA-UHFFFAOYSA-N	458.584	2.529	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)cc1	20309147	KATJJXYFCGMLET-LJQANCHMSA-N	458.898	2.972	30	40	JFEB	
CC(/C=N/N=C1/S[C@H](CC(=O)NCC(=O)O)C(=O)N1Cc1ccco1)=C\c1ccccc1	27642149	DLZGYZUAZLZQDD-SHORKESNSA-N	454.508	2.760	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/C=C/c1ccccc1	408943715	GAGUTGZMZQZUKI-ZTHNPYSSSA-N	494.548	2.872	30	40	JFEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)o1	409134836	OILJKNXJWVSZAO-YVLHZVERSA-N	462.578	2.751	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	409300361	WDCUMQZXUXBHHV-UHFFFAOYSA-N	473.327	2.866	30	40	JFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NN=C1CCN(Cc2ccccc2)CC1	9579939	SSVFEKWRNMKPOJ-UHFFFAOYSA-N	473.555	2.680	30	40	JFEB	
CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C#N)C1	10186838	YUNPDSPIGVJYEB-UHFFFAOYSA-N	478.621	2.625	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1	17070178	NGZLTJDBQCFZDL-UHFFFAOYSA-N	452.458	2.793	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	34837308	BCKIKVICYVXHLV-UHFFFAOYSA-N	465.535	2.912	30	40	JFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)cc1	96306602	LWOCUSUIPHZCSZ-DHRITJCHSA-N	466.929	2.980	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)cc1OC	102931965	JSTZPXNEODWWLO-IAMBOQNYSA-N	464.522	2.643	30	40	JFEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)O	409021887	DGTFAIUCHWNZSN-YBFXNURJSA-N	479.489	2.727	30	40	JFEB	
CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1OCC(N)=O	409216069	DRTVRMGPDYVYDE-YUMHPJSZSA-N	490.568	2.736	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9344953	HHGHGPBGURFSQB-BYNJWEBRSA-N	487.516	2.706	30	40	JFEB	
C=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccc(Cl)s1	9593134	PDSIYLRRMUAFIP-UHFFFAOYSA-N	454.017	2.923	30	40	JFEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	102170169	PHDAWRSRBHRFOO-AYWGPLOBSA-N	465.550	2.870	30	40	JFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222887631	OBDAWCFELDNDSK-SFHVURJKSA-N	487.597	2.919	30	40	JFEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])Nc1ccccc1F	409404175	CRIPIAYHLBERGR-MFRYECHYSA-N	478.436	2.892	30	40	JFEB	
N#Cc1cccc(-c2nnc(N3CC[C@@H](C(N)=O)C3)n2Cc2ccc(OCC(F)(F)F)nc2)c1	1521069819	UDUJQWWOBRXKRK-QGZVFWFLSA-N	471.443	2.513	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	1819482	AWUZQZARCPNVDK-UBXANZILSA-N	450.516	2.874	30	40	JFEB	
COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354638	AOWUCDFIBYBBHS-NSHDSACASA-N	476.283	2.696	30	40	JFEB	
O=[N+]([O-])c1ccc(O)c(/C=N\N=c2\[nH][nH]/c(=N/N=C\c3cc([N+](=O)[O-])ccc3O)c3ccccc23)c1	4946390	HUPSBNQMFPIADK-CBSQCECLSA-N	488.420	2.593	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	9237221	CNKIERHQWVSDPC-XXCOKPDCSA-N	451.353	2.850	30	40	JFEB	
Cc1noc(C)c1CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9245069	DZRTYRAATGRPAN-UHFFFAOYSA-N	497.602	2.997	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	9301899	GLALVWCPLSZQOS-QFIPXVFZSA-N	499.564	2.965	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)c1OC	9333792	YQDZTHKIURPTGP-OAQYLSRUSA-N	464.522	2.800	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2Cc2cccs2)n(C[C@@H]2CCCO2)c1C	21738260	UTRGTYGAQPLANV-HNNXBMFYSA-N	457.585	2.983	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1O	35388840	AIRTUDLJZBLOBJ-XBCPNKJWSA-N	466.275	2.927	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1	38855814	MSYSSTGMTGLHJR-IBGZPJMESA-N	463.943	2.812	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1OC	101300234	ADIVBDHCOBZHBD-LCQAGCGISA-N	489.619	2.614	30	40	JFEB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	9223515	VJACFVFMZWAXBO-JOCHJYFZSA-N	454.870	2.779	30	40	JFEB	
C=CCn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1	9499833	SFEXPZRVVUEJJM-FQEVSTJZSA-N	483.619	2.834	30	40	JFEB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCCC3)C2=O)cc1	9712590	GJPFBGSWJZKCKI-UHFFFAOYSA-N	476.533	2.842	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccs1	16699765	OTRIPQFZGQTFOK-YMFQVDJJSA-N	480.567	2.951	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101308974	ZVOPLZCMMKSODJ-LPDJZZSPSA-N	460.577	2.938	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1C	103596099	ZAXYJMUGFDYMOA-OBVHCKHUSA-N	469.538	2.800	30	40	JFEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC#N)C2=O)o1	108211139	DSQQDUUNSHTLSQ-ZROIWOOFSA-N	460.240	2.824	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCCN1CCOCC1	12421204	ZJWKLCKRVUXWKE-UHFFFAOYSA-N	459.572	2.522	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@H]1CCS(=O)(=O)C1	13163329	OZJOFQGVQMUWPN-LBPRGKRZSA-N	463.610	2.519	30	40	JFEB	
C=CCc1ccc(OC[C@H](O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)c(OC)c1	32911930	SJSMPGNFITXEEZ-QGZVFWFLSA-N	477.477	2.667	30	40	JFEB	
N#CCSCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	36760159	RNWGUSSLFIZCIA-UHFFFAOYSA-N	453.568	2.647	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102934800	KOJFXQZRHZTGPK-JBCNATCCSA-N	472.563	2.909	30	40	JFEB	
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2cccs2)c(O)c1	12490988	ZTPQBFHOFAVTBH-IJDCCNJMSA-N	458.536	2.525	30	40	JFEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21	100909595	WCGGGONVMAWBEM-FCQUAONHSA-N	473.576	2.659	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102507050	RXSWIUPXVGKECY-AYWGPLOBSA-N	484.524	2.987	30	40	JFEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O	13165269	LPIBGBUYCLSHFQ-UHFFFAOYSA-N	489.557	2.768	30	40	JFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(=O)O)cc2)cc1OC	18199107	RVTOMYCGSNEMRS-BTYIYWSLSA-N	461.478	2.991	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	20561230	DYMIYPIGNVLNED-JBZDTAIVSA-N	481.501	2.596	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33746308	XZCQZFOGFNGWNL-FQEVSTJZSA-N	497.577	2.676	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1	34702505	YLKAVLVOTIPIHN-UHFFFAOYSA-N	458.569	2.898	30	40	JFEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1	222652098	OQGKKHOOXGDABU-UHFFFAOYSA-N	463.404	2.983	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1	408815734	RXJCECUJIQEQRS-BARSGRSVSA-N	459.527	2.701	30	40	JFEB	
O=C(/C=N/OCC(=O)Nc1cccc(I)c1)Nc1ccc2c(c1)OCCO2	9452283	UUGYVTHNGMWJBU-KEBDBYFISA-N	481.246	2.642	30	40	JFEB	
COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)n2C	12139817	DWZVDEGCQRDDSG-YYDJUVGSSA-N	483.575	2.808	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1	13692769	QMBLJXLDANENHU-NRFANRHFSA-N	454.502	2.533	30	40	JFEB	
O=[N+]([O-])c1ccc(O)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(O)ccc2[N+](=O)[O-])c2ccccc12	4946472	NTRJOZTVAXZEPC-CBSQCECLSA-N	488.420	2.593	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C2C(=N\NS(=O)(=O)c3ccc(C)cc3)\[C@H]3CC[C@@H]\2C3)cc1	104187039	HRPPPVYBPHTHCE-CUMHGCSPSA-N	460.581	2.702	30	40	JFEB	
COc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OCC(=O)N1CCOCC1	409210910	HLVJGILFQWFVIF-DHRITJCHSA-N	454.552	2.604	30	40	JFEB	
CCOC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409362145	SARUPVQMGQIVIM-UHFFFAOYSA-N	491.254	2.597	30	40	JFEB	
COCCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c2c1C	1789794	JLMKDKDLDRGQFE-UHFFFAOYSA-N	472.548	2.630	30	40	JFEB	
CN(C)c1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1	8663763	KZSIHYJDOKCODA-LFVJCYFKSA-N	455.584	2.842	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1	9628309	AFFJZJBVFVHDGU-KRWDZBQOSA-N	455.536	2.838	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1O	222284576	AIRTUDLJZBLOBJ-UAIHEQBASA-N	466.275	2.927	30	40	JFEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC(=O)O	408750981	UYHMDFHMDGGDQE-FXBPXSCXSA-N	472.195	2.512	30	40	JFEB	
C#CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409403824	JDLBNPXQIUYVPA-DFEHZGFQSA-N	490.297	2.843	30	40	JFEB	
N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NC[C@H](O)CO)nc3F)c3ccccc3c2=O)cc1	1857777448	WTCNPITUIDRZKR-INIZCTEOSA-N	479.899	2.936	30	40	JFEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cc(Br)ccc1O	2149170	GMJSYKVPAIOWSY-WVZWPQFDSA-N	453.296	2.766	30	40	JFEB	biogenic
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	6499258	FVKIVRSSKARWSE-QHCPKHFHSA-N	494.544	2.782	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)cc1OC	8790349	LFMFUNZQJXVTSG-QREGZJMFSA-N	453.447	2.774	30	40	JFEB	biogenic
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1	9413444	QQVHECAMECXVMV-IBOXJLQUSA-N	461.224	2.864	30	40	JFEB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)CC2=O)cc1	34850696	BLKBIUNAPMGGEY-INIZCTEOSA-N	470.551	2.548	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	102643749	BSOZPQSAFRCMFA-ZFGYKHQWSA-N	451.475	2.865	30	40	JFEB	
COC(=O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408749850	JNHYIGXIYNTRKZ-GXHLCREISA-N	486.222	2.601	30	40	JFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1OC	408860376	ZPZSOJYCGGQVKT-VXLYETTFSA-N	456.318	2.737	30	40	JFEB	
COC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409103644	AUAQFAAIICLYKL-QGMBQPNBSA-N	456.196	2.592	30	40	JFEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c1	575421633	JHINQQYXQYKEPG-LOSJGSFVSA-N	495.626	2.705	30	40	JFEB	
CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1-c1ccccc1	9245149	GRLOLHLVNTWZIU-UHFFFAOYSA-N	467.576	2.613	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2nc(N3CCCCC3)ncc2C#N)nnc1-c1cccnc1	19796944	QECISXINQGHPDQ-UHFFFAOYSA-N	461.555	2.909	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	35877238	JZPWITJZINYWPP-RDBACFOTSA-N	459.495	2.586	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1	57270702	MVJYYNUXALRGDD-UHFFFAOYSA-N	489.601	2.797	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102858293	GGMRGUCAWXGHEB-LFVOPCPISA-N	457.552	2.522	30	40	JFEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1	409408070	OWNYNGBBZGWGAY-GKHNXXNSSA-N	478.436	2.892	30	40	JFEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	1531385141	QALLWZJNUHLOGM-LGJNPRDNSA-N	473.445	2.727	30	40	JFEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507797	VTVMPCPJTLEFKP-ZZLOOYEUSA-N	458.561	2.645	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cnn1-c1ccccc1	102495936	UWSVNRJKYPGBPX-SBXHHDGASA-N	487.560	2.720	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102886661	LGDXNJMLRPXVPL-SELCWUDQSA-N	491.294	2.788	30	40	JFEB	
CC(=O)N[C@H](CSC1=C/C(=N/S(=O)(=O)c2ccc(F)cc2C)c2ccccc2C1=O)C(=O)O	103693025	WTFWEHLNWMCLOO-IFJOVRIVSA-N	490.534	2.715	30	40	JFEB	
O=C(OCC(Cl)(Cl)Cl)N1C2[C@H]3O[C@@H]3C([C@H]3O[C@H]23)N1C(=O)OCC(Cl)(Cl)Cl	103997287	AZKBNBVMYXXEGR-MPFSFXOMSA-N	490.938	2.818	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	409316178	PIUYIVVVLXWDTO-UHFFFAOYSA-N	486.370	2.924	30	40	JFEB	
N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCCOC[C@H]4CCCO4)cs3)n2)CC1	585293190	DICWQNNLSMKBQT-GOSISDBHSA-N	470.599	2.910	30	40	JFEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O	2401574	SMTULXNLKAYGAE-OLLNYMPCSA-N	481.577	2.770	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	8996949	HCAMXSLEWOUSJK-YDJIHCHBSA-N	472.563	2.909	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2csc(-c3ccc(F)cc3)n2)CC1	9223271	RPCAGYANCXEEMY-UHFFFAOYSA-N	470.551	2.896	30	40	JFEB	
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@@H]1OC	16750511	NGYYJZPVJRGOGG-GNOCETLISA-N	468.550	2.653	30	40	JFEB	
C=CCNC(=O)NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C	23826931	SUKQDURSLLJENQ-UHFFFAOYSA-N	479.581	2.811	30	40	JFEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	100910817	AJSNFODMFXEQAY-TXPKVOOTSA-N	498.413	2.679	30	40	JFEB	
CC[C@@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1	20649702	XECPLNVFITUMEV-MRXNPFEDSA-N	465.554	2.628	30	40	JFEB	
C=CCn1c(Cc2csc(NC(=O)CCN3C(=O)c4ccccc4C3=O)n2)n[nH]c1=S	32760792	UPLKBLAQQWKAQS-UHFFFAOYSA-N	454.537	2.799	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304664	YALAUCMPLTVYBW-NZBXZTISSA-N	476.576	2.557	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1	102721531	IMLXFECZWBZOMV-JBCNATCCSA-N	467.478	2.739	30	40	JFEB	
CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409342496	GKVFTKDICWQJIU-UHFFFAOYSA-N	465.247	2.996	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)c1	11913847	CBMKLKHTQFJCSR-XLIONFOSSA-N	459.495	2.990	30	40	JFEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)n(-c2ccccc2)c1C	12262368	NZIHJSYPRIDFFP-UHFFFAOYSA-N	455.474	2.927	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCC(C(N)=O)CC1	12421297	HEXKFABCZJRPKP-UHFFFAOYSA-N	491.573	2.662	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)cc2)cc1	32508324	DUTUGOXBEHPZHU-ANUZPMASSA-N	460.577	2.544	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33676648	AXTQTGSMHBVQOD-FQEVSTJZSA-N	481.578	2.975	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102482375	NQXSSNYHTLQBPE-NHFXJNLRSA-N	471.579	2.913	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1OC	102507745	YYCCGWCMPMXIMR-IAMBOQNYSA-N	478.549	2.952	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102712925	KPNRQMKKQLUUGE-MOBKVPTQSA-N	481.505	2.747	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c1C	102928749	BVEPTLBPXQSQBY-QOJBNDRUSA-N	457.502	2.931	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)n(C[C@H]2CCCO2)c1C	16680819	LADPRJLKDMIGRW-MRXNPFEDSA-N	491.577	2.781	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(N)=O	1531245084	PIUYIVVVLXWDTO-BRJLIKDPSA-N	486.370	2.924	30	40	JFEB	
N#Cc1ccc(NC(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)CC2)cc1	1324786	WUVBTAGTWUXANO-UHFFFAOYSA-N	472.484	2.985	30	40	JFEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCc3c(C)[nH]c(=O)[nH]c3=O)c2C#N)C1	14016076	LFKNIJYIZWUQAU-CQSZACIVSA-N	486.594	2.960	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939959	AUDLUJRNQFXMSF-SQWBXWHFSA-N	469.626	2.857	30	40	JFEB	
O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C([n+]2ccccc2)C(=O)c2ccccc21	2304930	XGUFRJMRQYYPAG-UHFFFAOYSA-O	470.324	2.963	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9042829	DVLMLZZGOLKFKE-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
Cn1c(N/N=C/c2ccccn2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C	9459005	KXSYRBQCXHMLPH-YSURURNPSA-N	458.309	2.630	30	40	JFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310402	FHSNKMUGSSOLDD-VCASGEJDSA-N	454.570	2.722	30	40	JFEB	
COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803915	OPULJVNWBALOKR-RBYWHNRPSA-N	455.463	2.550	30	40	JFEB	
N#C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(F)cc1	9255579	WVQHXLHJTRRWGN-QFIPXVFZSA-N	486.569	2.832	30	40	JFEB	
CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)O/N=C(\N)c1ccc(F)cc1	9442828	DBHDZWJGDOEACS-SFHVURJKSA-N	494.317	2.750	30	40	JFEB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@H](C)Oc2ccc(C#N)cc2)c(=O)[nH]c1=O	12947369	OIZIJOURZMMFNX-KRWDZBQOSA-N	491.548	2.800	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	13727759	YLKXCVPMBSICJP-OAQYLSRUSA-N	458.461	2.884	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32501470	NSACYLDWBVSWSG-DGACYOFESA-N	458.605	2.886	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1C	102932498	WWYSYSWFTOIJNM-QOJBNDRUSA-N	457.502	2.931	30	40	JFEB	
C[C@]12C=C/C(=N/OCC(=O)N3C[C@H](O)C[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118934132	AKYJOMTULZVOCZ-NIGNJOMRSA-N	486.609	2.895	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	19723288	AZXWJLVXOCIIBY-ONTRVFCTSA-N	457.523	2.888	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccs3)ccc2O1	24146874	YJOJAVSMIGDXDQ-VFNWGFHPSA-N	454.548	2.982	30	40	JFEB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cn4ccccc4c3C#N)cc2)C[C@@H](C)O1	32895402	BCYYAJZHDPUONI-IAGOWNOFSA-N	453.520	2.966	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	102858519	NYQQLAOLMQMJDS-BUANBSPESA-N	478.524	2.926	30	40	JFEB	
COc1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408528694	BSBCVAORBSJBKB-HNNXBMFYSA-N	463.231	2.901	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	9425257	WJYLYXGEPIXKGN-YSURURNPSA-N	458.309	2.630	30	40	JFEB	
Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	13714784	HDPSVNCUTSEPHJ-PDGQHHTCSA-N	458.609	2.936	30	40	JFEB	
N#CCCN(C(=O)COC(=O)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F	32860305	FZKMAOUAELMTGI-NOAHUUGOSA-N	497.567	2.794	30	40	JFEB	
CCOCCCn1c(=O)/c(=C/c2ccc(C(=O)OC)cc2)s/c1=C(\C#N)C(=O)c1ccccc1	33410103	XCLHSPMYXQMAOX-JAQJGPGCSA-N	476.554	2.509	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	35898277	ZJHLMHRYKWRQKJ-XDCJIHQESA-N	487.549	2.897	30	40	JFEB	
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(/C(C)=N/S(=O)(=O)c2ccc(C)cc2)C1	101161010	VHGYIXXUCMNNBO-DPIBHUQISA-N	462.597	2.793	30	40	JFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCN1CCOCC1	102521276	NOZOZGHDAQLYTC-WOOAAIBNSA-N	457.552	2.522	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C	102862812	ZHQXDMPRZGULJC-COUQNMRISA-N	495.576	2.871	30	40	JFEB	
COC(=O)[C@H](/C(=N/O)C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2nc1O	104291647	ALKWUQDQXSIKRU-SZLGDNHQSA-N	459.256	2.823	30	40	JFEB	
CCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	169682510	RVOHFQLIULTWCK-KNOCVWDGSA-N	487.590	2.800	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)NC1=S	408903302	QJYNOUPMTFCZKB-GZTJUZNOSA-N	452.488	2.785	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C(=O)NC1=S	408903628	UYTFJXAIYWBBFO-IZZDOVSWSA-N	487.759	2.857	30	40	JFEB	
COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	409290075	JWVLEMNBGHDMSR-UHFFFAOYSA-N	460.284	2.910	30	40	JFEB	
O=C(C[C@H]1S/C(=N/N=C2/C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Br)cc1	9075613	AKEACHLWEHLAIS-CQSZACIVSA-N	472.324	2.722	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	9712119	XBIGFRRSSYFZGF-CQSZACIVSA-N	462.597	2.575	30	40	JFEB	
COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1CCCC1	9782499	PBDPWSJHZHKDDQ-HSZRJFAPSA-N	496.633	2.921	30	40	JFEB	
Cc1c(NC(=S)N/N=C2/C(=O)N(C)c3ccc(Br)cc32)c(=O)n(-c2ccccc2)n1C	11565590	HHKAVEVHTPQLML-HKOYGPOVSA-N	499.394	2.914	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1C	17194605	LCAGOOOXYJFEAV-QHCPKHFHSA-N	482.533	2.628	30	40	JFEB	
O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(C/C(O)=N/c2ccccc2Cl)CC1	21930545	GEAKVOXEQKBGJO-UHFFFAOYSA-N	482.965	2.580	30	40	JFEB	
O=C1NC(=O)c2ccc(S(=O)(=O)ON3C(=O)c4cccc5cccc(c45)C3=O)c3cccc1c23	94993262	FJDMSWWEPGMFOU-UHFFFAOYSA-N	472.434	2.793	30	40	JFEB	
COc1cccc(C(=O)/C(C#N)=c2\s/c(=C\c3cnn(C)c3)c(=O)n2-c2c(C)cccc2C)c1	102695323	SGGVBVYLDPMNDD-QNKJGPSWSA-N	470.554	2.644	30	40	JFEB	
C=CCNC(=O)CN1CCN(Cc2cs/c(=N/c3cccc(Cl)c3)n2CCCOC)CC1	102774124	XNHBVTVSVKQMPW-WNAAXNPUSA-N	478.062	2.892	30	40	JFEB	
Cc1nnc(N/N=C\c2cc([N+](=O)[O-])c(N3CCCC[C@@H]3C)cc2N2CCCC[C@H]2C)n1N	408976111	PLZBSSNJZURMDI-UVCDVLMNSA-N	455.567	3.412	30	40	JFEB	
COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409285117	SUHQVLMTXYQVQX-UHFFFAOYSA-N	460.284	2.910	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	8835089	CWWYZNDROMXRCQ-OAQYLSRUSA-N	485.537	2.620	30	40	JFEB	
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13056671	FQENLLMCVAGBST-UHFFFAOYSA-N	482.562	2.952	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	13785777	UXMHBVGAKWSOKJ-MOBKVPTQSA-N	485.565	2.701	30	40	JFEB	
N#CCSc1ccccc1NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1	17955738	RXIPENPILATHCY-VWLOTQADSA-N	490.541	2.925	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OC	20231463	UWTLPVYTUJMDOU-QFIPXVFZSA-N	468.506	2.615	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1	102876272	DRSIDZJJUXTMBQ-HOGKFDNTSA-N	451.523	2.543	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918489	YTQVCBMLJUWKIU-MYIYBPDVSA-N	474.598	2.729	30	40	JFEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3I)C2=O)cc1	408529184	CJGJTNNYCINTSI-ZDUSSCGKSA-N	463.231	2.901	30	40	JFEB	
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC	409085856	SUAGNEOOABIGTA-WJDWOHSUSA-N	463.508	2.595	30	40	JFEB	
CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(C#N)cc4)CO[C@H]23)c1	3841724	XYITVEUIPAEROE-DOIPELPJSA-N	466.519	2.831	30	40	JFEB	biogenic,in-vitro
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3N3CCOCC3)nnc12	9284315	AUFMPDOTILJLDG-UHFFFAOYSA-N	476.562	2.798	30	40	JFEB	
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)O[C@]1(O)C(F)(F)F	16930477	LNLVNGRKHMAXPJ-NKPGLDSYSA-N	492.340	2.800	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	20265397	AWXLHJCVOUWVMF-QFIPXVFZSA-N	470.522	2.988	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1SCCO	32124863	GHKQGYCRQXUOPC-STZFKDTASA-N	458.548	2.511	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	32504742	UEOMPKBNBWJUSF-ZZLOOYEUSA-N	460.577	2.544	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1	102924791	SSHLOKARVKFUGR-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1	223292201	VBMBIDGDNNKGOZ-CYBMUJFWSA-N	457.559	2.908	30	40	JFEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409404577	QALLWZJNUHLOGM-UHFFFAOYSA-N	473.445	2.727	30	40	JFEB	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3ccccc3[N+](=O)[O-])nc(N3CCOCC3)n2)c1	8872924	AMHDOKIGBDGPST-FYJGNVAPSA-N	465.430	2.714	30	40	JFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1	9471142	GBXNZMCAKSVZBL-WYMPLXKRSA-N	497.353	2.699	30	40	JFEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)sc2c1CCCC2	13117354	VDVUTDALDVEFFL-OAQYLSRUSA-N	480.590	2.811	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20262882	FKOCZJMEKLXIRK-JOCHJYFZSA-N	470.522	2.988	30	40	JFEB	
C#CCNC(=O)CN1CCCN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1	72272262	QCVNKVKUTALJDW-UHFFFAOYSA-N	461.591	2.753	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1sccc1C	408959177	YPESBHLKBAFROF-VABOSUEISA-N	488.566	2.577	30	40	JFEB	
COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409283733	SUCOWRQJLFTRIP-UHFFFAOYSA-N	473.327	2.967	30	40	JFEB	
O=C(c1ccc(Cl)c(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccc2)CC1	2688674	DAGKVQFRDHNEHB-UXHICEINSA-N	491.038	2.792	30	40	JFEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	9985355	UYOZZVUXZHEZNN-UQNNOOFXSA-N	461.584	2.862	30	40	JFEB	
C=CCN(CC=C)[C@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C	12527144	MJTIOCZRJXAXAD-OAQYLSRUSA-N	452.577	2.726	30	40	JFEB	
CN1/C(=C\C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)C(C)(C)c2ccccc21	18043920	YPKSGAWMPJVMPW-STZFKDTASA-N	467.547	2.539	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)cc2OC)cc1	102555089	PKSBYPDORZXRAI-HOGKFDNTSA-N	471.506	2.533	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccc(F)cc1	102746767	YIDMGHBQMPANFE-YDJIHCHBSA-N	453.470	2.644	30	40	JFEB	
CC(=O)N[C@@H](CSC1=C/C(=N/S(=O)(=O)c2ccc(F)cc2C)c2ccccc2C1=O)C(=O)O	103693016	WTFWEHLNWMCLOO-UEVJXJNKSA-N	490.534	2.715	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	8779483	GGRPHBKPKKFCDR-OAQYLSRUSA-N	486.521	2.524	30	40	JFEB	
COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3sc4c(c3C#N)CCC4)=C2)cc1OC	9290139	CTUXQIZEUBTAEI-UHFFFAOYSA-N	472.548	2.628	30	40	JFEB	
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9469014	RTKUTUCUSYGXFK-VWLOTQADSA-N	458.474	2.976	30	40	JFEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265107	FRYUIGOPNWDXRJ-QFIPXVFZSA-N	470.522	2.988	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN2CCOCC2)c1	20309866	AOXJBPJPVOFTJU-HSZRJFAPSA-N	466.534	2.928	30	40	JFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	20547313	RVPPQVXFCBSTSL-QFIPXVFZSA-N	451.523	2.664	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	35898268	UFCZJOQOUMPATA-VQUVXCFPSA-N	487.549	2.897	30	40	JFEB	
C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102666336	VWDCULSUQNASSX-KKMIJOEASA-N	470.522	2.750	30	40	JFEB	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21	109280640	BSCLHAMNOSOPKH-JKHIJQBDSA-N	497.629	2.950	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccs1	408765862	BOZAKAFBDNHUGW-LVSKKATPSA-N	465.556	2.762	30	40	JFEB	
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404475	OJZPNCSVUYPMOZ-FPXKJXHESA-N	485.489	2.559	30	40	JFEB	biogenic
COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1	4042359	YULFPTJPCOSCSJ-HXUWFJFHSA-N	487.578	2.688	30	40	JFEB	
COc1ccc(/C=N/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC	8430864	QSNPLKJTANERRM-NFRIGNNNSA-N	465.535	2.972	30	40	JFEB	
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	8693906	XXJIVWYQEHPNLP-OEAKJJBVSA-N	469.527	2.783	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	29762776	RAHDOTHSOXARTQ-UHFFFAOYSA-N	463.943	2.529	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1O	1529453767	LPNCQZUTYWNPOD-CNCDPAPKSA-N	478.286	2.783	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(CC)c2ccccc23)cc1	2489241	WKCRQEGOWJSPNT-AREMUKBSSA-N	462.502	2.997	30	40	JFEB	
C=CCn1c(=O)/c(=C/c2cc(Br)ccc2OC)s/c1=C(/C#N)C(=O)C(C)(C)C	3289122	DFQRFWWWAHZZLU-AFNIWGEMSA-N	461.381	2.985	30	40	JFEB	
COC1=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@@H]1OC	16750516	NGYYJZPVJRGOGG-VSUDMRMVSA-N	468.550	2.653	30	40	JFEB	
O=C(Cn1cnc2sc3c(c2c1=O)CCC3)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	23104080	WCXBHHDTEIAMMU-UHFFFAOYSA-N	499.618	2.836	30	40	JFEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104057915	CRONVERWYNSTMA-MHTWAQMVSA-N	498.575	2.659	30	40	JFEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)s1	225622735	KSSBOLLWVPHCMS-UHFFFAOYSA-N	472.639	2.811	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1	2299737	POZIZVCTVVNEQK-RNHBDSLOSA-N	474.538	2.890	30	40	JFEB	
N#CCCN(C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)c1ccc(F)cc1	12911836	XYAWMZALJDFTCS-AREMUKBSSA-N	490.491	2.757	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1	32505544	PMWSRDRJZCYUPR-OLRZEJHZSA-N	452.504	2.818	30	40	JFEB	
COc1ccc(/C=c2/s/c(=C(/C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)cc1	33655240	XICXYVHESCQFJN-KWXHDPCJSA-N	469.570	2.777	30	40	JFEB	
Cc1ccc(S(=O)(=O)OCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1C(=O)O	226858562	OCOKOJDNVYFUEY-UHFFFAOYSA-N	484.442	2.756	30	40	JFEB	
C#CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409342611	GZMXAKLWVGIHEJ-UHFFFAOYSA-N	475.242	2.610	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	13807353	IGMOMUOEIFQGTG-BYNJWEBRSA-N	487.516	2.706	30	40	JFEB	
Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2cccc(C#N)c2)n1C	15859271	PIGIWAVZUWYRRY-UHFFFAOYSA-N	459.535	2.633	30	40	JFEB	
CCCCN(CCCC)C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N\NC(=S)NN	16957725	FTGRUBGTMGYPGB-DNPFKWNUSA-N	496.594	2.674	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccs3)ccc2O1	24146863	YJOJAVSMIGDXDQ-QVKFZJNVSA-N	454.548	2.982	30	40	JFEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102771158	XCTWLMIVWVRXQS-FYPOKDMHSA-N	491.588	2.830	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	9020121	HMXGSEWRIZOFGJ-DEOSSOPVSA-N	496.560	2.931	30	40	JFEB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3sccc3C#N)nc(C(C)C)nc21	9672044	PUTXEFDQDRSKQM-UHFFFAOYSA-N	458.569	2.688	30	40	JFEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1	9713936	BYGANZSUWQVANW-GOSISDBHSA-N	478.640	2.733	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	20057706	HDFNICVHAKLJNP-NRFANRHFSA-N	486.521	2.606	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c(O)c1	20309560	PIGKYOIAXPSUCY-OAQYLSRUSA-N	472.925	2.965	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(N4CCCC4)nc3)nnc12	23101561	WEOBJWGWXKJURL-UHFFFAOYSA-N	475.578	2.634	30	40	JFEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409296548	TZOOXNQDOXVZBD-UHFFFAOYSA-N	488.298	2.937	30	40	JFEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)c(C(=O)O)c1OC	1889532	JYSLTCGRZLVMEU-IMQYADFFSA-N	470.507	2.661	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C=C/c1ccccc1)n2C[C@H](O)COc1ccc(Cl)cc1	8642807	SJYGYJDAWBKZTL-KHPRSMCUSA-N	494.939	2.628	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c1C	9046808	LPCMYLUNQOVQPO-NRFANRHFSA-N	469.538	2.957	30	40	JFEB	
O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9613041	JYUXDBHQTYQOHE-PKNBQFBNSA-N	499.545	2.861	30	40	JFEB	
Cc1cc(C)nc(N/C(=N\C(=O)CSc2nnnn2C)NCCc2c[nH]c3ccc(Cl)cc23)n1	18240861	ITTYJUPWYNUFDK-UHFFFAOYSA-N	499.004	2.671	30	40	JFEB	
CCOC(=O)COc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409401668	BRROFNJOBGUKPN-USEHDAJUSA-N	491.338	2.931	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nnc1-c1ccoc1C	3386535	ATDRPARGCWAMGC-UHFFFAOYSA-N	458.544	2.657	30	40	JFEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccco3)oc12	8827949	ZBEORSNJMUTLBF-HXUWFJFHSA-N	452.463	2.945	30	40	JFEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1	9392565	CHLIDJADDRGOES-INIZCTEOSA-N	471.535	2.538	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)c1	9409504	LSUAWZZJGAILAM-RXUIDFICSA-N	460.577	2.657	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1	12551655	CWYPHTIQIZCVKL-BHGWPJFGSA-N	497.353	2.997	30	40	JFEB	
COC(=O)C(C(=O)Cn1nnc(-c2ccc(Br)cc2)n1)=C1Nc2ccccc2N1	31731556	UKMFJRBPDISSIE-UHFFFAOYSA-N	455.272	2.594	30	40	JFEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)O)C2=O)cc1Br	408590941	HIQSBWHMXJSVNI-WDZFZDKYSA-N	460.078	2.754	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)C(=O)O	409364020	VYIXJHKIJKWXQU-LLVKDONJSA-N	476.283	2.997	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102700268	LVIPXULZHCFADK-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	105757096	RUKMBJPFYBKBIP-KHUIZHDGSA-N	483.550	2.887	30	40	JFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	118926815	XOQOMKHSENZMAZ-NOJOGMADSA-N	495.410	2.892	30	40	JFEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O	409074629	UGCPJZDCKIVFFF-KPKJPENVSA-N	475.260	2.986	30	40	JFEB	
C#CCOc1c(I)cc(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)cc1OC	409334168	UTTJYGBXWISZFD-PLNGDYQASA-N	469.191	2.592	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)o1	8914418	YBWJAGZDXUFSCL-MOBKVPTQSA-N	468.506	2.503	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3[N+](=O)[O-])n2C/C=C/c2ccccc2)n(C)c1=O	12558981	XVHCUQXBVRUHEY-FHIQCHCQSA-N	459.466	2.501	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318553	WZYCNFVYDKNGLZ-OWGFFVCZSA-N	490.603	2.552	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	102711453	RAKUEHJFYGVKHY-MOBKVPTQSA-N	451.523	2.624	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102932276	WTFSENQKBQZMPB-YDJIHCHBSA-N	487.578	2.531	30	40	JFEB	
C=CCSc1nnc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1	225647333	LCEODDVHWDZOOF-UHFFFAOYSA-N	457.559	2.909	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	8987574	ZTYCJMGHETUPEQ-HOGKFDNTSA-N	470.522	2.704	30	40	JFEB	
O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	9860375	MAWHUJAZHRSJMD-UXHICEINSA-N	491.038	2.792	30	40	JFEB	
CCOC(=O)c1cc(C#N)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[nH]c1=O	20366414	VROSCQFBYBGOKH-UHFFFAOYSA-N	455.824	2.817	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	24192916	WNGGARPSXUOAMH-HSZRJFAPSA-N	464.518	2.677	30	40	JFEB	
O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35336498	FDBRDJUKOPODHC-UHFFFAOYSA-N	458.565	2.625	30	40	JFEB	
CCOc1cc(/C=N/n2c(S)nnc2CC)cc(Br)c1OCC(=O)N(C)C	8776739	DBXXULLJHABGBS-DJKKODMXSA-N	456.366	2.640	30	40	JFEB	
C=CCN1C(=O)/C(=C\c2cc(I)c(OCC)c(OC)c2)C(=O)NC1=S	16688098	OLGLUPKGWCKTNK-XFFZJAGNSA-N	472.304	2.511	30	40	JFEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=C1\NC(=O)[C@@H](CC(=O)c2ccccc2)S1	16713275	DPZQEOOECWMXLU-OAHLLOKOSA-N	457.309	2.966	30	40	JFEB	
C=CCSc1nnc(NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)s1	224168847	MBUQCBQZPNFMEP-UHFFFAOYSA-N	479.005	2.892	30	40	JFEB	
CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC(=O)O	8694778	ZWCWSCLQZAJGIK-MFKUBSTISA-N	493.524	2.760	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	8744130	SAPVZRLGBCTWHH-MOBKVPTQSA-N	452.507	2.840	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)c1	8827090	CHKQKYCCOSEESD-XMMPIXPASA-N	490.560	2.952	30	40	JFEB	
COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1CCCC1	9782502	PBDPWSJHZHKDDQ-QHCPKHFHSA-N	496.633	2.921	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309404	WMQLHWOSCFDEDI-QHCPKHFHSA-N	482.533	2.710	30	40	JFEB	
C=CCOc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC	2397922	IRWBYVDVNBTPRD-UHFFFAOYSA-N	451.504	2.956	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	8914070	SLHLTMUTBNTJDA-NXLSWJSLSA-N	494.544	2.610	30	40	JFEB	
O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	13138803	QFJGVFMADWIIMK-UHFFFAOYSA-N	480.524	2.703	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1OC	20191736	UHUSGXVKCZWTML-OAQYLSRUSA-N	456.495	2.516	30	40	JFEB	
Cc1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)s1	24096630	RKAPOIITPNPWPP-UHFFFAOYSA-N	494.824	2.857	30	40	JFEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O	59418336	IDZRFVVXWZDRRV-MFKUBSTISA-N	493.524	2.840	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	102864850	JWBNIYKVTZPYHQ-MOBKVPTQSA-N	481.505	2.666	30	40	JFEB	
O=C(NCC#Cc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	8705744	KVGHMDLZIHAVLJ-UHFFFAOYSA-N	453.347	2.796	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)c(C)c1	9019343	XLPKWTDGTOFJAV-QHCPKHFHSA-N	466.534	2.923	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222274	CKDYWDIIRCTWHJ-XAYXJRQQSA-N	457.490	2.616	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1	9271284	UKQUIOAWCRPPSC-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
CCc1ccc(/N=C2\SC[C@H](CC)N2C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	9491098	FVAVSNMVRFMITQ-MKRKQWJYSA-N	476.624	2.756	30	40	JFEB	
O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13114885	NEHOWJAJEJPDFL-UHFFFAOYSA-N	467.906	2.674	30	40	JFEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCCC4)CC3)nc(-c3ccccc3)c2CO1	20649904	AVNQFXOIRVASDG-UHFFFAOYSA-N	473.577	2.743	30	40	JFEB	
C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(C(N)=O)cc2)c1=O	28538808	ZVDCBMZPGPXZFQ-UHFFFAOYSA-N	453.524	2.976	30	40	JFEB	
CC[C@H](CO)/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	118930223	ASLHXRONSASUAK-IIQFDZPJSA-N	475.626	2.541	30	40	JFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@H](C)C(=O)OCC	409406477	QTRBQLHGGXUXKP-XHXDDVKMSA-N	452.507	2.895	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1	2298412	WIINXQKAHSNBCA-LUDQZLGDSA-N	461.499	2.873	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc4ccccc34)CO[C@H]12	4235441	JXKNLJUNIGABCO-KKSHJYNMSA-N	479.514	2.773	30	40	JFEB	biogenic,in-vitro
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8738600	ZXOPNWMDEMHHIJ-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	102485840	IGMVOICTVIGTLH-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1[C@H]1COc2ccccc2O1	9256455	TZYFAAQKZXOMJX-HXUWFJFHSA-N	478.578	2.813	30	40	JFEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	9327987	CFHQBHPAJUAEAX-WQVDJDJCSA-N	468.494	2.949	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(O)c1	20309455	ZMZIJTGTYXBFLV-JOCHJYFZSA-N	452.507	2.701	30	40	JFEB	
O=C(NCC#Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	32802881	JIHFFGBXMATPHY-UHFFFAOYSA-N	467.469	2.653	30	40	JFEB	
C=CCOc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC	254739507	JZTGFEORAWVETB-UHFFFAOYSA-N	481.530	2.965	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409077126	CPSPNLDSSLXMCR-UHFFFAOYSA-N	484.446	2.947	30	40	JFEB	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575424179	SVEUJPVKAAKVCF-LLVKDONJSA-N	473.208	2.575	30	40	JFEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1	23173227	GXAKQCFAYMUTCL-UHFFFAOYSA-N	451.470	2.669	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634214	XPQZJCRCHFAGOV-SQMCUVOGSA-N	474.004	2.856	30	40	JFEB	
COC(=O)C[C@@H](O)CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C	45329655	ULUNETUXUVEFLH-ZGKFYVQTSA-N	493.557	2.698	30	40	JFEB	
CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1	46086072	AXUQYOMGCAWXKB-MRXNPFEDSA-N	464.975	2.916	30	40	JFEB	
N#Cc1c2c(c(-c3cccs3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCc1ccccc1-2	5540351	SIMXXVPFGGJRMS-KXWVNSKHSA-N	482.583	2.556	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	8694959	CFDKEYVWCKJKJI-HXUWFJFHSA-N	458.536	2.763	30	40	JFEB	
CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	16634954	GFMLSJSGBAWBDT-UHFFFAOYSA-N	453.520	2.988	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309306	FAYGRAWJLGIZCN-HSZRJFAPSA-N	494.544	2.788	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20309887	UPAYKNSYARTBPB-OAQYLSRUSA-N	452.507	2.936	30	40	JFEB	
Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302117	MFVSXGYNQYQKLY-ZKACAFABSA-N	467.613	2.507	30	40	JFEB	
COc1cc(C(=O)/N=C2C(=N\Nc3cccc(C(F)(F)F)c3)/C(=O)NN/2C)cc(OC)c1OC	101389282	CAUAZAZXTWXPOC-NTNUNVQJSA-N	479.415	2.715	30	40	JFEB	
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OCC(=O)O	409067336	OYNYIOZEAITDHN-UHFFFAOYSA-N	455.463	2.657	30	40	JFEB	
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc6c(c5)OCO6)n4)CO[C@H]23)c1	5434045	NTTRKMFPSZAABZ-JBJBFBLISA-N	487.472	2.939	30	40	JFEB	biogenic,in-vitro
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCN5CCOCC5)c4ncn3n2)cc1	13608463	UHKUEARFWQBDCK-VULFUBBASA-N	463.542	2.587	30	40	JFEB	
CCN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24820206	PKYFEPCWTMTATJ-PXLXIMEGSA-N	473.577	2.874	30	40	JFEB	
N#Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c1	40477172	APSJKFWZUVKDBP-UHFFFAOYSA-N	453.384	2.565	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318556	WZYCNFVYDKNGLZ-CVGGIDTCSA-N	490.603	2.552	30	40	JFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1	102737418	WPVXIJYSJKFKAL-NHFXJNLRSA-N	458.946	2.824	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1	102883409	JFLRKWGCMGBSFO-BUANBSPESA-N	478.524	2.926	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC	409007383	PUNODUJPSHCMSP-LCYFTJDESA-N	456.305	2.779	30	40	JFEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1	409038711	FIZVHSAEPLPJLF-BARSGRSVSA-N	459.527	2.701	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)c1C	8835090	CWWYZNDROMXRCQ-NRFANRHFSA-N	485.537	2.620	30	40	JFEB	
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1)c1ccccc1	13811303	UMPZRPZLPPEAPR-HPBFTFFOSA-N	452.539	2.674	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192930	JJLRHFPLKXRJHZ-NDEPHWFRSA-N	487.556	2.674	30	40	JFEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1	78714472	BTKQZJJIHSZMGA-UHFFFAOYSA-N	457.534	2.679	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCCC2)[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2	96335854	YYOSZJYQYHKGEW-QHCPKHFHSA-N	478.501	2.861	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318560	WZYCNFVYDKNGLZ-KSWXUPCASA-N	490.603	2.552	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102859336	XPPASKCJEPXRDI-JBCNATCCSA-N	484.936	2.881	30	40	JFEB	
COc1nc(N/N=C/c2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1	408718241	DPQPKOZLCPJKIN-WSDLNYQXSA-N	453.459	2.948	30	40	JFEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(CCN3CCOCC3)CO4)C2=O)c(OC)c1	22786925	QCKXNAJUZBELOK-QRVIBDJDSA-N	452.507	2.804	30	40	JFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639608	WQCUBQUTWIOBRG-BREGNPSQSA-N	464.350	2.549	30	40	JFEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c2cc1OC	35457499	MCEZLXRZQOQHIZ-UHFFFAOYSA-N	466.538	2.706	30	40	JFEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301578	CVMDJEQBEKJCOE-TWAXNNGESA-N	496.655	2.659	30	40	JFEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102520020	QEEMZBZIZGDVEL-SBXHHDGASA-N	496.560	2.862	30	40	JFEB	
COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406356	QDFXXBBKWISFHU-WRDGEJPTSA-N	467.474	2.623	30	40	JFEB	biogenic
CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C#N)cc1)c(=O)n2Cc1ccccc1	9119943	RSMDCJSBBCXUBS-UHFFFAOYSA-N	456.506	2.574	30	40	JFEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)C1=O	9468117	YAXNXMGSIAEZFN-XZEIMLRBSA-N	490.494	2.734	30	40	JFEB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)c1	9749055	PSKGYJVYALGPQK-HXUWFJFHSA-N	468.579	2.863	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	102861978	DEHJUBIHAXNTLM-AYWGPLOBSA-N	466.534	2.766	30	40	JFEB	
CCCCCCCCCCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O	104133599	GCBRRUXBXXTQHR-QGZVFWFLSA-N	464.668	2.643	30	40	JFEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408888509	WHMCWYDWQPXVCW-KGENOOAVSA-N	491.503	2.684	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	9222959	BZQXQRNVBIRPBM-XHLNEMQHSA-N	463.444	2.967	30	40	JFEB	
COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)N2CCCC2)cc1	9950761	FYUPNXDMUKMXKU-XMMPIXPASA-N	496.633	2.921	30	40	JFEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NCCC#N)ccc1Cl	12746729	SWJGPMQLALAQIV-UHFFFAOYSA-N	461.927	2.908	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1C	12757837	HSQKAURRTADZFQ-NRFANRHFSA-N	469.538	2.957	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(O)c1	20309529	GQOBPQSVUPMOSO-NRFANRHFSA-N	472.925	2.965	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1	102892558	XHQZUTNHSWRWTD-MRJHHRETSA-N	472.563	2.785	30	40	JFEB	
N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NC[C@@H](O)CO)nc3F)c3ccccc3c2=O)cc1	1857777449	WTCNPITUIDRZKR-MRXNPFEDSA-N	479.899	2.936	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(F)c4)n(C[C@H]4CCCO4)c3nc12	9185245	TTZMUIYVFLDKET-SQQMWKICSA-N	457.465	2.889	30	40	JFEB	
COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1	9509375	LYMYQFUZDZNQLO-UHFFFAOYSA-N	451.932	2.747	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccccc1F	13733163	GRZUBAYSLKUXCX-HXUWFJFHSA-N	453.470	2.801	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1OC	20219249	AHJVAVZOSVJQFD-NRFANRHFSA-N	468.506	2.615	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32501472	JPGVURIFFISNDN-KDAGDKNYSA-N	458.605	2.886	30	40	JFEB	
C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C	35270674	NETXGRNQKFELFY-DRTYOXSFSA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310581	LUBVNBJRDHZGBA-TZMHZFMESA-N	497.639	2.992	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1	102717798	KRMQDFQMHFXXGS-JBCNATCCSA-N	490.553	2.924	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	102889255	VUQIEPMWTYMZIW-MOBKVPTQSA-N	471.506	2.533	30	40	JFEB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2C1=O	1946959	QMLAZFMQNQTENO-UHFFFAOYSA-N	467.503	2.536	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nc3c(C)cccn23)=C(O)C(=O)N1CCN1CCOCC1	8827188	AYIQFGKBHLEFOJ-HSZRJFAPSA-N	490.560	2.870	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8905326	HHYXBGHIIYOQJE-ZHHPLPSFSA-N	490.512	2.973	30	40	JFEB	
COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O	19371106	KQHSNLFYPJJXTM-BKUYFWCQSA-N	489.366	2.889	30	40	JFEB	
CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O1	104390249	ZXYDQQBNAJVTFQ-HSALFYBXSA-N	456.538	2.544	30	40	JFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408531235	GOCAZCCZRQNFCT-CYBMUJFWSA-N	461.228	2.967	30	40	JFEB	
CCc1nc(CNC(=O)c2csc(Nc3cc([C@H]4CCCN(CC#N)C4)nc(C)n3)n2)no1	585293204	DNAUJEPCSVLHNA-AWEZNQCLSA-N	467.559	2.564	30	40	JFEB	
C[C@@H](/C=C/[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@]41O	1772591167	KCWMAERAWOWNNR-QWVOPEHRSA-N	486.605	2.698	30	40	JFEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)c1OC	2255840	IPRGFUNVPLWIRL-UVHCEKQDSA-N	474.521	2.975	30	40	JFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccc(Br)cc12	6191010	OSOUIBNSKWDOAI-QFIPXVFZSA-N	491.338	2.672	30	40	JFEB	biogenic
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	12618453	LYICLHOIRNPYAM-GSZSMBBOSA-N	493.491	2.913	30	40	JFEB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)COc3ccccc3C#N)C2=O)cc(OC)c1OC	96248547	DPVOGTBMRGXGHH-UDWIEESQSA-N	497.529	2.816	30	40	JFEB	
C=CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3CC)c(=O)n2CC)SC1=S	100505329	ATHOJAKOEJCWBN-DJTQBEGKSA-N	461.659	2.782	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1	408799328	KLOTYXCZQBKXCN-PZHBDVNGSA-N	477.517	2.840	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(OC)c(OC)c2)cc1	9410077	XOEMTVYRSXCRJP-GWYLRGHBSA-N	476.576	2.623	30	40	JFEB	
Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(/N=C(\O)c3cccc([N+](=O)[O-])c3)s2)CC1	20486216	ZBGORCDSVWSSNV-UHFFFAOYSA-N	488.551	2.902	30	40	JFEB	
CC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCN(C)C3)cc1	20650610	GWYAVRGAISSOSQ-UHFFFAOYSA-N	465.579	2.711	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505607	JQBVHPMZNCGLEF-UECIEQQWSA-N	452.504	2.818	30	40	JFEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)NC1=O	33497984	ZZTZRTDSZWXDPU-VYXQJKENSA-N	467.912	2.504	30	40	JFEB	
COC(=O)c1sccc1N1C(=O)[C@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)[C@@H]2C1=O	100326792	LEXVLUIKHGUXOM-LMMKCTJWSA-N	499.504	2.713	30	40	JFEB	
COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1	101888558	RDRBSFWZTUVROA-YMVPSHTBSA-N	498.605	2.996	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCC(=O)O	409065719	KSGZCYHQXUESLS-WOJGMQOQSA-N	466.446	2.649	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	6498604	BHGDTCPANWBITB-MWTRTKDXSA-N	464.518	2.626	30	40	JFEB	
Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	8442077	FZOQVTYRFJQIBY-UHFFFAOYSA-N	456.553	2.881	30	40	JFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccccc1Br	9140339	IUPJIYXMDYRZLB-XDHOZWIPSA-N	469.317	2.824	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	9353823	OYZRBYVFURRCTC-MOBKVPTQSA-N	452.507	2.840	30	40	JFEB	
CC(=O)Nc1ccc2c(COC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)cc(=O)oc2c1	12871963	JIJNVTJWXCFCJK-DHRITJCHSA-N	452.419	2.964	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc3C2=O)c(OC)c1	12881286	SKTRZFBXXHDWLG-JZRHZWBPSA-N	455.463	2.924	30	40	JFEB	biogenic
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13630111	GHAOPEFWAWKIKB-GLYQVZKVSA-N	480.615	2.776	30	40	JFEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(CCN3CCOCC3)CO4)C2=O)c(OC)c1OC	22935523	JHPWBJVQKAYIDO-HMAPJEAMSA-N	482.533	2.813	30	40	JFEB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(=O)C[C@@H](O)CC(=O)O	44136575	SGVASDMKSZUTTN-OAGJVSPASA-N	479.530	2.610	30	40	JFEB	in-vitro
O=C1C(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)=CO[C@H]2C=CC=C[C@H]12	100393962	SMVDVPUQMYLKDL-MDDGBCEHSA-N	477.542	2.509	30	40	JFEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102502944	QNGJKCGEVGWOOW-JBCNATCCSA-N	455.580	2.958	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102532203	VTPLJTQAJRCVHY-WOOAAIBNSA-N	487.578	2.531	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nc3ccccn23)=C(O)C(=O)N1CCCN1CCOCC1	8827088	PWSHKHXXEHQIDE-XMMPIXPASA-N	490.560	2.952	30	40	JFEB	
Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)/N=C1/NCCS1	9263976	HXUPANDDBFQIJY-UHFFFAOYSA-N	459.384	2.614	30	40	JFEB	
COc1ccc(CN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C2CC2)cc1	15486001	RUBNWHZDKUKXEJ-UHFFFAOYSA-N	456.568	2.769	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1	33939965	HHMWXHFPVQMVCO-XUTCNDPTSA-N	477.605	2.724	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2Cc1ccc(Br)cc1	96306621	IMMGGQPAHUISOP-AUEPDCJTSA-N	471.290	2.819	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1	102879573	IJLPQLBSWLAMGL-HOGKFDNTSA-N	478.574	2.996	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)cc2OC)cc1	9374529	ZAPFNNMJLKSNHP-JOCHJYFZSA-N	471.506	2.690	30	40	JFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	13629412	XKWQESZAHIIVKY-CZHUJUOQSA-N	464.952	2.980	30	40	JFEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)nc(-c2ccco2)c2c1CCC2	20648497	GKVLCNBPAAEFKL-UHFFFAOYSA-N	455.518	2.667	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC	32507337	PXZTYNAQGUSLEH-AFNQKOGSSA-N	478.567	2.683	30	40	JFEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1	2252711	DHCKLVUKPAKNGP-VLQRYEJZSA-N	472.505	2.744	30	40	JFEB	
COCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	2253774	LJBFQASYPHWIQD-OPEKNORGSA-N	483.326	2.893	30	40	JFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	8726514	IFADKCZNIXGOAX-OAHLLOKOSA-N	478.368	2.621	30	40	JFEB	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9090397	SSMZZDNBUVUSOF-NMWGTECJSA-N	461.931	2.552	30	40	JFEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC(=O)O	9311399	OUOUIGTUCVMDKL-WQRHYEAKSA-N	482.514	2.727	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(C[C@H]2CCCO2)c1C	9912430	OEEXCUSUHAGHRB-QGZVFWFLSA-N	453.528	2.568	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	12468554	JWMGYVXNEYGKQR-AREMUKBSSA-N	478.501	2.593	30	40	JFEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCCCC1	13727507	CALOFLVTVYDRHD-UHFFFAOYSA-N	459.572	2.538	30	40	JFEB	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCN(Cc4ccccc4)CC3)c2c1C#N	20479417	JZMZJELIIXNAIZ-JOCHJYFZSA-N	455.562	2.613	30	40	JFEB	
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2cccc([N+](=O)[O-])c2O)cc1	38169996	USKAROGOFIEBDY-UFFVCSGVSA-N	464.398	2.993	30	40	JFEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O	408874943	FOCYVAFSZIVKSF-LICLKQGHSA-N	457.870	2.538	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(F)cc4)n(C[C@H]4CCCO4)c3nc12	9158694	AHSHDGSMNBLUGW-SQQMWKICSA-N	457.465	2.889	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)nc2sccc2c1=O	32946283	XNPYSHIPHWGOGZ-UHFFFAOYSA-N	478.621	2.934	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccncc1	101072294	OZQHLRGVFFKULU-YDJIHCHBSA-N	486.366	2.988	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409354430	FIUXVCVHHKQCNK-LLVKDONJSA-N	460.830	2.876	30	40	JFEB	
Cc1cc(Nc2nc(C(=O)N3CCN(C(C)C)CC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585295066	YXEMXKUMPDXNPO-SFHVURJKSA-N	468.631	2.854	30	40	JFEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C[C@@H](C)O1	6576942	QHNOUQJNDDRBIG-NUJGCVRESA-N	459.506	2.896	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc2c(c1)OCCO2	8827750	USFIWFLOTSRVPB-QHCPKHFHSA-N	482.508	2.898	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	9235167	RFKKYFDYZBTEKG-QFIPXVFZSA-N	499.564	2.965	30	40	JFEB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)c1	10263336	DFVRBERTGOUBKN-QGZVFWFLSA-N	483.546	2.732	30	40	JFEB	
N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	12273868	NDCAVRJJJLJVDZ-UMIMOJHWSA-N	482.521	2.627	30	40	JFEB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCS/C1=N\c1ccccc1	12541379	LHIJVIVOBOEIQF-MRCUWXFGSA-N	465.622	2.965	30	40	JFEB	
C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	17167273	SCJDKZKCFMQTQE-OJZVVMIASA-N	461.587	2.941	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	20229658	ZNDQXMGKKWWBPF-DEOSSOPVSA-N	494.544	2.767	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@@H]45)[C@H]3C2=O)cc1	101501673	CYYRCAGFNPTTNN-UYRWNNBYSA-N	485.496	2.940	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O	409293177	XDJGDVNDZRMHHS-UHFFFAOYSA-N	461.228	2.721	30	40	JFEB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OCC#N)c(OC)c1	9296141	LYJHPYTXLLDOBT-PDGQHHTCSA-N	467.503	2.754	30	40	JFEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)CC1	35336468	RUALKWNLKODISE-GOSISDBHSA-N	485.591	2.598	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1OC	32504679	KULAMLLUSLJQKM-JITNXMJGSA-N	464.540	2.687	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635328	RVFRWCLTNALPBT-YQBFYPLFSA-N	477.967	2.605	30	40	JFEB	
COC(=O)c1sccc1N1C(=O)[C@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)[C@@H]2C1=O	100326796	LEXVLUIKHGUXOM-ZHALLVOQSA-N	499.504	2.713	30	40	JFEB	
COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)cc1	102870466	BGOVJSDQOITZGJ-JXDROGBKSA-N	468.579	2.988	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc(OC)cc2)CC1	8836129	OQKBGPGOXYNZOM-HXUWFJFHSA-N	488.548	2.840	30	40	JFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2)c1	9244490	PTVSWWDRNMJWDR-CYBMUJFWSA-N	465.325	2.545	30	40	JFEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1	12597719	OKVGNNNIWBSYKQ-GOSISDBHSA-N	467.555	2.871	30	40	JFEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)c1	13137271	UVEOXLICPCCBTH-UHFFFAOYSA-N	458.609	2.670	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc5c(c4)OCO5)n(Cc4ccco4)c3nc12	31936887	CQTURZKRMOURES-BYNJWEBRSA-N	479.452	2.940	30	40	JFEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319181	ZHXRJFXUVHROMU-IPCNLGOESA-N	467.613	2.698	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)c(C)c1	102509957	VMVDXCAUKYLRDR-ZHHPLPSFSA-N	466.534	2.853	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1C	102929288	HGADICIJARRUMR-ASBZNUFUSA-N	463.494	2.522	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1	409409162	TWFZEANHRQSIKA-WWLNLUSPSA-N	490.472	2.762	30	40	JFEB	
COC1CCN(C(=O)c2csc(Nc3cc([C@H]4CCCN(CC#N)C4)nc(C)n3)n2)CC1	585292981	BILUBGMRTVLTOH-INIZCTEOSA-N	455.588	2.939	30	40	JFEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9042218	MTRNUSFWVQFXDC-MOBKVPTQSA-N	452.507	2.988	30	40	JFEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	9158234	HBWZGXKRUQVUDT-YVTGISGXSA-N	457.580	2.822	30	40	JFEB	
CCc1cccc(-n2c(=O)/c(=C\c3cnn(C)c3)s/c2=C(/C#N)C(=O)c2ccccc2OC)c1	102700354	DZEOLDGOMYHYJD-CSCCTVEJSA-N	470.554	2.589	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409357205	HTXMUFPCJJANHQ-UHFFFAOYSA-N	478.377	2.997	30	40	JFEB	
O=C(O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407671	VFULEIWSOFWWBZ-FCIDVOKBSA-N	498.127	2.816	30	40	JFEB	
COC(=O)[C@H](CCONC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	1772715167	OUHOXRKKPRHWPP-ZDUSSCGKSA-N	490.554	2.780	30	40	JFEB	
CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	4761733	GJHONMYJTILUHR-RFVSGWPVSA-N	457.523	2.888	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193224	HAPCKRBBHIJKSW-UULLZXFKSA-N	487.556	2.837	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504090	MNXLYKPHVBMONM-IFLRXUOCSA-N	488.031	2.852	30	40	JFEB	
CN(C)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1Br	59418374	PQIXKEBIYMUDOH-HZHRSRAPSA-N	489.422	2.973	30	40	JFEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1O	100863070	CGSIJJPQQZYPCW-DHRITJCHSA-N	452.902	2.677	30	40	JFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313090	UJZWLTRXLQZGNH-XWFMMPOZSA-N	467.613	2.820	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	102711456	RAKUEHJFYGVKHY-HOGKFDNTSA-N	451.523	2.624	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	224838117	QTTWOHPIKVVQKF-LLVKDONJSA-N	457.559	2.826	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1C	408940221	BTADOHHMYOFDGW-SRAHDCGTSA-N	482.537	2.516	30	40	JFEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(OC)cc2)CC1	8871161	UIOFRSUKBLFXRR-NRFANRHFSA-N	451.552	2.819	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1OC	9302050	SDVZXQBKGZOESP-MOBKVPTQSA-N	470.522	2.749	30	40	JFEB	
COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1OC	13059020	UYJCOZUDIRFJTD-UHFFFAOYSA-N	467.569	2.755	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1	13692768	QMBLJXLDANENHU-OAQYLSRUSA-N	454.502	2.533	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(O)c1	20309583	HAWNNCYJYDMKTA-OAQYLSRUSA-N	486.521	2.567	30	40	JFEB	
COc1ccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)c2ccccc2F)cc1	102698695	ASVOQPIGTIIOLA-WRXXGNJUSA-N	457.486	2.828	30	40	JFEB	
O=C(OCC(Cl)(Cl)Cl)N1C2[C@@H]3O[C@H]3C([C@H]3O[C@H]23)N1C(=O)OCC(Cl)(Cl)Cl	103997283	AZKBNBVMYXXEGR-SDIAGKKTSA-N	490.938	2.818	30	40	JFEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O	1531385015	RFBPKZBXUUBKSU-MZJWZYIUSA-N	458.474	2.827	30	40	JFEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1[N+](=O)[O-]	2077147	BFMZYBAKXLIXTO-KGENOOAVSA-N	475.504	2.983	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)c(OC)c1	4765273	WARRYKJXSVMSHX-OTPBECDQSA-N	487.549	2.982	30	40	JFEB	
COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)cc(OC)c1OC	12888903	RDMACVGSFTVFHD-TWHMRZPUSA-N	485.489	2.933	30	40	JFEB	biogenic
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	16741092	RMCGGLUITZPNTN-BBVBSRCGSA-N	450.460	2.562	30	40	JFEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O	409186195	YPTRKOVCUOEELP-LICLKQGHSA-N	450.900	2.762	30	40	JFEB	
CC(=O)O[C@@H]1CC[C@]2(/C=N/O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@H]3CC[C@@]2(O)C1	504798674	XEZYOTFVCGERLI-LKHCKRQVSA-N	461.555	2.730	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(C)=O)c2)cc1OC	9344335	OAPVGVTXWYNTFW-SDJKLXFNSA-N	474.560	2.822	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	13722013	ZRQQRDKGUPCWFS-FQEVSTJZSA-N	456.543	2.584	30	40	JFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(I)cc1)C1=C(N2)c2ccccc2C1=O	35603570	HETNZWBHUCBBIF-HNNXBMFYSA-N	497.292	2.854	30	40	JFEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3I)C2=O)cc1	408529182	CJGJTNNYCINTSI-CYBMUJFWSA-N	463.231	2.901	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	20231839	WJXCQBCTLXXPLS-JOCHJYFZSA-N	498.532	2.624	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317480	WOBSIRWKUDNDAN-DGMLXKACSA-N	474.560	2.732	30	40	JFEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@@H]45)[C@H]3C2=O)cc1	101510921	PNHQYAARBFXBNH-UYRWNNBYSA-N	471.469	2.689	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1C	102929290	HGADICIJARRUMR-QOJBNDRUSA-N	463.494	2.522	30	40	JFEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccccc2I)C1=O	408532004	HUCSSSZNEJGSHK-NSHDSACASA-N	463.231	2.901	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)cc1	9046557	FCUKIAHXLYFWNU-HSZRJFAPSA-N	482.533	2.623	30	40	JFEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9324662	AAGAYKAWMHZXEV-HHHXNRCGSA-N	492.528	2.983	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nn3cc(-c4ccccc4)nc3s2)CC1	40050206	MZEPDARKEGAUTC-UHFFFAOYSA-N	450.549	2.840	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@H]42)cc1	101297512	ZGAWSJOVJMISDA-HEUOLSOISA-N	485.496	2.940	30	40	JFEB	
CC#CC(=O)N1CCC/C1=C1/N=C(c2ccc(C(=O)Nc3ccccn3)cc2)[C]2C(N)=NC=CN21	1560406063	IDQUTWXWSQSPFQ-UHFFFAOYSA-N	464.509	2.627	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	8827187	OJFYSPOAOYMJQB-QHCPKHFHSA-N	490.560	2.870	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	8913854	YMQRUWZDDSORAH-MRJHHRETSA-N	470.497	2.597	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	9177600	LLWAGVNWCBPDGA-NRFANRHFSA-N	497.548	2.735	30	40	JFEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12880372	XTKJCJCPPRSNNR-XNRGUGSRSA-N	462.587	2.635	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1	36633755	ZNBCZJNWZGUAEN-MOSHPQCFSA-N	464.579	2.557	30	40	JFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102868181	PNGVROHNFBIGLA-MOBKVPTQSA-N	484.936	2.865	30	40	JFEB	
CCOCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21	102920520	XGTHWUBMSOIJBI-MEFGMAGPSA-N	472.461	2.597	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	408919069	SHWWZKFGMAWRDL-WOJGMQOQSA-N	466.515	2.957	30	40	JFEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	8827541	TXEWORUBDXCKLW-MOSHPQCFSA-N	479.631	2.719	30	40	JFEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	9426999	ZZNUWCKDYGDSQI-IBGZPJMESA-N	457.552	2.800	30	40	JFEB	
CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	30880293	NFMLSKNMPXPGEL-FUDKSRODSA-N	460.644	2.759	30	40	JFEB	biogenic,in-vitro
N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccccc2OC(F)F)c(=O)n1Cc1ccccc1	102963591	DWYQQKZKAJCJAB-FIXAYNGVSA-N	481.524	2.685	30	40	JFEB	
Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(O)=NC2=S)c1	2177521	WDKFTCRFTLQEFF-LDADJPATSA-N	472.548	2.935	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)c2ccccc21	9557190	AOYNILLJBOWTMG-RUZDIDTESA-N	450.491	2.749	30	40	JFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18199047	UWDHPMUUXLXHHN-IQMFZBJNSA-N	491.504	2.757	30	40	JFEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	20546561	DIFYXSXLUXEWAH-QFIPXVFZSA-N	452.507	2.996	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	34706257	FDBWGZRAOYDOBP-XDCJIHQESA-N	495.528	2.986	30	40	JFEB	
Cc1cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	9235274	VLDBQVHFIDIEMQ-NFPAXOPASA-N	475.386	2.614	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	15609410	FOFKRWHOUZDGGI-UHFFFAOYSA-N	457.552	2.650	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	20064633	XMTKUFZLNPVYKI-HSZRJFAPSA-N	465.550	2.672	30	40	JFEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	57291774	GVXXEXKMTYGCRK-UHFFFAOYSA-N	476.562	2.974	30	40	JFEB	
COc1nc(N/N=C/c2ccc(-c3cc(C)cc([N+](=O)[O-])c3C)o2)nc(N2CCOCC2)n1	408718212	BMDWAJZFQHTHIT-WSDLNYQXSA-N	453.459	2.948	30	40	JFEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C	6003475	UVRUOGMAOOKEHN-XMGVQCCFSA-N	494.581	2.662	30	40	JFEB	biogenic,in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(C)c2ccccc23)cc1C	9557594	JYIKODCSPGVWSO-SANMLTNESA-N	462.502	2.915	30	40	JFEB	
C/C(=N\OCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1)c1ccc2c(c1)OCO2	9961214	UFLVICXFEYKUKB-CCVNUDIWSA-N	450.455	2.719	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	17179975	KZPDMTSVVBFDRM-DEOSSOPVSA-N	496.560	2.931	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1	18227827	LEKOKVKFMIFUIE-GOTYSUTNSA-N	479.555	2.880	30	40	JFEB	
O=C(c1ccccc1)c1ccc(/C(O)=N/S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)cc1	40129926	KDUNPSBETXJKHY-UHFFFAOYSA-N	462.483	2.848	30	40	JFEB	
N#Cc1ccc(N2CCC(C(=O)N3CCN(Cc4cn5cc(Cl)ccc5n4)CC3)CC2)nc1	62580832	ZPRLKFOYHLBARL-UHFFFAOYSA-N	463.973	2.815	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccc(OC)c1	408921390	BYCFUQNXWGIJKH-RNHBDSLOSA-N	489.553	2.709	30	40	JFEB	
Clc1cccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1	8872042	BQZDAJIRHGUYPO-BUVRLJJBSA-N	469.933	2.904	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9158117	XJALCCVJWRYGGO-XAYXJRQQSA-N	486.488	2.905	30	40	JFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C#N)C1	9391475	NHAJGNWCOZCXTH-UHFFFAOYSA-N	472.592	2.951	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	20561270	MASSNBWMOCDRDM-YHJVDBJQSA-N	473.522	2.506	30	40	JFEB	
N#CC1(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)CCCCCC1	32907158	JJPJJNPIRPKORE-UHFFFAOYSA-N	454.556	2.517	30	40	JFEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)C(=S)N1C	100499478	HFXHLPDJNAGFNF-RSFSRFMPSA-N	492.651	2.775	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O	118930660	ZWFYUBZSEAXTCZ-OKNABGGMSA-N	458.530	2.508	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1OC	222274583	ROZDEKYFYBLPDL-WLTMADMPSA-N	466.275	2.840	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1C	8738107	SFGRNKBKTACPQN-QFIPXVFZSA-N	451.523	2.699	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	8859282	ONJDMDTZYBCHBC-OAQYLSRUSA-N	456.495	2.516	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(C)c2ccccc23)cc1	9556806	FQQGYFLDWFCOQL-VWLOTQADSA-N	450.491	2.831	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)NCCc1ccccc1	10127227	YERGDTXQWRIXAD-UHFFFAOYSA-N	495.605	2.862	30	40	JFEB	
CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	14242538	ZNJCWZCHDMGTFW-UHFFFAOYSA-N	482.606	2.509	30	40	JFEB	
COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(S(N)(=O)=O)cc2)NC1=O	15931950	OHTLWBPZBNPARE-DHDCSXOGSA-N	468.354	2.997	30	40	JFEB	
COCCCn1c(=O)/c(=C/c2ccc(C(=O)OC)cc2)s/c1=C(/C#N)c1nc2ccccc2s1	105754067	MWNYJPZKLDTFRV-MUUSSLEPSA-N	491.594	2.894	30	40	JFEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)s1	223919783	QRAHUOALMRSLOP-UHFFFAOYSA-N	456.571	2.730	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	408593560	BKMFROLARAYPGI-IBGZPJMESA-N	485.541	2.806	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1	1789987	CWZWFKCXDTZMFT-LJJBLSSYSA-N	476.554	2.982	30	40	JFEB	
C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Br)cc1	3379972	XAXLPEJELGAITO-OAHLLOKOSA-N	485.429	2.631	30	40	JFEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1	13638218	IPLPDWPFXQKVBM-VCHYOVAHSA-N	457.375	2.726	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(O)c1	20309401	SXDRMXVQXRMAEG-QFIPXVFZSA-N	470.497	2.841	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20310518	HUBFJYBRQSWHCY-QHCPKHFHSA-N	482.533	2.628	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	32504749	UEOMPKBNBWJUSF-ZBMNEDONSA-N	460.577	2.544	30	40	JFEB	
CCN(C/C(O)=N/c1sc2c(c1C#N)CC[C@@H](C)C2)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82055715	RMCIQECYKSOXBV-ZIAGYGMSSA-N	452.602	2.798	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1C	102528967	BDLNBUINEUNJHU-PGVNHDJNSA-N	469.538	2.800	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409408231	WZLDHGZFKUCRHP-YMJGMLMDSA-N	491.338	2.929	30	40	JFEB	
N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)N3CCC(N4CCOCC4)CC3)cs2)n1	585293500	IHGXOGVWWOFKQO-OAQYLSRUSA-N	481.626	2.879	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	8738428	JVKBZKZTGHIJDY-YDJIHCHBSA-N	458.486	2.835	30	40	JFEB	
Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9305960	UFDWDPUQKYGNAJ-KAZIQSSLSA-N	453.586	2.510	30	40	JFEB	
C=CCSc1ccccc1NC(=O)CN(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	40050851	UGMSANYCUZBGNN-UHFFFAOYSA-N	495.605	2.537	30	40	JFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222781870	GSZDDTNKKIWQEE-SFHVURJKSA-N	478.014	2.821	30	40	JFEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccccc1I	408529872	DICKPCAFYYTZPN-OHTBPHCPSA-N	451.264	2.877	30	40	JFEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	3420451	SOCXANUEIPODQH-MBVDDHJVSA-N	497.360	2.925	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1C	12759013	SFGRNKBKTACPQN-JOCHJYFZSA-N	451.523	2.699	30	40	JFEB	
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1)c1ccccc1	13811323	HKVZZLLBPLHTEG-SCZRAFDVSA-N	452.539	2.674	30	40	JFEB	
COc1ccccc1CN/N=C/c1cc(I)c(OCC(=O)O)c(OC)c1	20763111	WGXBKJXHABAROS-AWQFTUOYSA-N	470.263	2.896	30	40	JFEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CCCC1	34858773	HNGANXZGNGBZDR-UHFFFAOYSA-N	478.924	2.618	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	100937884	QSSVANJFJPZITM-CJOMHGBRSA-N	450.460	2.562	30	40	JFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101317221	ROVXNKUFXIBVFZ-BDOMAPNXSA-N	481.640	2.938	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)c1	102704145	LSUAWZZJGAILAM-SBONIWPVSA-N	460.577	2.657	30	40	JFEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409361264	QZDAIGKPMICOMV-SNVBAGLBSA-N	491.254	2.595	30	40	JFEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccccc1	409409413	VCTLUVXKRQLTCX-WWLNLUSPSA-N	460.446	2.753	30	40	JFEB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	1081804360	KFPFFDLIYFQCKZ-DEFALTHMSA-N	483.473	2.573	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C	8834954	FAAWSARABSBPKN-JOCHJYFZSA-N	499.539	2.858	30	40	JFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	8990641	YASFCQVGJHZYMW-ODKNCQNMSA-N	458.517	2.533	30	40	JFEB	
C[C@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	9883317	GLKZHKPLCDJVSS-RGVLXDRISA-N	461.565	2.728	30	40	JFEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OCC#N	36624086	FYRPDMBMHJMJGV-AWEZNQCLSA-N	457.293	2.584	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Cl)c1	102800103	UGEMQLFVTWLEIH-WOOAAIBNSA-N	478.954	2.658	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409065692	IVQPRHGPCRDRBY-UHFFFAOYSA-N	453.476	2.825	30	40	JFEB	
CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	9373706	KXKVHSIZFSBOBE-FSLHIAPTSA-N	493.560	2.643	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	16735135	XFKCRSJLXCXBQI-KSFYIVLOSA-N	467.474	2.929	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32504196	AWMZZSCRDQMJMV-NSUIDEHESA-N	460.577	2.856	30	40	JFEB	
C=CCn1c(=O)/c(=C\c2ccccn2)s/c1=C(C#N)/C(O)=N/c1ccc(OC)c(Cl)c1	34807587	IJVSOPZWOCGMAH-HXGVYNGWSA-N	452.923	2.944	30	40	JFEB	
N/C(Cc1ccccc1Cl)=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	48353917	ACZPSWMOIFPLDV-UHFFFAOYSA-N	450.948	2.595	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102652942	QCDIWFKITDXXJT-IUOUCKIRSA-N	464.518	2.780	30	40	JFEB	
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1	9378733	FBMNUVLNDYHSIL-UHFFFAOYSA-N	454.552	2.822	30	40	JFEB	
C=CCn1c(Cc2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)n[nH]c1=S	26042532	IEYLWNSKPQERBU-UHFFFAOYSA-N	453.553	2.982	30	40	JFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507830	QRGFNBMWIOIBNL-XXDZYSKCSA-N	458.561	2.563	30	40	JFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973144	MBUVPTUCGXRVFP-AOMYARPXSA-N	453.567	2.794	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1OC	101300231	ADIVBDHCOBZHBD-KSWXUPCASA-N	489.619	2.614	30	40	JFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cccc([N+](=O)[O-])c1	408534979	NEHKEGHRMMKMMS-CQSZACIVSA-N	478.202	2.801	30	40	JFEB	
CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)cc2)o1	408798326	HSBPJPCWVIRMFX-WOJGMQOQSA-N	472.881	2.990	30	40	JFEB	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	8382352	BUBXHOXEGBNWPX-PDUSVVASSA-N	494.581	2.776	30	40	JFEB	biogenic,in-vitro
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13074100	UGIGMLLNIVRIOC-UHFFFAOYSA-N	468.535	2.562	30	40	JFEB	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccc(OC)c(OC)c2)c1=N	101035895	SKHFPOUQUCMZHY-UHFFFAOYSA-N	473.533	2.613	30	40	JFEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	3420448	SOCXANUEIPODQH-RGDDUWESSA-N	497.360	2.925	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	8836896	MPJWQSRRICYCMM-FGGAIWKESA-N	491.525	2.881	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	9041062	USNVCLDDTWAWMI-JBCNATCCSA-N	469.469	2.878	30	40	JFEB	
CSc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c2c(c1C#N)CC(C)(C)OC2	95479854	AVNCRTDRFAWRDV-UHFFFAOYSA-N	455.584	2.558	30	40	JFEB	
CC(C)OCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3ccccc3nc21	102562413	UEOMGQLRYCEDTP-SLMZUGIISA-N	486.488	2.985	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1	102883411	JFLRKWGCMGBSFO-COUQNMRISA-N	478.524	2.926	30	40	JFEB	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257617612	XAEUKOBJPRGERY-FIVPZVLXSA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(C)=O	408764193	WIXYROSYZNTOFK-VXLYETTFSA-N	488.303	2.846	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8904769	OOIUIENPWARWHM-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)N2CCCC2)cc1	9494813	SOXNRTXAFXXNTL-VWLOTQADSA-N	496.633	2.921	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1	9634337	ZXPKEYCOZGMLSU-NRFANRHFSA-N	488.569	2.597	30	40	JFEB	
C=CCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N(C)C)cc1	15230920	DWBYLFMAYASIBI-IWIPYMOSSA-N	468.608	2.774	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	20562021	PAZGABQQAFMYLM-JBZDTAIVSA-N	473.522	2.506	30	40	JFEB	
Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c1	22393842	KQULHDJGXIYNNY-OAQYLSRUSA-N	493.568	2.708	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@H]45)[C@H]3C2=O)cc1	100204899	CYYRCAGFNPTTNN-VWBQFJCQSA-N	485.496	2.940	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	102714248	KTBQDHACYUVVFP-MOBKVPTQSA-N	480.517	2.618	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	102880867	LBXPEMMAPGZIPN-QOJBNDRUSA-N	484.509	2.700	30	40	JFEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2c(F)c(F)c(F)c(F)c2F)cc1)N1CCOCC1	3246308	OVSFSEOABCQEDB-PGGKNCGUSA-N	494.467	2.724	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	4766278	JQVJNXWRJGKHCQ-FSJXIACGSA-N	495.528	2.904	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc2c(c1)OCO2	6143611	VAMYHHOGXQALSS-QFIPXVFZSA-N	450.491	2.716	30	40	JFEB	
COc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1S(=O)(=O)N1CCCC1	13148320	ZECBWECKIXWCTA-UHFFFAOYSA-N	477.926	2.800	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	16741339	GUZNHLIWXWPRGM-QFIPXVFZSA-N	468.481	2.507	30	40	JFEB	
N#Cc1ccc([C@@H](c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	23968249	FXINELQUOCZTDS-SANMLTNESA-N	492.583	2.950	30	40	JFEB	
C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(C)C(=S)N1c1ccccc1	100500047	CLPAFGKKVIFOLH-SVJWQLCWSA-N	484.672	2.853	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409408805	RQLHINZQUHLAIR-BIPCEHGGSA-N	479.405	2.840	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1	1811271	BWJAMXIUFOKUKG-MNJKBJKMSA-N	476.554	2.982	30	40	JFEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C[C@@H](C)O1	4328160	QHNOUQJNDDRBIG-JFIYKMOQSA-N	459.506	2.896	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	6498921	ITYLJELEVJAONS-HHHXNRCGSA-N	490.512	2.759	30	40	JFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	8896680	BUNBHTQBOKREJJ-GOSISDBHSA-N	472.523	2.579	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nnc12	9441152	FVXPQRSHPNCOKK-UHFFFAOYSA-N	461.463	2.741	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	19800525	UXMHBVGAKWSOKJ-VFJWVMJUSA-N	485.565	2.701	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311010	BKXWTSNVPCYDNU-ZAYWPSNGSA-N	470.878	2.825	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1C	102520372	VBVOVFYFUIOYCT-ASBZNUFUSA-N	454.527	2.577	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)c1	102748738	NGISWSCUEBKTQR-MRJHHRETSA-N	458.486	2.835	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1	102897242	UKZFIWVCJLKRPK-IBOXJLQUSA-N	452.326	2.941	30	40	JFEB	
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	255280514	XIMQDJNNBMWDIH-VHPIRQCPSA-N	476.610	2.897	30	40	JFEB	biogenic,in-vitro
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	8739431	NMBPXULNFAWCPU-QFIPXVFZSA-N	451.523	2.781	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)c1	11913837	GYZULWFSAKSPFS-FOIQADDNSA-N	459.495	2.990	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	20280787	RWNHESTXCDDWHB-OAQYLSRUSA-N	485.537	2.620	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCN4CCOCC4)c3)c(=O)c2c1	20734467	RKXVJTGGFBMZGU-UHFFFAOYSA-N	462.550	2.711	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	33733841	HAFAJFZVOBVYHR-PGMHBOJBSA-N	484.531	2.758	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1C	102513203	COMAMCHQAHVKIU-PGVNHDJNSA-N	469.538	2.800	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102615677	WEUANNTYHUDPEW-HOGKFDNTSA-N	482.508	2.756	30	40	JFEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N3C(=O)CSC3=S)cc2)cc1[N+](=O)[O-]	409338813	BMTNBCGYVYSOSM-GIJQJNRQSA-N	451.507	2.865	30	40	JFEB	
CN1/C(=C\C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)(C)c2ccccc21	18046771	MOJRFQOLKCSWRP-KQWNVCNZSA-N	484.574	2.745	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	20169174	KDVNIXAUVRVGPH-GNSUPJDDSA-N	470.566	2.945	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1C	102533255	WJXQYJWWNFVJQJ-ZHHPLPSFSA-N	466.534	2.853	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1	224741660	WMHATDZVDHRFPU-LLVKDONJSA-N	458.587	2.627	30	40	JFEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC	409033628	MJYLIIXLWPIBMT-HWYOBBEWSA-N	488.565	2.819	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	3631518	MHDCRPPPCYERIO-DKIOLRDMSA-N	473.522	2.889	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nnc12	9315157	LCIGVWVDWDCUMY-UHFFFAOYSA-N	497.602	2.543	30	40	JFEB	
CN(CCC#N)C(=O)COC(=O)COc1c(I)cc(Cl)c2cccnc12	12883257	MXUOCICLNUHSGK-UHFFFAOYSA-N	487.681	2.787	30	40	JFEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408742274	QMQQZYHGODSFCO-KEGHGJGQSA-N	462.831	2.618	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102539614	WVXLPGQOAQUKON-NHFXJNLRSA-N	470.547	2.679	30	40	JFEB	
C[C@H](O/N=C/c1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8685551	HVBWWUQWSQXHJO-BGHCKBSUSA-N	483.493	2.687	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1	9030339	PQLGOGXYGPXIOV-RNHBDSLOSA-N	476.554	2.982	30	40	JFEB	
N#Cc1c(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)n[nH]c1N	9337008	LFGHAPPZYQORHE-UHFFFAOYSA-N	498.996	2.627	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cnn1-c1ccccc1	102863504	ZEPSFJNUZMCILZ-NXLSWJSLSA-N	472.545	2.935	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	2306621	JIEJGGNHQILCNX-FEYWKWKCSA-N	497.576	2.867	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	8740737	KCQVCQUDAVLPPT-JBCNATCCSA-N	470.522	2.704	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1	9470696	LIDIIXZQNREIDA-FQEVSTJZSA-N	456.451	2.581	30	40	JFEB	
COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1OCC#N	11122147	DBFYYCBMRKIDIL-FLUIGGAXSA-N	491.422	2.715	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)c1	13730166	PPKHCGDDNLXMFG-OAQYLSRUSA-N	458.486	2.991	30	40	JFEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1	33439073	GZUFPKNRNJADLR-UHFFFAOYSA-N	472.596	2.941	30	40	JFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101303585	ABDQLHXRZDLYPM-SQMCUVOGSA-N	474.004	2.775	30	40	JFEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1\SC(=S)N(CC)C1=O	102154290	HMDQWZUEBXSPHJ-IKBKFCNISA-N	491.685	2.791	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102368844	HJIKVZBSCRXZAB-AYWGPLOBSA-N	494.548	2.709	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C)cc1	408943177	FGPJJZHRWCZUHP-SRAHDCGTSA-N	482.537	2.516	30	40	JFEB	
C[C@@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)Nc1cccc(C#N)c1	11052989	BZBMIJJNEXBRGY-CYBMUJFWSA-N	487.442	2.802	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2cc(OC)ccc2OC)cc1	102895367	MTWHSPAEJRKCAE-MOBKVPTQSA-N	471.506	2.533	30	40	JFEB	
COc1ccc(CCN(C)c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)cc1OC	12641818	ZWFVZLUHYYMVHB-UHFFFAOYSA-N	468.539	2.539	30	40	JFEB	
O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@@H](CC(=O)c2ccc(Br)cc2)S1	16737627	LPIFHUSRQVVDIR-OAHLLOKOSA-N	457.309	2.966	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316017	PXAOIHJGJKXLJY-NMYYYKRWSA-N	481.777	2.569	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102528548	JSYGTPBVTGBPKL-HOGKFDNTSA-N	481.505	2.666	30	40	JFEB	
CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9282964	WAFAKPVJEJMXGD-UHFFFAOYSA-N	457.552	2.649	30	40	JFEB	
CN(C)c1ccc(/C=N\c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1	17300172	PCVMQTPSGLVYNX-JAIQZWGSSA-N	450.494	2.855	30	40	JFEB	
O=C1/C(=C/c2ccc(Br)cc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	19371062	ALWNETSKTSQGRI-MOSHPQCFSA-N	459.340	2.881	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639194	AXIYJOXCFNDCQQ-YBZSAHNDSA-N	491.994	2.995	30	40	JFEB	
CN(C)c1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408535383	NWHZRRWBYXXXTN-INIZCTEOSA-N	476.274	2.959	30	40	JFEB	
C=CCn1c(C2CC2)nn(CN(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1=S	12889307	CATYQIJSINUYOH-KRWDZBQOSA-N	450.634	2.740	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	18101440	MYPFYLNGLKHMFN-JOCHJYFZSA-N	452.507	2.614	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c(OC)c1	20219248	SNQDYWJCDLCVSY-JOCHJYFZSA-N	468.506	2.615	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1C	103596092	ZAXYJMUGFDYMOA-PGVNHDJNSA-N	469.538	2.800	30	40	JFEB	
COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9354874	UHCQADDXTOPJPP-FQEVSTJZSA-N	462.529	2.855	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9470865	HWRVTMNZDUIVFW-HXUWFJFHSA-N	456.451	2.581	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@]34C(=O)N(C)c3ccccc34)ccc2O1	19861532	DDWDKADYHIYZIP-JWIGPWBQSA-N	475.545	2.671	30	40	JFEB	
CC[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1CCc2ccccc2C1	29911045	KGVJXZISAWJFKT-XMMPIXPASA-N	480.634	2.912	30	40	JFEB	
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)c1OC	54333111	GROORNNTALFKHM-GTNUZRKBSA-N	471.531	2.967	30	40	JFEB	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	118936585	RUVPNJSJTWTANE-WRSVRYMGSA-N	486.605	2.754	30	40	JFEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(I)cc1	408538063	YTTCSSRTMLALFL-GVARAGBVSA-N	451.264	2.877	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1OC	4042432	FOCVWFVQPHKGNH-LJQANCHMSA-N	487.578	2.688	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCN1CCOCC1	20310370	DLAHGFJFUPUDOI-OAQYLSRUSA-N	472.925	2.965	30	40	JFEB	
Cc1nc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#Cc4ccccn4)c3)CC2)cn1C	58115531	XXHUNKYDNWBGFF-UHFFFAOYSA-N	463.563	2.563	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3c(F)cccc3Cl)n2Cc2ccccc2F)n(C)c1=O	96306650	YMURXYHCODWQKF-KIBLKLHPSA-N	458.856	2.860	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	101287542	SBKJWHBHHUDOIC-AYWGPLOBSA-N	464.518	2.711	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1Cl	102927204	ZBVQSOUORJJIFH-JBCNATCCSA-N	471.941	2.888	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	103965383	NFLQSSIXHZMOIV-IAMBOQNYSA-N	499.564	2.809	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)NC1=S	408901772	BYOJFSWTIDBEOU-GZTJUZNOSA-N	453.476	2.995	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	409068956	UXVBNKCPUGXNRS-UHFFFAOYSA-N	450.447	2.840	30	40	JFEB	
C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)NC(=N)S[C@@]4(COC)C[C@H]43)c2)cn1	1776028933	IPUJINDWAGRAHN-KNXBSLHKSA-N	473.505	2.911	30	40	JFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F	2335608	ACBQVTXYPJOGLH-QKKBWIMNSA-N	451.445	2.777	30	40	JFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	8982449	UZYNUDIFANNQAX-NRFANRHFSA-N	451.479	2.814	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(OC)c2)cc1	9344741	TWQWMLUDVGJREM-PWQQTYEBSA-N	462.549	2.628	30	40	JFEB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)OCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	226857584	AOKIAGFPUOIRMM-UHFFFAOYSA-N	484.442	2.756	30	40	JFEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	409070274	NSSVPUOXRAEJLL-XSFVSMFZSA-N	474.469	2.889	30	40	JFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101317223	ROVXNKUFXIBVFZ-IQBMLBPBSA-N	481.640	2.938	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	102552994	YFCMRWWXVDSNMH-FSLHIAPTSA-N	477.561	2.979	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8838059	HATWPXDSYJIXIK-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
N#Cc1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCCC2	16011934	KYQUUXLZAPMMIF-XVIHEJCXSA-N	458.543	2.930	30	40	JFEB	
CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(/C(O)=N/c2nncs2)cn3C2CC2)CC1	32616681	SJFCHPOBKOKTFX-UHFFFAOYSA-N	456.503	2.632	30	40	JFEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319177	ZHXRJFXUVHROMU-MVMOUZJFSA-N	467.613	2.698	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F	102514767	OLODLXDHEKSNSW-COUQNMRISA-N	478.524	2.926	30	40	JFEB	
CN1/C(=C\C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)C(C)(C)c2ccccc21	102907750	OCSAKQIEBBEZLN-UCQKPKSFSA-N	483.590	2.829	30	40	JFEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\n2cnc3sc4c(c3c2=O)CCCC4)CC1	409004517	AJKQUEJSELVURB-CFRMEGHHSA-N	452.540	2.879	30	40	JFEB	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)OCC=C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4237009	FKKMSGRVAXRTEF-FJPMOXAOSA-N	475.611	2.775	30	40	JFEB	biogenic,in-vitro
O=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14676632	OAUHTHWSFNDKHZ-UHFFFAOYSA-N	499.622	2.703	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C	23658001	LZAZYTZNHWAZAC-AXLWCPOOSA-N	467.613	2.604	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1OC	101307148	CKSGSGPMIWHVKL-DYHBWZHGSA-N	476.576	2.557	30	40	JFEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@@]2(O)[C@H](C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@H]2C(C)(C)[C@]21OC(C)=O	252505305	KFNWMXLJLRPJCL-GGJRGFDPSA-N	472.578	2.903	30	40	JFEB	biogenic,in-vitro
CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1	9470750	HYKFYJVZCZHGGQ-FQEVSTJZSA-N	456.451	2.581	30	40	JFEB	
C#CCNC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccccc1Cl	9965005	CWGVWXVAATWAIB-UHFFFAOYSA-N	455.923	2.726	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	15952773	HGGGZLZVLVAKKF-HKUYNNGSSA-N	489.933	2.892	30	40	JFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20082572	ZBYMYSXSRDYFGW-HSZRJFAPSA-N	482.533	2.710	30	40	JFEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20193160	FCPDCENFXMJOIT-DEOSSOPVSA-N	492.528	2.891	30	40	JFEB	
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1	67342067	DWUQXMWBPUMGAQ-SFTDATJTSA-N	488.610	2.586	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102540450	AQBNEYLMTVFYSQ-YDJIHCHBSA-N	499.589	2.691	30	40	JFEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC	409061464	XKNPDJUWTRVIRV-UYRXBGFRSA-N	466.515	2.863	30	40	JFEB	
COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)N1CCCC1	9846589	GFELKNFYQOWMOU-DEOSSOPVSA-N	496.633	2.921	30	40	JFEB	
CCOC(=O)/C(=C\c1cc(Cl)c(O)c(OCC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	13041986	SKQZIMZTLPWSHK-DHDCSXOGSA-N	493.921	2.805	30	40	JFEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC	13757885	IRWBYVDVNBTPRD-NDENLUEZSA-N	451.504	2.956	30	40	JFEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	16750627	MUQRUAHXVSSCBA-XMMPIXPASA-N	478.545	2.931	30	40	JFEB	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@@]32O)C1=O	31351601	JAMGGIDPOXFRAM-XASYBOBESA-N	466.574	2.753	30	40	JFEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)nc3-c3ccc(C#N)cc3)CC2)c1	58182266	SVUPKOOQNVAIOR-UHFFFAOYSA-N	450.568	2.706	30	40	JFEB	
COc1cc([C@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408730498	GWGIASYDHSPEOZ-HXUWFJFHSA-N	455.427	2.827	30	40	JFEB	
O=C(c1ccc(Cl)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccc2)CC1	9529940	DAGKVQFRDHNEHB-PMACEKPBSA-N	491.038	2.792	30	40	JFEB	
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2cccs2)c(O)c1	12490992	ZTPQBFHOFAVTBH-KBOKABMXSA-N	458.536	2.525	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)cc2C1=O	16281225	CTYBXWBHCHKKOS-FQEVSTJZSA-N	464.449	2.986	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191559	VOCIVUJNBIMZOD-UHFFFAOYSA-N	469.498	2.962	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	102862354	GXMFIJYAZCAJAL-COUQNMRISA-N	490.560	2.714	30	40	JFEB	
CN1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1	118915712	FMTCXQTXVCANEY-YKZQPAGOSA-N	487.637	2.674	30	40	JFEB	in-vitro
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1	408729840	JTWWPFRYQPNFOH-FNUHDPNESA-N	450.516	2.547	30	40	JFEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21	1889219	GHKWPKUKOQRFLH-ZCXUNETKSA-N	452.379	2.556	30	40	JFEB	
CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)NC1(C#N)CCCCC1	12914210	OQSCGJXSROVWCO-SFHVURJKSA-N	464.906	2.888	30	40	JFEB	
COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)cc2OC)cc1	15224536	LHZMAPUBBLWXCL-VWLOTQADSA-N	481.505	2.687	30	40	JFEB	
Cn1ncc2c(SCC(=O)Nc3c(C#N)c4c(n3C[C@@H]3CCCO3)CCCC4)ncnc21	33144724	KKEOELCXEHBUCW-AWEZNQCLSA-N	451.556	2.825	30	40	JFEB	
COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)c1OC	36593024	GROORNNTALFKHM-MZYRPWKCSA-N	471.531	2.967	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(N)=O	409409209	UKVAYFCCAGEFGL-FCIDVOKBSA-N	496.745	2.506	30	40	JFEB	
Cn1c([C@@H](C#N)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nc2ccccc21	6134559	MDTKQJHETJHBLN-INIZCTEOSA-N	458.927	2.738	30	40	JFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1	13550337	IWMRNEKEUBONNS-HXUWFJFHSA-N	453.451	2.506	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	19833466	JIEJGGNHQILCNX-UGUGFTGJSA-N	497.576	2.867	30	40	JFEB	
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1	32815346	JEIRGCDPOXMMIG-YZSQISJMSA-N	459.554	2.579	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102693203	CMIJIHGLRKAHRK-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408565745	MCBRSYUDSLHVPX-DLVCFXQMSA-N	456.296	2.983	30	40	JFEB	
CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)cc2)o1	408874729	FXIPBEQUVPRWDC-XDHOZWIPSA-N	452.463	2.645	30	40	JFEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9158773	UEOMGQLRYCEDTP-XAYXJRQQSA-N	486.488	2.985	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13630113	GHAOPEFWAWKIKB-QFWMQHCXSA-N	480.615	2.776	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20218920	CHETVAAFMQOBOM-ZUTVHTERSA-N	452.507	2.988	30	40	JFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2csc(-c3ccco3)n2)CC1	22989981	WGMRDNMISRVQLT-UHFFFAOYSA-N	451.552	2.857	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(CCO)C[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	95117218	VSNVGGOIXLITST-IBGZPJMESA-N	466.559	2.789	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	102369157	ZWCHLDNOQDBQAO-MOBKVPTQSA-N	451.523	2.623	30	40	JFEB	
COC(=O)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)cc1	408720945	HHPCANCCODFRAJ-FBHDLOMBSA-N	468.271	2.595	30	40	JFEB	
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1	409040405	UCOWTCUKDCMEKA-HWYOBBEWSA-N	458.539	2.810	30	40	JFEB	
COc1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc(N2CCOCC2)n1	16248182	BGWANURRVMDOIN-SRZZPIQSSA-N	459.850	2.984	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	102483155	JWIAIMNOLBKQRX-ASBZNUFUSA-N	463.494	2.843	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	9160305	FTGHGMHZKLUYHG-HSZRJFAPSA-N	460.534	2.943	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\NN=C(c2c[nH]c(C(=O)N3CCCC3)c2)CS1	12543153	WLLAQUSSKYXMCS-UHFFFAOYSA-N	474.612	2.538	30	40	JFEB	
N#Cc1c(NC(=O)COC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)sc2c1CCCCC2	13131236	ACYGHNNXSSYSJV-RUZDIDTESA-N	492.557	2.764	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634149	QKJUYPIEAVOXFA-NUQINZOXSA-N	474.004	2.856	30	40	JFEB	
CCOC(=O)c1c(O)n(/N=C/c2cccc(F)c2)n[n+]1CC(=O)c1ccc(Br)cc1	33436128	ANZKYJXFHQKTED-FOKLQQMPSA-O	476.282	2.720	30	40	JFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895831	JFMPXRVWYKHLIK-LRWZUSMTSA-N	465.528	2.872	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309288	IKQOOPCTBTUNFI-JLBSRVSVSA-N	483.612	2.602	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(I)cc1	102523397	UZRPXFAGHVQERQ-DPEHCCBOSA-N	453.232	2.952	30	40	JFEB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(OCC#N)cc6)[C@H]54)[C@H]3C2=O)cc1	103023671	PNHQYAARBFXBNH-KVESWXSYSA-N	471.469	2.689	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1	208491777	ABNXMONHFZAFNW-LUDQZLGDSA-N	464.568	2.872	30	40	JFEB	
C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1	4237010	AITXTPXSFGPIRW-FJPMOXAOSA-N	493.626	2.542	30	40	JFEB	biogenic,in-vitro
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O	6576663	YFNQXFWZDSWJQG-YRXQGLPXSA-N	452.301	2.809	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8900517	QWLBXXWIAGHYDK-QHCPKHFHSA-N	494.544	2.782	30	40	JFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1OC	16742173	SSOPPPUJKMOYCX-FQEVSTJZSA-N	455.463	2.700	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102532208	VTPLJTQAJRCVHY-LFVOPCPISA-N	487.578	2.531	30	40	JFEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408531419	GVRPHAOMZLEHJX-AWEZNQCLSA-N	491.241	2.679	30	40	JFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	9302815	MSGNFWHQNNQTBM-LDWQBRBQSA-N	450.925	2.984	30	40	JFEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCN3CCOCC3)C2=O)c1	9440284	ZPMCCDCDCUNCGJ-PSCYQSDVSA-N	498.605	2.996	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(OC)c(OC)c1	9582923	UJMKYEOFHFASJN-UHFFFAOYSA-N	489.579	2.527	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1	20309768	RALOYTJAHCLDAA-FQEVSTJZSA-N	455.467	2.839	30	40	JFEB	
COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)c1OC	36593022	GROORNNTALFKHM-YEWRBRKMSA-N	471.531	2.967	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	38204939	OMSVBNHOQILTBS-OSPHWJPCSA-N	478.545	2.929	30	40	JFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1	408730697	UCXCBFULOGTFMV-RQLGBQGVSA-N	464.543	2.850	30	40	JFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1c(O)ccc2ccccc12	9139141	POTDPNXFQDYDSE-HYARGMPZSA-N	456.480	2.921	30	40	JFEB	
N/C(=N\S(=O)(=O)c1ccc(N)cc1)NC(=O)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1	21487191	MMSRMTRNRXUOEM-ZHZULCJRSA-N	497.964	2.513	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32501469	NSACYLDWBVSWSG-QPBJCBRQSA-N	458.605	2.886	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1OC	32504678	KULAMLLUSLJQKM-PTOKGBLOSA-N	464.540	2.687	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507780	FAWLKHRZHOUWQW-FCKOFNPBSA-N	478.979	2.908	30	40	JFEB	
COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803916	OPULJVNWBALOKR-UOEVCUDDSA-N	455.463	2.550	30	40	JFEB	
C=C1[C@@H](C(=O)Nc2ccccc2N2CCOCC2)[C@@H]1C(=O)Nc1ccccc1N1CCOCC1	858510	YTDQRPUWUIFCHJ-DNQXCXABSA-N	462.550	2.739	30	40	JFEB	
CCOC(=O)c1[nH]c(CO/N=C/C(=O)Nc2ccc3c(c2)OCCO3)c(C(=O)OCC)c1C	9442753	WESNXAVUZPXPIC-FOKLQQMPSA-N	459.455	2.589	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1	20309386	HFYRFZAUEAGKJE-QFIPXVFZSA-N	497.504	2.610	30	40	JFEB	
COC(=O)c1ccccc1[C@H]1O[C@H](OS(C)(=O)=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1	87493303	ZLEQZNIEUCIYQS-GPMSIDNRSA-N	456.419	2.708	30	40	JFEB	
CCOCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919116	XYQAOLSWURMGJD-SLMZUGIISA-N	486.488	2.905	30	40	JFEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	257345494	WJOHZNCJWYWUJD-KTRXAMQHSA-N	494.531	2.938	30	40	JFEB	
CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C)O1	5810385	UPVTZWFGRUWONI-XEKGUZQTSA-N	451.453	2.676	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	9339980	BLKJMXXWCUHUDW-NHFXJNLRSA-N	455.467	2.595	30	40	JFEB	
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	10035505	QQPZLNQELDSGFK-UHFFFAOYSA-N	484.578	2.587	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1C	102487112	LNPKHQHPVWKACR-WENBPLFZSA-N	452.467	2.720	30	40	JFEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/N=N\c2ccccc2C(=O)O)cc1	104184904	VFDIQCPKTDCVOZ-MRCUWXFGSA-N	485.540	2.559	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)O	408849160	VKRSNWWNSQHDFF-XNTDXEJSSA-N	454.410	2.693	30	40	JFEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1	1746174	FKAUHXUEQUZVJT-STZFKDTASA-N	469.526	2.785	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9123809	BWVHGFFFBRRXBY-RQKLXHBASA-N	489.413	2.922	30	40	JFEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1	11345088	ADHKUTUKEVFQRA-OFFHKIPUSA-N	473.404	2.831	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312715	JZBWRLLXIOEVRS-NSARFRHESA-N	460.577	2.938	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	9045497	GXJHMKYOYIAUPX-VOSMRYOYSA-N	491.525	2.881	30	40	JFEB	
N#Cc1ccsc1NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	35399826	QYUXMDLQRDRUNC-UHFFFAOYSA-N	454.943	2.580	30	40	JFEB	
C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nnc1[C@@H]1CCS(=O)(=O)C1	39996358	VVSUTTFGYIGFLE-GFCCVEGCSA-N	477.637	2.835	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302884	YNANAQQKNIRQAE-DMPGYWOPSA-N	474.604	2.586	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	102727647	MBVHDFYZQHUUNV-MOBKVPTQSA-N	451.523	2.624	30	40	JFEB	
C(=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)\c1ccc(N2CCOCC2)cc1	6446290	IWEYKJQVMAYGKH-ZXVVBBHZSA-N	474.569	2.603	30	40	JFEB	
COc1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)ccc1NC(C)=O	13042471	DSZBQEJASIPOIF-UHFFFAOYSA-N	494.595	2.705	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1C	24147248	AVHXMRNWTYOEKG-AREMUKBSSA-N	463.534	2.664	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312713	SABSITNMEZBXFG-PFXHXHRVSA-N	464.540	2.687	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)c(C)c1	102509946	VMVDXCAUKYLRDR-AYWGPLOBSA-N	466.534	2.853	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1OC	102862778	SOWOJKCLRXOKQG-AYWGPLOBSA-N	484.524	2.987	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OC	408919203	UTYWAUCTOPBGOS-GXDHUFHOSA-N	453.257	2.981	30	40	JFEB	
Cn1cnnc1Sc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1[N+](=O)[O-]	9613254	AFXOJIMUHLFGLQ-INIZCTEOSA-N	453.488	2.519	30	40	JFEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	9634594	AGEHEWUKXZXKCP-UHFFFAOYSA-N	450.407	2.845	30	40	JFEB	
Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc([N+](=O)[O-])ccc21	11726407	GZKUPWDGDMZIRM-DARPEHSRSA-N	498.546	2.707	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	16741089	RMCGGLUITZPNTN-WVTFGQHQSA-N	450.460	2.562	30	40	JFEB	
Cc1ccccc1CN1CCN(C(=O)CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)CC1	95948503	ATLLPFKCSUWYRP-UHFFFAOYSA-N	474.565	2.581	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	4328448	DJBLSQCVELBQEJ-HXUWFJFHSA-N	472.549	2.874	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccc(Br)cc2)n(C)c1=O	8682469	HXJQHCKHKPZXKV-UFFVCSGVSA-N	473.356	2.752	30	40	JFEB	
CSCC[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8790352	BETFBNMBDGAYED-PADWCVLASA-N	471.487	2.733	30	40	JFEB	biogenic
CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)c2ccccc2)CC1	15930358	OZBBPCAWAWIKND-ZXVVBBHZSA-N	490.564	2.903	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc2ccccc2c1O	20309135	GPWJQMZSMHVIPS-JOCHJYFZSA-N	459.502	2.851	30	40	JFEB	
Cc1oc2cc(OCC(=O)ON3C(=O)CCC3=O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2	2090574	ITAXPBWXVUDUSL-UHFFFAOYSA-N	479.441	2.916	30	40	JFEB	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	4767010	FMUVUXYZCIMLHG-YHJVDBJQSA-N	472.494	2.706	30	40	JFEB	
Cc1c(N2C(=O)CS/C2=N\N=C\c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C	8399635	NQZNGQWJPZSVJN-VPEKAMMISA-N	466.479	2.568	30	40	JFEB	
C[C@H]1CCc2c(sc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C#N)C1	9052167	MZWDTILFMAAVMO-HNNXBMFYSA-N	475.592	2.783	30	40	JFEB	
O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9441319	YKSZJJBCUFLYFC-UHFFFAOYSA-N	485.595	2.644	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	13785775	UXMHBVGAKWSOKJ-HOGKFDNTSA-N	485.565	2.701	30	40	JFEB	
C[C@H](OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C#N	58146336	UMPCADNCSTVAJO-BIEXAEQKSA-N	471.579	2.668	30	40	JFEB	
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)CCCC(=O)O	118933356	JJBVOGSGZZMWRE-IZSGSTHRSA-N	476.566	2.587	30	40	JFEB	
N#CC1(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)CCCC1	1565555766	HAKBBXPREVBLAQ-FNZWTVRRSA-N	458.566	2.739	30	40	JFEB	
COc1cc(Br)cc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1O	4181181	SAKWIGCODCHZAE-SRZZPIQSSA-N	463.313	2.862	30	40	JFEB	
O=C1/C(=C/c2ccccc2Br)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	19371547	NXKKCJGDKCXTGA-MOSHPQCFSA-N	459.340	2.881	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	102540146	BPTIFTFNBWTFCS-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
CC1(C)CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(O)C4=CC(=O)[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O1	257459534	JWXMXJQGIRXWDG-AEPHNUKCSA-N	462.627	2.900	30	40	JFEB	biogenic,in-vitro
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408729891	KOUUPOAVJPPMOY-IMEWXKHHSA-N	462.531	2.798	30	40	JFEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1	408859522	XSPDXZFTRAAIGL-BARSGRSVSA-N	461.543	2.758	30	40	JFEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)cc(OC)c1OC	8791045	JBBDFRJAWNCADY-NVMNQCDNSA-N	471.462	2.688	30	40	JFEB	biogenic
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1	3326453	HJBCXPYXLHMARY-UHFFFAOYSA-N	499.614	2.688	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	20392270	AIAMXUHFBRKOTP-DEOSSOPVSA-N	494.544	2.876	30	40	JFEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)nc(-c2ccco2)c2c1CCCC2	20591920	NXLGSFPFUGPLSV-UHFFFAOYSA-N	459.506	2.650	30	40	JFEB	
CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	31155867	SNGHLUWTFLYPMT-UBTUHEMNSA-N	484.501	2.943	30	40	JFEB	biogenic,in-vitro
C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C[C@@H](C)O1	6576943	QHNOUQJNDDRBIG-JZXOWHBKSA-N	459.506	2.896	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(OC(F)F)cc2OC(F)F)c([N+](=O)[O-])c1	9579798	BKVIRSYZDWUULO-QPSGOUHRSA-N	452.342	2.891	30	40	JFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	12551648	HGWDACKEPMWMCA-WYMPLXKRSA-N	452.902	2.970	30	40	JFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1OC	16742174	SSOPPPUJKMOYCX-HXUWFJFHSA-N	455.463	2.700	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20218900	WBGGXSFEZDUWQY-UROCCOEBSA-N	482.533	2.997	30	40	JFEB	
C=CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccc(OC)cc4N3CC)c(=O)n2CC)SC1=S	100482743	APGZZQJLVGMVLS-IKBKFCNISA-N	491.685	2.791	30	40	JFEB	
COc1cc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc(OC)c1OC	9410153	GLATYXOWIBGSTD-BORKTQRNSA-N	462.549	2.628	30	40	JFEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc(Br)c1O	18098477	KDRRPXZCECEJPS-ZDUSSCGKSA-N	462.300	2.741	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20309847	CSQCCMOREBKERI-QHCPKHFHSA-N	466.534	2.928	30	40	JFEB	
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	23995691	UTOCXZQFAXYCTM-HXUWFJFHSA-N	455.605	2.795	30	40	JFEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OCC#N	36624088	FYRPDMBMHJMJGV-CQSZACIVSA-N	457.293	2.584	30	40	JFEB	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12	68601742	ANOWPNYPPUNRPF-GHNYSDJWSA-N	472.534	2.878	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100883342	LEKOKVKFMIFUIE-QAYQYMSWSA-N	479.555	2.880	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305908	NJFSBOVWMUDLPK-MYSGOMSKSA-N	453.586	2.511	30	40	JFEB	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12	230497532	BSCLHAMNOSOPKH-FGZHOGPDSA-N	497.629	2.950	30	40	JFEB	
N#Cc1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4C#N)c(=O)c4ccc(c1=O)c2c34	912851	IKJOIARZAKKLID-UHFFFAOYSA-N	468.428	2.787	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(CC)c2ccccc23)cc1	2489234	WKCRQEGOWJSPNT-SANMLTNESA-N	462.502	2.997	30	40	JFEB	
COCCn1cc(C(=O)c2ccccc2OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(C#N)c1=O	2664117	MAOUSVXORNTHEC-UHFFFAOYSA-N	491.456	2.951	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1O	2932064	DFTBQLZDRWIIJD-NDUYRMTBSA-N	452.248	2.537	30	40	JFEB	
Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)c(C)c1	13039832	GKDKLXFQWIVMLQ-UHFFFAOYSA-N	454.596	2.865	30	40	JFEB	
CCc1ccc(/N=C2\SC[C@@H](CC)N2C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	16045071	FVAVSNMVRFMITQ-RJHSQMFMSA-N	476.624	2.756	30	40	JFEB	
CN1C(=O)C(=Cc2cc(Br)c(OCC#N)c(Br)c2)C(=O)N(C)C1=S	59139389	MBOXWSAVTSODCQ-UHFFFAOYSA-N	473.146	2.713	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1OC	102709661	YUFGQQSABYSGMR-XXDZYSKCSA-N	460.577	2.657	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	408593561	BKMFROLARAYPGI-LJQANCHMSA-N	485.541	2.806	30	40	JFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	8838191	BUNBHTQBOKREJJ-SFHVURJKSA-N	472.523	2.579	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	8913853	YMQRUWZDDSORAH-JBCNATCCSA-N	470.497	2.597	30	40	JFEB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2	9544667	QYDDDNMWNBPDBQ-IBGZPJMESA-N	487.603	2.757	30	40	JFEB	
CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)/C(=C2\C=C(C(C)C)C(O)=CC2=O)ON1	14974931	SWDZPNJZKUGIIH-QQTULTPQSA-N	465.550	2.762	30	40	JFEB	in-vitro
Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	35392959	GWLXOVKWJIAADH-HNNXBMFYSA-N	491.639	2.827	30	40	JFEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	408809936	SSEZBZNHAITGAF-RNHBDSLOSA-N	476.529	2.949	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3c(C(=O)OC)sc(N)c3C(=O)OC)nnc12	9635498	GLKBRDXXVQNOEB-UHFFFAOYSA-N	485.547	2.739	30	40	JFEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc3C2=O)c1	12883839	LPBMSRNBXFWFNE-HSELDNCXSA-N	455.463	2.924	30	40	JFEB	biogenic
O=S(=O)(/N=C(/NNc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1)c1ccccc1	13397068	KYWSNCFSECYWNB-UHFFFAOYSA-N	463.869	2.747	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32501471	JPGVURIFFISNDN-WNJSPFFUSA-N	458.605	2.886	30	40	JFEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	35465877	ARHZXCIVYQVVOK-HTGQDFPVSA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	35877309	MHDCRPPPCYERIO-ZPDQPEGFSA-N	473.522	2.889	30	40	JFEB	
N#Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)cc1	97122989	WPNVNQZGHIGEKT-NRFANRHFSA-N	476.924	2.673	30	40	JFEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](C)OCO[C@@H]2C)cc1	1757210	DWIFLTQPSUTJNJ-JYWFKMLOSA-N	470.565	2.933	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nc3ccccn23)=C(O)C(=O)N1CCN1CCOCC1	9065029	YTUZZYHMLKILAH-QHCPKHFHSA-N	476.533	2.562	30	40	JFEB	
Cc1cc(C)n2c(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nnc2n1	9500781	JZWQOSJEUIOLSB-UHFFFAOYSA-N	487.611	2.723	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	12559293	RDKWPWUCWBBZJO-BHGWPJFGSA-N	485.317	2.830	30	40	JFEB	
CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	12699353	OLQPIJFZNQWQHU-UHFFFAOYSA-N	463.581	2.734	30	40	JFEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	13769162	UXCKVIDGSFVXNE-MOPHLQQOSA-N	496.548	2.669	30	40	JFEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/NC(=O)SC3=C(C)C)NC2=O)cc1	16779018	LYGXCRVWWRTQTM-ZDUSSCGKSA-N	475.552	2.843	30	40	JFEB	
COc1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(OC)c1OC	31778709	HVEBZYZFYVOEMD-UHFFFAOYSA-N	453.474	2.854	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101308979	ZVOPLZCMMKSODJ-ANUZPMASSA-N	460.577	2.938	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1C	102872121	NXCYKTPWJDNZPU-SBXHHDGASA-N	496.560	2.862	30	40	JFEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253534129	ZPIRFHWAOIDNJC-OCOZONIZSA-N	486.609	2.636	30	40	JFEB	biogenic
CSc1nc(C2CC2)cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C#N	14237498	MXJGQIKDZOICBU-UHFFFAOYSA-N	460.556	2.838	30	40	JFEB	
C=CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	25050030	LJXRNSWLACHZNA-UHFFFAOYSA-N	488.516	2.862	30	40	JFEB	
Cc1ccc(S(=O)(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1[N+](=O)[O-]	32911911	JIEJIZBIUZZKRW-UHFFFAOYSA-N	458.475	2.593	30	40	JFEB	
C/C(=N/O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/O)C2)([N+](=O)[O-])CC[C@@]1(C)O	5731888	CQBLHBRWIJWRDM-WEVQHNERSA-N	458.512	2.600	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1	12747751	BHBZYXCWDNBEHQ-CYBMUJFWSA-N	454.599	2.864	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1	13735146	YQBYEAYHQSKTSR-FQEVSTJZSA-N	456.470	2.761	30	40	JFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1	16226891	AGNGVUYCBBPKNQ-UHFFFAOYSA-N	489.619	2.724	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	24192915	WNGGARPSXUOAMH-QHCPKHFHSA-N	464.518	2.677	30	40	JFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	95116725	LUHCUAKFZOHKOU-FQEVSTJZSA-N	458.946	2.981	30	40	JFEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	100607208	CXABBZNOMGYCPW-IAMBOQNYSA-N	481.549	2.966	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309260	IGIMOKJMONIXJS-NSUIDEHESA-N	460.577	2.938	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312558	MDAZOQCOQYITFH-MYSGOMSKSA-N	453.586	2.511	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409348200	RRLJIGAEDWHJBA-UHFFFAOYSA-N	451.508	2.823	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)c1C	4039873	UBUINVOZDRIFFQ-HXUWFJFHSA-N	455.511	2.567	30	40	JFEB	
O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9631078	UNVJOAVXXRRTCG-UHFFFAOYSA-N	485.591	2.905	30	40	JFEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCCCC1	19925874	DGUOXZLLOOKJQE-UHFFFAOYSA-N	467.592	2.674	30	40	JFEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1	22926360	RNZFULNDNDGPJX-UHFFFAOYSA-N	498.631	2.886	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)Cc2ccco2)cc1	23956335	ZNYUQROLUROTAM-UHFFFAOYSA-N	492.601	2.995	30	40	JFEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1[N+](=O)[O-])C1=NS(=O)(=O)c2ccccc21	27548556	LMJMUXJLQWMMSQ-HYARGMPZSA-N	457.512	2.685	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507777	VHHPXWSQIMFZIT-JFHYSVCESA-N	478.979	2.908	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N(Cc2ccco2)C2=CCCCC2)CC1	35362612	BIFNQFNSWBYENE-UHFFFAOYSA-N	468.579	2.944	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	35898390	VUOUQQZXLUERCC-RFVSGWPVSA-N	457.523	2.888	30	40	JFEB	
O=C(/C(Br)=C/NCCN/C=C(\Br)C(=O)C(F)(F)F)C(F)(F)F	101051163	SFFNSQYCDWVVDR-GLIMQPGKSA-N	461.982	2.901	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1	102897045	UEFANESRNUJQPH-NHFXJNLRSA-N	476.526	2.534	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918490	YTQVCBMLJUWKIU-GGPKYONZSA-N	474.598	2.729	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(I)c1O	222284517	AIRTUDLJZBLOBJ-KCKSNIGUSA-N	466.275	2.927	30	40	JFEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1cccc(I)c1	408537874	XVXQZTMMHKSJAG-UOVKNHIHSA-N	451.264	2.877	30	40	JFEB	
C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)Nc1ccccc1C#N	3412152	ZDSIIGTUGCOQJY-OAHLLOKOSA-N	499.574	2.748	30	40	JFEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C[C@@H](NS(=O)(=O)c2cccs2)c2ccccc21	11615782	DSEDBNQTBJHYRR-QGZVFWFLSA-N	460.558	2.826	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	13606865	NIYRPKBLFMQILG-IMRHEYAYSA-N	468.579	2.907	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1OC	32504682	KULAMLLUSLJQKM-JFHYSVCESA-N	464.540	2.687	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102527993	GDYXIRGRRJVDBV-MRJHHRETSA-N	451.479	2.739	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1	102704150	LSUAWZZJGAILAM-SFEJASTKSA-N	460.577	2.657	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102873968	OXMSXEMFJCKVEQ-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c2ccccc21	9216715	HNHAABSKBVSZKG-VOTSOKGWSA-N	472.574	2.982	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21	9303202	VHKVTZHUQJXVIK-XAYXJRQQSA-N	486.488	2.905	30	40	JFEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	13731736	KXSWIBQUXZYFNB-FQEVSTJZSA-N	457.914	2.654	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	59408882	YTQVCBMLJUWKIU-KUDSCCPGSA-N	474.598	2.729	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102719926	GJFYFABKMIHKQH-NHFXJNLRSA-N	457.479	2.789	30	40	JFEB	
C#CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	107858660	ZBRAKOGZJMASPM-NVNXTCNLSA-N	489.278	2.942	30	40	JFEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1	408855458	DIYNNBWPIDGIOC-FBHQFGEZSA-N	461.543	2.758	30	40	JFEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(OC)cc3)S2)cc1	3227529	FWJNFPYVQBRLBV-ZMPUUUETSA-N	454.508	2.822	30	40	JFEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1	8833180	DOSFRVIWCRYDAG-UHFFFAOYSA-N	491.551	2.987	30	40	JFEB	
C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21	8843680	HCSAIJOCRWHJBJ-QHCPKHFHSA-N	450.520	2.953	30	40	JFEB	
CC(C)[C@@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)O	8861635	LYBRODOMFQZHLG-LJQANCHMSA-N	450.520	2.852	30	40	JFEB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)cc1	9949114	VLVBUFQQLYIHLY-VWLOTQADSA-N	497.555	2.995	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	20190738	DFVGLWAXRFCSBG-QHCPKHFHSA-N	482.533	2.623	30	40	JFEB	
CCCNC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1	20745913	CHKXLIGIMCACQG-FQEVSTJZSA-N	466.473	2.508	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312718	JZBWRLLXIOEVRS-GOQWEPIVSA-N	460.577	2.938	30	40	JFEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C	247930159	CFNGSKADTXWJDG-IGDCSIIBSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
C/C(Nc1cc(F)cc(F)c1)=C1/C=C(C(=O)N(C)C)C=C2[C]1OC(N1CCOCC1)=CC2=O	1560406262	UMRXTLOBITVUHE-UHFFFAOYSA-N	456.469	2.910	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	9271469	XPIMJSXZQPAZBZ-HXUWFJFHSA-N	484.509	2.856	30	40	JFEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C[C@@H](C)O1	12466963	QHNOUQJNDDRBIG-SOLBZPMBSA-N	459.506	2.896	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4[N+](=O)[O-])n(C[C@@H]4CCCO4)c3nc12	13811523	NRMBKDQPOFYUEZ-REJWMCECSA-N	484.472	2.658	30	40	JFEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O	20567836	IUXTZYGNYYJUIF-UHFFFAOYSA-N	463.581	2.675	30	40	JFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639592	BDWDZSBWQAAXTG-QJGXAYKQSA-N	478.377	2.939	30	40	JFEB	
C#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21	100875664	CNOPEHDXXOFTMN-PYCFMQQDSA-N	470.359	2.797	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311889	KLOXHDGYLYLAHP-REDRLGJASA-N	451.353	2.850	30	40	JFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN1CCOCC1	102515414	FHQCNHFIPPEVDS-NHFXJNLRSA-N	471.579	2.913	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	102535303	XBYCVNZJZBNRTE-SBXHHDGASA-N	496.560	2.862	30	40	JFEB	
N#C[C@H](/C(=N\NC(=N)N)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	104291969	GKOLUDYOAONKID-DQTAITQGSA-N	493.465	2.711	30	40	JFEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC#N	409195307	OHKSMAJZDUCKLN-JWGURIENSA-N	492.557	2.983	30	40	JFEB	
C=CCOc1ccc([C@H]2[C@H](C(=O)OC)C(=O)C[C@](O)(c3ccccc3)[C@@H]2C(=O)OC)cc1OC	5541918	FKUGPXAADQCKAD-LNEBKTTKSA-N	468.502	2.783	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1OC	8721806	ROZDEKYFYBLPDL-XBCPNKJWSA-N	466.275	2.840	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	8743408	FZYVKSADJBXFPL-MRJHHRETSA-N	470.522	2.704	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	8837080	HSQKAURRTADZFQ-OAQYLSRUSA-N	469.538	2.957	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	19800523	UXMHBVGAKWSOKJ-RKKARLDVSA-N	485.565	2.701	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20218915	SFRPQDUILXESQX-YVSHKSEASA-N	452.507	2.988	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	24147434	RRKXRJMSJWDKKT-SANMLTNESA-N	463.534	2.746	30	40	JFEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(C)C(=S)N1c1ccccc1	100499482	OSTZYLLMVWRSPJ-RSFSRFMPSA-N	492.651	2.775	30	40	JFEB	
C=CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(S(C)(=O)=O)ccc21	100874504	FWRXEAUXFVIUIL-FCQUAONHSA-N	469.544	2.687	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	102502010	DGTNMSNVDNLVDS-QOJBNDRUSA-N	484.509	2.700	30	40	JFEB	
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)CC2)n1	35269219	MSRALTXKNSBCCV-UHFFFAOYSA-N	480.594	2.708	30	40	JFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	409091279	SJYDAFFMVWMWSY-WJDWOHSUSA-N	463.508	2.595	30	40	JFEB	
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O	12869505	SRBFWSKPGGLRJP-UHFFFAOYSA-N	461.478	2.640	30	40	JFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	13720387	XIHORWZCJLFVPU-HXUWFJFHSA-N	458.946	2.601	30	40	JFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2253569	PMSNGKVJUPCBON-MZJWZYIUSA-N	462.510	2.832	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN(C)C	20219334	ZVDRATKXERBKKE-QFIPXVFZSA-N	452.507	2.996	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32504199	AWMZZSCRDQMJMV-GOQWEPIVSA-N	460.577	2.856	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1F	102751947	DVVVPLQUIKJTHM-JBCNATCCSA-N	458.461	2.727	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)cc1OC	250393333	FSELSQGTYBODSR-LJSSVXFBSA-N	464.609	2.532	30	40	JFEB	
CC(C)(C)c1ccc(/C=N/OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	3284907	USWHXRUUVNTWOA-LFVJCYFKSA-N	459.568	2.994	30	40	JFEB	
C[C@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)Nc1cccc(C#N)c1	11052985	BZBMIJJNEXBRGY-ZDUSSCGKSA-N	487.442	2.802	30	40	JFEB	
CCCCn1c(SCC(=O)NCCC#N)nc2cc(S(=O)(=O)N(CC)CC)ccc21	21461828	JRBOQAKAKIWIRY-UHFFFAOYSA-N	451.618	2.989	30	40	JFEB	
COC(=O)C(C(=O)OC)C1=C(C2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O	101106862	TYSJYSXJNXHFOP-UHFFFAOYSA-N	478.840	2.897	30	40	JFEB	
C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102666341	VWDCULSUQNASSX-FCRAODNPSA-N	470.522	2.750	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	102929045	UCYTZBNBFYSEER-QOJBNDRUSA-N	457.502	2.931	30	40	JFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1	408729842	JTWWPFRYQPNFOH-PZDOZLBDSA-N	450.516	2.547	30	40	JFEB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1	409145669	PGYZEVLSTXUNLB-UHFFFAOYSA-N	456.252	2.658	30	40	JFEB	
CCn1c(SCC(=O)/N=C2/NCCS2)nnc1[C@H](C)NC(=O)c1ccccc1Br	9304176	VJLSESHKAODNBR-NSHDSACASA-N	497.444	2.863	30	40	JFEB	
COc1ccc(/C=N/N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1	12541133	CBAZJKOOZKPJBR-VULFUBBASA-N	478.940	2.851	30	40	JFEB	
COc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCN(C)C3)c(OC)c1	20625052	LAHHKGKWXULADC-UHFFFAOYSA-N	483.594	2.526	30	40	JFEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1	32827728	JLRQGOJQPMMSLY-HNNXBMFYSA-N	484.354	2.888	30	40	JFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222963136	JBFDOWHNTHWSKY-LJQANCHMSA-N	499.633	2.788	30	40	JFEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408535683	OKXGMEBUOUIXSR-AWEZNQCLSA-N	493.257	2.910	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	102706075	SAPVZRLGBCTWHH-HOGKFDNTSA-N	452.507	2.840	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1	102731993	ZNNVLFMJHBEKJY-JBCNATCCSA-N	467.478	2.739	30	40	JFEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408535686	OKXGMEBUOUIXSR-CQSZACIVSA-N	493.257	2.910	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(=O)c4ccccc4)cc3)CC2)cc1	16775828	PJEKGYZWLONDNC-UHFFFAOYSA-N	459.527	2.936	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33684336	UQKXDHPKFZHFNF-LJQANCHMSA-N	497.577	2.676	30	40	JFEB	
Fc1ccc(COc2cccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1	59418294	OGHYHDPWZUIYPH-WPWMEQJKSA-N	493.543	2.709	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118917708	UFLLAIAWPSWXOC-YCCFMJIESA-N	489.613	2.518	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408769267	MILUPNHWJPIHET-CNSVBDKNSA-N	495.582	2.771	30	40	JFEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cnn1-c1ccccc1	6499233	BZIFQCFXRKJAQS-XMMPIXPASA-N	487.560	2.876	30	40	JFEB	
C=CCOC(=O)c1sc(NC(=O)COC(=O)c2c(C)noc2C)c(C(=O)OCC)c1C	12645771	GSMKPRSHFYXZIJ-UHFFFAOYSA-N	450.469	2.976	30	40	JFEB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccc3c(c2)CCCN3C)CC1	22735160	ARDGXCKPERHVDM-XMMPIXPASA-N	495.027	2.637	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(OC)ccc2OC)cc1	32504106	RHOLUWCZLOIDFJ-NSARFRHESA-N	476.576	2.557	30	40	JFEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](O)CN3c2ccc(OCC)cc2)n(C)c1=O	97949416	KZJIKMWRKFMQIV-SFHVURJKSA-N	455.559	2.778	30	40	JFEB	
COc1ccccc1C/N=C/[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408531872	HKFCOYHGXKJCBI-FPQGOQEYSA-N	477.258	2.770	30	40	JFEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC#N	4048034	LNLNDHKQGIYIEE-UFWORHAWSA-N	453.196	2.951	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)o1	9312424	UMGBXXUJYUDGIE-MPFCKMIDSA-N	452.507	2.665	30	40	JFEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc(I)c1O	18195947	ZXBHRLAJGOXPBU-AWEZNQCLSA-N	467.267	2.650	30	40	JFEB	
Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C)S(C)(=O)=O)cc1	19925909	SQBQMJNFVDDDBH-UHFFFAOYSA-N	470.580	2.692	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318550	HNJPVCDIHVJEPU-MVYQIASVSA-N	460.577	2.544	30	40	JFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cccc([N+](=O)[O-])c1	408534977	NEHKEGHRMMKMMS-AWEZNQCLSA-N	478.202	2.801	30	40	JFEB	
C=CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1OC	408724893	CAMFKTUFPAGDFP-JJIBRWJFSA-N	453.547	2.718	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(N)=O	1531277969	MGAODDMIPBHIRF-AUEPDCJTSA-N	488.298	2.766	30	40	JFEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9333827	QLRIWIGLCAZKTN-GHNGSUTGSA-N	455.379	2.790	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	20231834	WJXCQBCTLXXPLS-QFIPXVFZSA-N	498.532	2.624	30	40	JFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639560	VVEDNRPZTZQMGU-BHQQRDBZSA-N	478.377	2.939	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1	102507998	YSMNIWDXTPLJFZ-NXLSWJSLSA-N	496.560	2.775	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102691469	ODXXSGSRQYTCIG-HOGKFDNTSA-N	451.523	2.624	30	40	JFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1	222695945	UXSCKBFSZXTSJH-UHFFFAOYSA-N	457.537	2.815	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409354431	FIUXVCVHHKQCNK-NSHDSACASA-N	460.830	2.876	30	40	JFEB	
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804369	QDPCKLNPLWEGMN-JPOGYNCRSA-N	469.490	2.853	30	40	JFEB	
COc1c(Br)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1Br	9299703	SOZRDDUWPFEDBB-BFWYJWDPSA-N	465.123	2.616	30	40	JFEB	
CN1CCN(c2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)CC1	12421334	DQJYXGCXOXJSDM-UHFFFAOYSA-N	451.552	2.786	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1OC	32501598	SOBZCSLDYIVXLZ-SJMAMNNKSA-N	492.594	2.725	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309289	IKQOOPCTBTUNFI-XWFMMPOZSA-N	483.612	2.602	30	40	JFEB	
COc1cc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc(OC)c1OC	103730684	GLATYXOWIBGSTD-KKGVPZTKSA-N	462.549	2.628	30	40	JFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OC	408864407	VHTKRLWXGVBIQT-GIJQJNRQSA-N	458.290	2.995	30	40	JFEB	
N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	408951873	MTTVOWZJRAEASR-RIYZIHGNSA-N	470.235	2.747	30	40	JFEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409358177	KPZBPUULWZQABQ-LLVKDONJSA-N	476.283	2.696	30	40	JFEB	
N#CCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21	2617674	KZPNYJNSJYECEA-UHFFFAOYSA-N	469.592	2.575	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8905328	HHYXBGHIIYOQJE-AYWGPLOBSA-N	490.512	2.973	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635329	RVFRWCLTNALPBT-RNEAELQVSA-N	477.967	2.605	30	40	JFEB	
Cc1cc2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c(C)n2n1	35307288	SWODNEWXEQFESQ-UHFFFAOYSA-N	454.556	2.696	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303671	CNKIERHQWVSDPC-UZJHTPFTSA-N	451.353	2.850	30	40	JFEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102499379	PZMPHZJWEWJTPD-SELCWUDQSA-N	455.379	2.790	30	40	JFEB	
COC(=O)[C@H]1C[C@@H](O)CN1C(=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	118918565	RKYPLHATGRPXGA-CCHRGSQCSA-N	488.625	2.818	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	9270275	VULCMNAPGRCBIZ-JBCNATCCSA-N	469.494	2.985	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9349789	JIBHJOMOJZPCPA-IVZQSRNASA-N	464.518	2.937	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1	9556823	CMYFBVSQXKAIBB-HFJWLAOPSA-N	462.502	2.973	30	40	JFEB	
O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2)CC1	100428872	QDBNAOZJAVEZHB-UHFFFAOYSA-N	452.580	2.783	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304805	DKMFDEFFYVYULA-MVWSPQEZSA-N	460.533	2.945	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1	102556747	HUFXNUPLIXWALD-MRJHHRETSA-N	472.563	2.704	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102930821	OGLDNQHYPIFIKC-ZZIWUOEGSA-N	490.560	2.795	30	40	JFEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCCCCC1	12815871	HQSMLKSFVSDDDT-UHFFFAOYSA-N	472.533	2.744	30	40	JFEB	
Cc1ccc(N2C[C@@H](C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)CC2=O)cc1	31797085	XKEAKQBEYVCCQL-KRWDZBQOSA-N	460.513	2.876	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639191	QXCHDKYZDPQJSF-RNEAELQVSA-N	477.967	2.605	30	40	JFEB	
Cc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1	67342060	SFCWJLRLGQCKAM-FCHUYYIVSA-N	486.663	2.736	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102517452	VSTHEAFOMFRFFX-HOGKFDNTSA-N	481.505	2.747	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(OC)c1	102748084	KHKWHRJIIILEKX-NHFXJNLRSA-N	458.536	2.519	30	40	JFEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Cl	409131947	PVQQDLQMAPNNHB-XNTDXEJSSA-N	455.319	2.901	30	40	JFEB	
CN(CCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1)C1CCCC1	585293544	IRQMHUUITGGLFP-QGZVFWFLSA-N	468.631	2.984	30	40	JFEB	
C=C1[C@H](C(=O)Nc2ccccc2N2CCOCC2)[C@H]1C(=O)Nc1ccccc1N1CCOCC1	858512	YTDQRPUWUIFCHJ-ZEQRLZLVSA-N	462.550	2.739	30	40	JFEB	
C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	2631452	URYNJZMBVGRZFN-JXMROGBWSA-N	472.563	2.751	30	40	JFEB	
N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4cc(CC5CCCCC5)nn4)CO[C@H]23)c1	5396128	ANVTVEIVLGQQIW-FNAHDJPLSA-N	452.584	2.966	30	40	JFEB	biogenic,in-vitro
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9243022	PXAOIHJGJKXLJY-ZJVHTTKQSA-N	481.777	2.569	30	40	JFEB	
CNC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccc(Br)cc1	33337988	CVDFJLBDMAJRFK-RMORIDSASA-N	460.263	2.683	30	40	JFEB	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1	67870833	KMGYTISOXPIYMJ-LYVDORBWSA-N	486.620	2.671	30	40	JFEB	biogenic,in-vitro
COc1ccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	101218107	YWYJUYMGMGBZPD-FLFQWRMESA-N	482.539	2.932	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101300219	FGGDHHWEZWUSLZ-NSUIDEHESA-N	459.593	2.605	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	1827906	RHHZSJGURQLGEE-IBGZPJMESA-N	457.552	2.679	30	40	JFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	8883374	ILDIDMWMTHYCTM-UHFFFAOYSA-N	469.567	2.686	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8996920	UBTDJKJLIFUSAC-HOGKFDNTSA-N	470.497	2.597	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(C)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1	9530153	BKODQZJYOBGHFP-LEWJYISDSA-N	473.620	2.856	30	40	JFEB	
N#Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	16689722	BVJWFFDZFNFNHX-GOSISDBHSA-N	474.970	2.900	30	40	JFEB	
CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)OCc1cc(C#N)ccc1F	22865364	XLXRLWYTFSWBDB-GOSISDBHSA-N	497.342	2.736	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1SCCO	32125033	HTGLKHZRIZYUBM-HAHDFKILSA-N	496.553	2.890	30	40	JFEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	38161254	HQDRKIIKTSMTBK-RGVLZGJSSA-N	477.323	2.894	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1OC	101312538	LLRXCGYQJGOUTJ-NZBXZTISSA-N	460.577	2.856	30	40	JFEB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc(OCC#N)cc6)[C@@H]45)[C@H]3C2=O)cc1	103023677	PNHQYAARBFXBNH-IEGVJNCJSA-N	471.469	2.689	30	40	JFEB	
COC(=O)[C@@H]1C[C@H](O)CN1C(=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	118934119	RKYPLHATGRPXGA-XSJFFZRYSA-N	488.625	2.818	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1sccc1C	408959176	YPESBHLKBAFROF-PQHGJFDPSA-N	488.566	2.577	30	40	JFEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1	9124129	CLQPOPZPVQEMJE-INIZCTEOSA-N	451.298	2.586	30	40	JFEB	
N#CCn1c(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc2c1=O	9284128	AMDITOYIYHPILW-UHFFFAOYSA-N	480.546	2.842	30	40	JFEB	
COc1ccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)c(OC)c1	21354503	QTQACDZAELEJJL-UHFFFAOYSA-N	474.517	2.923	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2OC)cc1	32506927	AANVFWJUOJNCQO-NSARFRHESA-N	476.576	2.557	30	40	JFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2C#N)C1	34802328	WDHKAOXVHGGNKI-HNNXBMFYSA-N	476.599	2.829	30	40	JFEB	
CCCCCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	95551245	JQKHMBLUYOTXLU-UHFFFAOYSA-N	452.603	2.726	30	40	JFEB	
CCOc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N\C(C)=O)N2C)cc1	104302274	PBXATZZYLXNIRR-WFLDLXQVSA-N	459.458	2.789	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503794	JOHHBXOZHZEYPR-QWCNIOESSA-N	488.031	2.852	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639539	NHRGZGSXVBUXNX-NUQINZOXSA-N	474.004	2.856	30	40	JFEB	
O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	35399839	AQBCQHOIHSCJIJ-UHFFFAOYSA-N	457.487	2.918	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	102874646	IBKQUMKQWSQHAH-HFEWCJDKSA-N	464.497	2.536	30	40	JFEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1	408855461	DIYNNBWPIDGIOC-PZHBDVNGSA-N	461.543	2.758	30	40	JFEB	
O=C1Nc2ccc(Br)cc2C1=NNc1nc(N2CCCC2)nc(N2CCCC2)n1	409226763	WQWTTYSPNPQART-UHFFFAOYSA-N	457.336	2.603	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nnc12	9670563	GKQLUXAIPMJFOZ-UHFFFAOYSA-N	480.575	2.610	30	40	JFEB	
C=CCNC(=O)CN1CCN(Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)CC1	22013691	SMOJTNUFZYWPCK-UHFFFAOYSA-N	457.987	2.725	30	40	JFEB	
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)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118921749	ZPIRFHWAOIDNJC-OZSIAHMUSA-N	486.609	2.636	30	40	JFEB	
CC(=O)C1=C(O)C(=O)N(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)[C@H]1c1ccccc1	717377	WFMFHGCYWNDEIO-VXKWHMMOSA-N	460.486	2.956	30	40	JFEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1	2345780	OLUNTNPHTVIIGK-NRFANRHFSA-N	464.566	2.871	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1OC	9409907	YUFGQQSABYSGMR-SDJKLXFNSA-N	460.577	2.657	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(OC)c1OC	13734603	ICLCKRHGRJJVGE-HXUWFJFHSA-N	458.486	2.991	30	40	JFEB	
CCN1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1	20029340	NUXDMVGTRDPKRO-QLYXXIJNSA-N	482.562	2.535	30	40	JFEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21	27572101	KTUQSTDNVVUOMY-HYARGMPZSA-N	457.512	2.685	30	40	JFEB	
C#CCN(C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	72272596	ZDMQUWJMDNQNEX-JOCHJYFZSA-N	478.530	2.639	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc(C)c(C)c2c1=O	9438630	DIJLDQQGYMZZHA-UHFFFAOYSA-N	464.594	2.639	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12478149	UFLLAIAWPSWXOC-FIXPDOHWSA-N	489.613	2.518	30	40	JFEB	
CCOC(=O)/C(=N\Nc1ccc(C(C)=O)cc1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1	12562184	MIXDUAAYEDMBHL-UQQQWYQISA-N	463.475	2.721	30	40	JFEB	
COc1ccc(N2/C(=N/C(=O)c3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13592510	PBUGAHLXHNJMHT-KJODZNIWSA-N	462.549	2.628	30	40	JFEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20358239	IIRBMVZBKDFZFS-HHHXNRCGSA-N	493.560	2.799	30	40	JFEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	102681064	TZEXZGYAKWNMMC-TUVVFOQJSA-N	490.512	2.579	30	40	JFEB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1[N+](=O)[O-]	3363207	WPJDZCPJJAUTDK-UHFFFAOYSA-N	477.520	2.996	30	40	JFEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1	4119304	HYNWMOBWOKMZAV-LFVJCYFKSA-N	479.497	2.764	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](Cc3ccccc3)c3ccccc3)CC2)cc1	13121172	NKDVHGDZPQVMKN-AREMUKBSSA-N	488.613	2.965	30	40	JFEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1F	13893994	QCBSDOOJAABFEA-LHSRNITLSA-N	458.471	2.873	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(S(N)(=O)=O)ccc21	100875780	YVHHKXHJERLMHK-GYHWCHFESA-N	451.529	2.886	30	40	JFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101303587	ABDQLHXRZDLYPM-MYKXQOSBSA-N	474.004	2.775	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1	9435996	ROIOLVKKUCACKH-SFHVURJKSA-N	450.543	2.964	30	40	JFEB	
CC1CCN(S(=O)(=O)c2ccc(N3CCN(c4cc(C#N)ccn4)CC3)c([N+](=O)[O-])c2)CC1	12561604	ASECMCBHTYQATR-UHFFFAOYSA-N	470.555	2.609	30	40	JFEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	12776172	XEXWYEGLQDIGGK-JOCHJYFZSA-N	451.523	2.779	30	40	JFEB	
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	32933374	YAVPDOKKHASKDV-UHFFFAOYSA-N	485.884	2.556	30	40	JFEB	
C#CCn1/c(=N\C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCO3	101117007	DZWBWYFTKYEONA-XTQSDGFTSA-N	460.508	2.885	30	40	JFEB	
COC(=O)[C@@H]1C[C@H](O)CN1C(=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	118934118	RKYPLHATGRPXGA-KOUKTTDPSA-N	488.625	2.818	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	408819940	ZLQMNLCJTZTOLA-PZHBDVNGSA-N	477.517	2.840	30	40	JFEB	
COc1ccc(CCNc2ncc3c(n2)c(=O)c(C#N)c2[nH]c4ccccc4c(=O)n23)cc1OC	3186805	KRFQUHOHGGNEQZ-UHFFFAOYSA-N	468.473	2.628	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9290865	RWMBUBYZJWPMJM-XAYXJRQQSA-N	457.490	2.697	30	40	JFEB	
CN1/C(=C\C(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)(C)c2ccccc21	13301554	DCGVHUSBGVZXDS-ODLFYWEKSA-N	463.446	2.615	30	40	JFEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCCC2	20647569	NFOKNWYOTBRBRJ-UHFFFAOYSA-N	459.594	2.963	30	40	JFEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1Cc1cc(C(C)=O)ccc1OCC	96794284	ZGYKNYGKDOXUNG-QPIVNIIISA-N	476.554	2.603	30	40	JFEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c1	408813255	MQRLRJIRXMJZBV-RNHBDSLOSA-N	476.529	2.949	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1O	408918527	LPNCQZUTYWNPOD-LFCXMHMLSA-N	478.286	2.783	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	409406138	ALHUMMCDBMDGDE-SNHGZMDHSA-N	461.430	2.964	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	8826926	RSRGMNLDWSZJEC-HSZRJFAPSA-N	476.533	2.562	30	40	JFEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	9985362	UYOZZVUXZHEZNN-YYVWFHOOSA-N	461.584	2.862	30	40	JFEB	
CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)CC2=O)cc1	34850693	BLKBIUNAPMGGEY-MRXNPFEDSA-N	470.551	2.548	30	40	JFEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1	12421321	VBYAZHYLYBHYKT-UHFFFAOYSA-N	479.562	2.736	30	40	JFEB	
COc1ccccc1/N=C1\SCCCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12644719	HLXDWGMSWAIHAM-FCQUAONHSA-N	475.592	2.983	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(OC)c1	13689236	XCGLPEIHSMNBIC-HXUWFJFHSA-N	458.536	2.676	30	40	JFEB	
CN(CC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)S(=O)(=O)c1ccc(C#N)cc1	22968015	HTBVHBRRXXQJRH-UHFFFAOYSA-N	497.602	2.778	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	43732560	GHAOPEFWAWKIKB-PUZWTLIVSA-N	480.615	2.776	30	40	JFEB	
CCCCCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	95547096	RIWDWGWSMNIYOK-UHFFFAOYSA-N	470.593	2.865	30	40	JFEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C1=O	100538362	XAUSCESKNMSEHK-NHFJDJAPSA-N	453.483	2.720	30	40	JFEB	
N#Cc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)OCO2	1440692	MSZKVWORMOYNCI-UHFFFAOYSA-N	484.317	2.867	30	40	JFEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C[C@H](C)O1	4328157	QHNOUQJNDDRBIG-XYJFISCASA-N	459.506	2.896	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	9008566	WIPYLHDPVPAQDQ-HXUWFJFHSA-N	484.509	2.856	30	40	JFEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1	9392566	CHLIDJADDRGOES-MRXNPFEDSA-N	471.535	2.538	30	40	JFEB	
CCOC(=O)/C(=C\c1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	9540537	NQWNAFFXZCIOLP-WJDWOHSUSA-N	478.320	2.809	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1F	12627475	MFPSEQRMUYXKQT-QFIPXVFZSA-N	481.553	2.737	30	40	JFEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)c1C	25282425	WJHWQEWJNNSILS-UHFFFAOYSA-N	495.649	2.936	30	40	JFEB	
C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	408565748	MCBRSYUDSLHVPX-PAXLWEDBSA-N	456.296	2.983	30	40	JFEB	
Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	8827540	HRMBMHKLUQMDQJ-QNGOZBTKSA-N	493.658	2.761	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc(F)cc1	12601753	HJTJHCNJAPJEIG-QFIPXVFZSA-N	481.553	2.737	30	40	JFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	20310475	BSALFHSSODVIPU-NRFANRHFSA-N	467.478	2.519	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635333	GIRYVIYAQPIGKW-KJSDEICGSA-N	491.994	2.995	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	224838161	QTTWOHPIKVVQKF-NSHDSACASA-N	457.559	2.826	30	40	JFEB	
C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OC)c1OCC(=O)OC	409014437	PTDWFQNOTOGEQQ-HNEYUBDGSA-N	463.508	2.963	30	40	JFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S1	409081516	PTNLQJQDAOXLES-WJDWOHSUSA-N	463.508	2.897	30	40	JFEB	
CN(CCNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1)C1CCCC1	585294882	VUGDYMORMCHHEW-LJQANCHMSA-N	454.604	2.941	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	8743943	SWPQAWDAAKXKMS-HSZRJFAPSA-N	463.534	2.947	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)o1	8827387	OGWJOBDELQZBAY-NRFANRHFSA-N	464.522	2.763	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	8837423	GEFXQMVDRXDQJW-FQEVSTJZSA-N	484.509	2.856	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222937	OVBLHQHKUHAXTP-SZXQPVLSSA-N	472.461	2.597	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccs3)ccc2O1	24146879	YJOJAVSMIGDXDQ-BTYIYWSLSA-N	454.548	2.982	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	101315798	JXCXJOFOHCPCSX-YMGJWICHSA-N	451.353	2.850	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c1C	4039463	BISPJIANTFGQEH-FQEVSTJZSA-N	455.511	2.567	30	40	JFEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	6227835	WIOIZGVDAZBNQS-GOOXQAOHSA-N	488.565	2.819	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1OC	9307995	KVFDGMQUGPPDFS-UHFFFAOYSA-N	459.553	2.518	30	40	JFEB	
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[nH]c(=O)c32)cc1	38828193	PGAFSRCZWBQTTC-SFHVURJKSA-N	479.537	2.647	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102517443	VSTHEAFOMFRFFX-MOBKVPTQSA-N	481.505	2.747	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccccc1	408925363	JQJRPDCGSFLWHO-MNJKBJKMSA-N	459.527	2.701	30	40	JFEB	
N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2cccc(S(=O)(=O)N3CCCCC3)c2)c1=O	12530267	FQAMRUTVWZNMQF-UHFFFAOYSA-N	481.505	2.959	30	40	JFEB	
CC1=C/C(=C(\c2ccccc2)c2cc(C)c(O)c(CNCC(=O)O)c2)C=C(CNCC(=O)O)C1=O	17142134	MKZVCUQQCIHRTB-QQTULTPQSA-N	476.529	2.806	30	40	JFEB	
CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	20190064	MUIZYPJIKIZSMN-ZKYUUJBMSA-N	457.523	2.888	30	40	JFEB	
CCCNC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1	20745912	CHKXLIGIMCACQG-HXUWFJFHSA-N	466.473	2.508	30	40	JFEB	
COc1ccccc1NC(=O)COc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	40287508	HQZGBSNWHLULKT-UHFFFAOYSA-N	452.511	2.667	30	40	JFEB	
C#CCOc1c(I)cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc1OC	409191140	ZWECIWJSTMTPQY-JYRVWZFOSA-N	471.276	2.956	30	40	JFEB	
COC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409404795	LZYWQBIAQHKTDA-UKTVDESPSA-N	477.311	2.539	30	40	JFEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1OC	12421120	SKOXRWJBAJYRFW-UHFFFAOYSA-N	498.561	2.906	30	40	JFEB	
CCOC(=O)/C(=N\Nc1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	14359580	KEMVLNLWIOECRC-FCDQGJHFSA-N	495.399	2.744	30	40	JFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1	14421210	FSWQGKRMJDNGHJ-UHFFFAOYSA-N	466.559	2.837	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	38204941	OMSVBNHOQILTBS-MZNJEOGPSA-N	478.545	2.929	30	40	JFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101310045	HZAAFXZIIQHUTP-KONZYGLOSA-N	467.613	2.820	30	40	JFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310399	FHSNKMUGSSOLDD-ABUFQMGBSA-N	454.570	2.722	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	102492597	AYTYYRXAHKAIDM-NXLSWJSLSA-N	496.560	2.775	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1	102883182	MTQZOQLVZSRAHW-MRJHHRETSA-N	469.469	2.878	30	40	JFEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	9274093	NGYZMCHOKHNGMD-OJVXUPTESA-N	464.350	2.693	30	40	JFEB	
COc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9443002	NGXFCTTZYOVHHM-UHFFFAOYSA-N	459.524	2.742	30	40	JFEB	
COc1ccc(-c2noc(COC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)n2)c(OC)c1	9958504	VCUKTJOVAHMWCD-ZMOGYAJESA-N	455.423	2.967	30	40	JFEB	
CC(C)CN(CC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CC(C)C)CC(C)C)(CC1)CC2	13129809	OLUUZJFHFPAFJV-UHFFFAOYSA-N	452.728	2.928	30	40	JFEB	
N#Cc1c(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)sc2c1CCCC2	14112889	NUDRFGOSFUEQAU-KRWDZBQOSA-N	491.566	2.973	30	40	JFEB	
CCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	40161293	HPQCXZBPPTVWNK-KQWNVCNZSA-N	477.564	2.859	30	40	JFEB	
CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	102009201	GJHONMYJTILUHR-YFZFPPMRSA-N	457.523	2.888	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1	102521006	DIUAHRDQOVUZBO-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409406569	RCUXFPVEFGVQAA-VQOQZMAISA-N	491.338	2.929	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8662369	DRUAKIFFMOQTGC-QFIPXVFZSA-N	452.507	2.620	30	40	JFEB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2	13149815	QYDDDNMWNBPDBQ-LJQANCHMSA-N	487.603	2.757	30	40	JFEB	
COc1cccc(NC(=O)CSc2nc(N3CCNCC3)c3c(c2C#N)CC(C)(C)OC3)c1	13684704	HRMAOZZKMCFVQX-UHFFFAOYSA-N	467.595	2.954	30	40	JFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506550	GSLURDASGIFKKC-QESYJZRSSA-N	476.420	2.972	30	40	JFEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1	35436196	LHANKULXJXUGRR-UHFFFAOYSA-N	454.596	2.698	30	40	JFEB	
C[C@]12C=C/C(=N\OCC(=O)N3C[C@@H](O)C[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118934131	AKYJOMTULZVOCZ-UVCGQLOZSA-N	486.609	2.895	30	40	JFEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I	409101353	BIVSAYGGJLWVMD-RSYJBZMQSA-N	471.272	2.901	30	40	JFEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)OC(C)C	409402480	FJSNIWUNNPUBDN-BIPCEHGGSA-N	491.338	2.929	30	40	JFEB	
COc1ccc(CCn2c(N)c(-c3nc4ccccc4c(=O)[nH]3)c3nc(C#N)c(C#N)nc32)cc1OC	1806020	SSPGSHBZXIJGSP-UHFFFAOYSA-N	492.499	2.920	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9041283	QILCVWBSVWLCDM-JOCHJYFZSA-N	476.533	2.959	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	9071726	YHHYUJMSYZXNJV-MOBKVPTQSA-N	470.497	2.597	30	40	JFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)c1	32507820	IWDPBJPUGUSVQK-NZBXZTISSA-N	458.561	2.563	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309271	YWZJKDBWBVCEFN-CVGGIDTCSA-N	490.603	2.947	30	40	JFEB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1cccc(C#N)c1	8752215	KRPZFSQORMBXPC-OAHLLOKOSA-N	459.499	2.668	30	40	JFEB	
CCc1ccc(/N=C2\SC[C@H](CC)N2C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	9491100	FVAVSNMVRFMITQ-ZTHCVNGTSA-N	476.624	2.756	30	40	JFEB	
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)ccc21	12972715	NLJMPEOFXQONNF-QHCPKHFHSA-N	456.543	2.696	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCNCCO)ccc1O	15080873	IEWUJBWRUURQCG-HXUWFJFHSA-N	460.914	2.605	30	40	JFEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	16741196	WWJGCCPJDJQQBS-TWWIOWFMSA-N	464.350	2.549	30	40	JFEB	
N#C[C@H](/C(=N/NC(=N)N)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	17211639	GKOLUDYOAONKID-KEFVDHJUSA-N	493.465	2.711	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc(Cl)cc3[nH]c2=O)[C@@H](O)c2ccco2)cc1	18100927	AOFZSBFZBLTBOC-HBTCSRNFSA-N	472.910	2.894	30	40	JFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)C1=C(N2)c2ccccc2C1=O	18219573	RXEWBLJGQDXPMP-HNNXBMFYSA-N	450.838	2.811	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)o1	20358455	NILGOCFXBRBXGI-ZHRRBRCNSA-N	452.507	2.822	30	40	JFEB	
O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C#Cc4cccs4)c3)cc21	23144515	HZOFTMULXUUAGV-UHFFFAOYSA-N	468.512	2.759	30	40	JFEB	
COC(=O)C[n+]1c(CN2CCOCC2)nc2ccc(Br)cc2c1-c1ccccc1	95618964	VCISRJNHRJCZQP-UHFFFAOYSA-N	457.348	2.957	30	40	JFEB	
CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302560	YKHFQGARLMIDKF-ZKACAFABSA-N	467.613	2.936	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102542884	NOPCOYRBZCLAEH-AYWGPLOBSA-N	466.534	2.766	30	40	JFEB	
C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N(C)C)cc1	2353801	DWBYLFMAYASIBI-BUVRLJJBSA-N	468.608	2.774	30	40	JFEB	
C=CCN(CC(=O)NCc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1C(F)(F)F	3329026	XIPQVOXDTYENSX-UHFFFAOYSA-N	470.469	2.985	30	40	JFEB	
CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N/Nc1cc(C(=O)OC)cc(OC)c1OC	4013318	NJPSGMCNBZYNCH-NLRVBDNBSA-N	497.504	2.898	30	40	JFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1C	8876944	DTXOFPKASIHSRK-UHFFFAOYSA-N	470.547	2.871	30	40	JFEB	biogenic
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCOCC2)cc1	9612958	BTZLGPPJQQNBJT-CJLVFECKSA-N	461.544	2.908	30	40	JFEB	
CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3c(C)oc(-n4cccc4)c3C#N)cc2)CC1	25914023	WGDWHOYVXWYKGB-UHFFFAOYSA-N	467.551	2.829	30	40	JFEB	
O=C(CNC(=O)c1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35278968	QEXGPTRAPATWSD-UHFFFAOYSA-N	450.520	2.679	30	40	JFEB	
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2Cl)CC1	59488655	MRHUONDHYTWJDZ-WSDLNYQXSA-N	465.919	2.580	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nnc4ccccn34)C[C@H]1C)C2=O	604404877	HVYKKDAAZVXFPE-SPSFWMDKSA-N	468.897	2.996	30	40	JFEB	biogenic
C=CCn1c(=O)/c(=C/c2c(O)ccc3ccccc23)s/c1=C(/C#N)c1nnc2n1CCCCC2	3174899	QNJTUIWJLRVHTN-IWZPIPTHSA-N	469.570	2.824	30	40	JFEB	
O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccc(I)cc2)c([N+](=O)[O-])c1	8648634	WPUIVWVZVYQUEV-CAOOACKPSA-N	494.209	2.724	30	40	JFEB	
Cc1ccc(NC(=O)/C=N/OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	9630749	XMXGESGCZHZPIF-YZSQISJMSA-N	494.573	2.622	30	40	JFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)c(OC)c1	16737476	XSNRFHANOATECN-OAQYLSRUSA-N	455.463	2.700	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1	32501570	CIXRFWAJSQJBAU-HDLZPDMHSA-N	462.568	2.717	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1OC	101305872	PMECNNPAPAWHAO-NZBXZTISSA-N	460.577	2.856	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	102894241	BAQQYSCXIVPTNJ-AYWGPLOBSA-N	465.550	2.897	30	40	JFEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	409125453	AKSGNSKKQHRJHN-SFQUDFHCSA-N	464.927	2.646	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222193	FFUFGBUCTLTXCE-BYNJWEBRSA-N	487.516	2.624	30	40	JFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9422237	FHSNKMUGSSOLDD-XDLCVMBESA-N	454.570	2.722	30	40	JFEB	
Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	12556605	RGBIMACDCKESFR-UHFFFAOYSA-N	477.546	2.562	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1F	13735845	YODRXLXWZOMYPK-OAQYLSRUSA-N	458.461	2.884	30	40	JFEB	
C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1-c1sc(N)nc1C	16755344	APJRDKPZYINHGM-UHFFFAOYSA-N	474.612	2.946	30	40	JFEB	
N#Cc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	19027358	VVIUVXSWCZRYTO-UHFFFAOYSA-N	456.520	2.864	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32639621	HMUVNSOUVCMUKA-GREVDYEHSA-N	480.951	2.749	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310804	XNRWXAYMQDMTDO-XWFMMPOZSA-N	467.613	2.820	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	103572501	CZNRMKQBEZJXCZ-OBVHCKHUSA-N	499.564	2.809	30	40	JFEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9329803	NJUZKUMBZQWCGD-SANMLTNESA-N	478.501	2.593	30	40	JFEB	
Cc1ccc(NC(=O)/C(C#N)=N/Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1	12584924	ATJMVHWAKHOTDK-LGUFXXKBSA-N	475.958	2.908	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1cccc(F)c1	13682937	LBOSKJFELWQDRL-FQEVSTJZSA-N	453.470	2.801	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	102737195	FOOOWGKPJFXOAH-JBCNATCCSA-N	458.461	2.727	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1	224956542	QFZDTGHOTZJQTE-LBPRGKRZSA-N	487.585	2.916	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	8826912	VCAMGWHBRJACRQ-JOCHJYFZSA-N	464.497	2.692	30	40	JFEB	
Cc1cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	9235273	VLDBQVHFIDIEMQ-SGOHWPKCSA-N	475.386	2.614	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13623506	RNJTWPAZJXFPGF-GLYQVZKVSA-N	480.615	2.776	30	40	JFEB	
C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100670227	VWDCULSUQNASSX-JUAFXFSUSA-N	470.522	2.750	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302782	CEKQOPNNZVISNZ-DGACYOFESA-N	458.605	2.968	30	40	JFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102893166	XPCNZZYEWKMNIX-HOGKFDNTSA-N	461.474	2.872	30	40	JFEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409142629	ANRKSEXQLSETGN-UXBLZVDNSA-N	496.042	2.680	30	40	JFEB	
O=C1N=C(N2CCOCC2)CCN1C(/N=C(/c1ccccc1)N1CCOCC1)=C(Cl)Cl	16450722	RAMWYMMHQLBOSU-PLRJNAJWSA-N	466.369	2.926	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102886665	LGDXNJMLRPXVPL-GHNGSUTGSA-N	491.294	2.788	30	40	JFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102896849	DPOWCQNIVXMQNZ-MOBKVPTQSA-N	461.474	2.872	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)o1	102930756	QOARPYGXCAANJH-PGVNHDJNSA-N	464.522	2.606	30	40	JFEB	
COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409281892	FKHQRVWOXDUPRB-UHFFFAOYSA-N	475.255	2.810	30	40	JFEB	
CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575425414	YWLGKOOSXGWAOO-LLVKDONJSA-N	488.223	2.785	30	40	JFEB	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCOCC3)n1)OCO2	4017937	LVVDRXIPMDROJG-WSDLNYQXSA-N	464.442	2.535	30	40	JFEB	
Cn1c([C@H](C#N)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nc2ccccc21	6134567	MDTKQJHETJHBLN-MRXNPFEDSA-N	458.927	2.738	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1C	9066937	RCBWSWCIDMXOOS-HXUWFJFHSA-N	454.527	2.733	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)c1	17836259	KSXIWFLQGCUCEX-RKBINYIWSA-N	499.527	2.767	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C2C(=N/NS(=O)(=O)c3ccc(C)cc3)\[C@@H]3CC[C@H]\2C3)cc1	104187042	HRPPPVYBPHTHCE-PVFCDTDWSA-N	460.581	2.702	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409407381	MKTRROBCNAFXBP-KMNSEVKQSA-N	461.858	2.720	30	40	JFEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(N)=O)ccc1Cl	2661830	DQFHMLIGDMGCDG-UHFFFAOYSA-N	486.333	2.726	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	8779484	GGRPHBKPKKFCDR-NRFANRHFSA-N	486.521	2.524	30	40	JFEB	
CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc1N	9224268	LXIJATBWUMYGIR-UHFFFAOYSA-N	489.579	2.712	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccccc1	9284280	IEMUXZQTMSAXPN-UHFFFAOYSA-N	499.618	2.883	30	40	JFEB	
COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N	12565570	SJSGUAVJYVJULF-IYPOZPNPSA-N	490.516	2.979	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccccc1F	13733160	GRZUBAYSLKUXCX-FQEVSTJZSA-N	453.470	2.801	30	40	JFEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccnc1	72191614	QUTVRZYANNBWGS-UHFFFAOYSA-N	452.540	2.571	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	101315801	JXCXJOFOHCPCSX-IVHAYALXSA-N	451.353	2.850	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	102368883	LOSIOBKCFMNBQI-ZHHPLPSFSA-N	466.534	2.933	30	40	JFEB	
N#Cc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	253398200	GSJIVYSWSULRCH-LSQMVHIFSA-N	488.588	2.721	30	40	JFEB	
COc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3OC)nc(N3CCOCC3)n2)cc1	14920287	RXBDZSCLPOJPBH-OEAKJJBVSA-N	480.485	2.823	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	20057707	HDFNICVHAKLJNP-OAQYLSRUSA-N	486.521	2.606	30	40	JFEB	
Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)c(=O)n(-c2ccccc2)n1C	59488600	ILQRGKWHRJSYTF-CVKSISIWSA-N	462.510	2.845	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(OCC#N)cc4)[C@H]23)cc1	100204901	CYYRCAGFNPTTNN-JSFPSQRZSA-N	485.496	2.940	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1	102541114	ICQJISONFDKGGJ-ZHHPLPSFSA-N	496.560	2.856	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102858291	GGMRGUCAWXGHEB-WOOAAIBNSA-N	457.552	2.522	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C)cc1	408943173	FGPJJZHRWCZUHP-ASVXZCSJSA-N	482.537	2.516	30	40	JFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c(I)c2)C1=O	409087335	YJEMATXQVHUABK-WQLSENKSSA-N	473.288	2.955	30	40	JFEB	
O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	409406847	DGRCYHRYGOHLCB-KODHJQJWSA-N	476.401	2.863	30	40	JFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)c(OC)c1	6243433	WOYMIFVNIZIMNJ-YOKWNPFVSA-N	464.543	2.850	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9345571	GWIIPMXLALPMLX-BYNJWEBRSA-N	485.500	2.726	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCc2ccccc2C1	12421132	YLVXTJGUKFRHPY-UHFFFAOYSA-N	450.520	2.797	30	40	JFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639564	FTMPUZRQXHHKHC-BREGNPSQSA-N	464.350	2.693	30	40	JFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408729709	ILABJXZWOWSULU-WVWKGNOCSA-N	462.531	2.798	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	9177606	LLWAGVNWCBPDGA-OAQYLSRUSA-N	497.548	2.735	30	40	JFEB	
COc1cc(/C=N/NC(=S)NCCc2ccccc2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	9562685	STPWWLSPQFQNGK-OLFLYCSZSA-N	484.622	2.751	30	40	JFEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	9860376	MAWHUJAZHRSJMD-PMACEKPBSA-N	491.038	2.792	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	11859632	FIEAZSWNBTYTMJ-COPMAWBXSA-N	491.591	2.749	30	40	JFEB	
C=CCn1c(SCC(=O)N(CCC)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1OC	13013494	KCBNWRUBPBIPTK-MRXNPFEDSA-N	464.613	2.658	30	40	JFEB	
COCCCNC(=O)c1c(NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)sc2c1CCCC2	32932232	KGMPAIBTSADZIQ-UHFFFAOYSA-N	482.566	2.503	30	40	JFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	96306589	NITIBNLVUHBVKY-VULFUBBASA-N	460.538	2.944	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc(I)c1O	100527143	KRLLFZQERKTYRK-DDIWDPFGSA-N	464.259	2.537	30	40	JFEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(O)c1	102924212	HSFZJMJIUVUIDF-QFIPXVFZSA-N	487.512	2.501	30	40	JFEB	
CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253534195	KQBCIGPPRFLKLS-UGZWERLZSA-N	478.670	2.985	30	40	JFEB	biogenic,in-vitro
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC	409124556	AXHWOCCMMYYTDA-MDWZMJQESA-N	487.271	2.823	30	40	JFEB	
COc1cc(C2=NO[C@](CC(=O)O)(C(=O)Nc3ccc(C(C)=O)cc3)C2)ccc1OCC#N	9043356	NOXXOHYAIVTXLU-HSZRJFAPSA-N	451.435	2.777	30	40	JFEB	
Cc1ccccc1-n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1N1CCOCC1	12511375	AIHHUZBBXPAIBM-UHFFFAOYSA-N	473.562	2.938	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1	12573816	BPMJHGGBUGVSHL-UBKPWBPPSA-N	494.121	2.919	30	40	JFEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\NC(=S)N3CCCCCC3)c3ccccc32)CC1	20394475	OWHHLTCLKCFFGN-DAFNUICNSA-N	471.627	2.720	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1	409072543	CPTAFZMISVRQDZ-UHFFFAOYSA-N	490.921	2.984	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8982060	CKIBWBMOKDUHGG-QFIPXVFZSA-N	464.518	2.692	30	40	JFEB	
Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C#N)n2C)S(C)(=O)=O)cc1	15019652	DKELGTMODXUBQR-UHFFFAOYSA-N	470.580	2.692	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)CC2)cc1	23819383	FPWXEMKVECKFOZ-XDHOZWIPSA-N	478.618	2.915	30	40	JFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	102402543	UAYCDYLDJLULJZ-MOBKVPTQSA-N	452.555	2.904	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1C	102536783	QYQFODXZLPAODE-ASBZNUFUSA-N	487.578	2.624	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)c1C	102538390	XWPITKAJEKJQOI-PGVNHDJNSA-N	497.548	2.578	30	40	JFEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104057925	CRONVERWYNSTMA-BQJUDKOJSA-N	498.575	2.659	30	40	JFEB	
COc1ccc(C(=O)Oc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])cc1	409406756	CLSOBIMVROYGQF-HZVDNRATSA-N	461.430	2.964	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)n(C[C@@H]2CCCO2)c1C	22788211	FQIUJXOCJWLXAL-QHCPKHFHSA-N	477.609	2.847	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1sccc1C	408959178	YPESBHLKBAFROF-VNFKXGFSSA-N	488.566	2.577	30	40	JFEB	
C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1[C@H]1CCS(=O)(=O)C1	8708240	WNAPZRUOHZOYJL-NSHDSACASA-N	451.961	2.548	30	40	JFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	102402545	UAYCDYLDJLULJZ-HOGKFDNTSA-N	452.555	2.904	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	9275628	WWRADKIBTLWNIY-JOCHJYFZSA-N	499.564	2.965	30	40	JFEB	biogenic
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCCC2)cc2c1OCO2	85413539	MMLOHFQJHJPPCS-QFIPXVFZSA-N	494.500	2.827	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309290	IKQOOPCTBTUNFI-ZKACAFABSA-N	483.612	2.602	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102874760	DNGDUBDUKYGGQC-HFEWCJDKSA-N	476.533	2.803	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c1C	102928745	BVEPTLBPXQSQBY-ASBZNUFUSA-N	457.502	2.931	30	40	JFEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)O	409103116	AQOPJDHTLNXMNF-CNHKJKLMSA-N	472.195	2.512	30	40	JFEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	2222061	GZCPJSSMQZPMDX-XRMUUGKUSA-N	498.520	2.958	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1	4762670	AKYMVJSQYVFXRS-MMACOIQUSA-N	457.523	2.973	30	40	JFEB	
CCOC(=O)/C(=C\c1cc(Br)cs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	9442806	VGPMGACAFGAWNF-ZSOIEALJSA-N	484.349	2.871	30	40	JFEB	
N#Cc1c(COC(=O)CNC(=O)c2ccccc2I)cn2ccccc12	12936617	JFGLSKDEWLROPN-UHFFFAOYSA-N	459.243	2.889	30	40	JFEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccncc3)oc12	102531426	SJDFVGSLMBJVTD-MOBKVPTQSA-N	477.517	2.980	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1	2704342	LHAGLVQEKHEXTH-FBHQFGEZSA-N	491.525	2.881	30	40	JFEB	
C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C#N)C1	9052164	MZWDTILFMAAVMO-OAHLLOKOSA-N	475.592	2.783	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	9177850	YTOGRTAJFGDDOX-HOGKFDNTSA-N	452.507	2.907	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)cc2C1=O	20923738	KYGGHEBPXPKIRK-UHFFFAOYSA-N	465.506	2.977	30	40	JFEB	
CCOC(=O)c1oc2ccc(Br)cc2c1Cn1c(=O)c(C#N)c2n(c1=O)CCC2	32392858	XSZBVPVGQWXSFD-UHFFFAOYSA-N	458.268	2.562	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(C)c2ccccc23)cc1	2489214	AYLAUVJKLNQLQP-SANMLTNESA-N	462.502	2.997	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)NCc1ccccc1	10041132	JTKRYOGBTBWYOG-UHFFFAOYSA-N	481.578	2.820	30	40	JFEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2	12796398	FIVLZADIPBESOA-UHFFFAOYSA-N	483.594	2.632	30	40	JFEB	
C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccc(OCc2ccccc2)c1	33395588	OEVWGUGKGAOLAU-ITYLOYPMSA-N	475.553	2.570	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102542889	NOPCOYRBZCLAEH-ZHHPLPSFSA-N	466.534	2.766	30	40	JFEB	
C=C1C[C@@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]12C	253371262	ARHZXCIVYQVVOK-WJAXAZLISA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCC#N)c3)c2=O)=N1	409030522	DRVVLTIKPZZUAU-GFCAVMEOSA-N	459.527	2.701	30	40	JFEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NCCCOC)c3nc4ccccc4nc32)ccc1O	2248025	ZOHGILVDKQZYDT-MZJWZYIUSA-N	462.510	2.920	30	40	JFEB	
COC(=O)c1cc2ccc1OCC#CC#CCOc1ccc(cc1C(=O)OC)OCC#CC#CCO2	5618599	AXAPDZJDQLTGBU-UHFFFAOYSA-N	484.460	2.502	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1	9556807	FQQGYFLDWFCOQL-RUZDIDTESA-N	450.491	2.831	30	40	JFEB	
N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1	9591245	BWHQVLJDWWVMQA-UHFFFAOYSA-N	473.555	2.769	30	40	JFEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	408754304	MMHQPYCEYOJOGB-DJKKODMXSA-N	458.359	2.701	30	40	JFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	4744085	XOQOMKHSENZMAZ-OOACPSMNSA-N	495.410	2.892	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)cc1	4761936	QGRSDRKOBWOVQF-UQIDSAAFSA-N	457.523	2.973	30	40	JFEB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	5397580	MMUDGNVUBWSVPJ-MYDTUXCISA-N	488.573	2.957	30	40	JFEB	biogenic,in-vitro
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	13692556	HPKYOHSTKIKHRR-FQEVSTJZSA-N	457.914	2.654	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20219521	KRUOMURMDFXXER-QFIPXVFZSA-N	452.507	2.996	30	40	JFEB	
C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccc(F)cc2)CC1	22929386	QZHMNFLWTJJSEY-QHCPKHFHSA-N	452.534	2.771	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	35880455	XZSIBNOTUHHFOF-OWOPXTPDSA-N	488.493	2.874	30	40	JFEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)c(OC)c1	54333086	YKOXDPSQBPHMAC-INLLTYMYSA-N	471.531	2.967	30	40	JFEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccco3)oc12	102483011	JYZMHHXLAASDJH-NHFXJNLRSA-N	452.463	2.788	30	40	JFEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCC(=O)Nc2ccccc2)c1	409410144	ZKWQNHQILUOWTD-WDIJOQRFSA-N	458.518	2.911	30	40	JFEB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C#N)[C@H]1c1ccccc1Cl	2223717	ZIHVLAOVSVRXDL-DAIOKFOQSA-N	484.364	2.817	30	40	JFEB	
Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	4119356	CNOXGCCSMVYXIU-FYJGNVAPSA-N	462.352	2.613	30	40	JFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	8990642	YASFCQVGJHZYMW-KJODZNIWSA-N	458.517	2.533	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1	9441126	CVRHRTTYWLKWIH-HNNXBMFYSA-N	453.536	2.744	30	40	JFEB	
Cc1c(N2C(=O)[C@H](CC(=O)O)S/C2=N\C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	16712030	UKVJJYBRSCUWKM-TZFALNRWSA-N	464.503	2.604	30	40	JFEB	
COCCCn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)C(C)(C)C	33431656	RPVCCAGCEVKCAV-MCJPXIEYSA-N	480.533	2.675	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302772	LXBCICJKDJHDRC-ZOSYWJFYSA-N	462.568	2.717	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)c1	102746361	RCQDMNBXOZPZCU-JBCNATCCSA-N	458.486	2.835	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102866598	QGOMBAZVQHYDPP-LFVOPCPISA-N	457.508	2.800	30	40	JFEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1	16736465	GCIGUQZBIMSAFG-UYRXBGFRSA-N	451.504	2.956	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	20264831	XZTOMPGXTZHJIH-JOCHJYFZSA-N	470.522	2.861	30	40	JFEB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1	32736603	OVELUNWRLNQUIW-CYBMUJFWSA-N	485.440	2.961	30	40	JFEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1	33662908	SHYVQSBUNCQPSU-UHFFFAOYSA-N	458.569	2.633	30	40	JFEB	
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)CC1	100153094	LJPRKSLRVRGWTE-ATJXCDBQSA-N	457.512	2.808	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	102437676	PICARNUASGIMEM-NXLSWJSLSA-N	479.577	2.905	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC	102714333	OCXMIXIUTPMHSZ-PTOKGBLOSA-N	464.540	2.754	30	40	JFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cc(Br)c(OC)c(OCC)c1)N2	105628135	QARKARWJFIQOAM-UKTHLTGXSA-N	464.316	2.776	30	40	JFEB	
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)n1	8299933	VDJJWNGZBOYCEV-JFJDKTSWSA-N	472.505	2.792	30	40	JFEB	biogenic,in-vitro
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9042216	MTRNUSFWVQFXDC-HOGKFDNTSA-N	452.507	2.988	30	40	JFEB	
COC(=O)COc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409407721	NWDMURYOCIFEGW-FCIDVOKBSA-N	497.729	2.804	30	40	JFEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1	2252713	DHCKLVUKPAKNGP-NXMRUKSJSA-N	472.505	2.744	30	40	JFEB	
C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C	31160255	NETXGRNQKFELFY-JTUYPFQTSA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	102863624	USBZSJABXZNCOF-IAMBOQNYSA-N	499.564	2.809	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	102896438	RWYZCLZZTCFHLS-MOBKVPTQSA-N	452.507	2.927	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H](O)COC(C)C)C[C@H]1C)C2=O	604405564	QMMCFODLVOITAB-OQQHHNTDSA-N	453.919	2.539	30	40	JFEB	biogenic
CCOCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3ccccc3nc21	9281357	HUTXEEVXTLPOKC-XAYXJRQQSA-N	486.488	2.905	30	40	JFEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1	12421323	OSTRSJUZVWYGSC-UHFFFAOYSA-N	481.578	2.778	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147706	OSOXCMFJXLWVJX-HHHXNRCGSA-N	475.545	2.912	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(NC(C)=O)cc3)nnc12	25339904	GWQYPMZUWBWDFN-UHFFFAOYSA-N	462.535	2.597	30	40	JFEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102872111	ZDAJIHNLFSXDQP-GOBJLOIFSA-N	479.470	2.869	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OC	408727824	GRROBGZSKIROHD-PTBJXPHRSA-N	478.286	2.840	30	40	JFEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O	2401576	SMTULXNLKAYGAE-ZFFAWQCASA-N	481.577	2.770	30	40	JFEB	
N/C(=N/N=C/c1ccc(O)c(O)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	4679172	MCJLDBMVKZZHHA-MNPVBQOISA-N	463.313	2.574	30	40	JFEB	
C/C(O)=N\c1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)N(C)C2CCCCC2)cc1	12939382	MDBSFQAVRBHHBL-OAHLLOKOSA-N	453.561	2.638	30	40	JFEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	102625631	TZEXZGYAKWNMMC-RFCDJESRSA-N	490.512	2.579	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	102928906	NXEQTSPBFCQYLD-HOGKFDNTSA-N	454.498	2.897	30	40	JFEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(=O)OC)cc1	2393367	ARLXCMBCROEZPB-LGJNPRDNSA-N	456.462	2.610	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1	12551616	FPIVUMUGARKCLA-FOKLQQMPSA-N	483.326	2.689	30	40	JFEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCCCC4)CC3)nc(-c3ccco3)c2CO1	13656089	JXGPFZGCORPYJD-UHFFFAOYSA-N	477.565	2.726	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC	32507340	PXZTYNAQGUSLEH-RPPHORKFSA-N	478.567	2.683	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635326	RVFRWCLTNALPBT-OBVRQNTFSA-N	477.967	2.605	30	40	JFEB	
N#CCCN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1	36360251	NCPFRTDIYDBFTE-IBGZPJMESA-N	463.332	2.535	30	40	JFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309478	VCLCHWPZFBBRJP-LHUFXSHWSA-N	467.613	2.820	30	40	JFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315463	BDAMGRQRYNZXAH-YVQFLURJSA-N	450.532	2.847	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102499118	WWPQSCDCDLSMQY-NHFXJNLRSA-N	471.579	2.913	30	40	JFEB	
COc1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408528698	BSBCVAORBSJBKB-OAHLLOKOSA-N	463.231	2.901	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	9041067	USNVCLDDTWAWMI-MRJHHRETSA-N	469.469	2.878	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	9237226	CNKIERHQWVSDPC-TZRHOOKKSA-N	451.353	2.850	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)NC1CCCCC1	10127404	BKTMZZPRAZFRES-UHFFFAOYSA-N	473.599	2.952	30	40	JFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639590	BDWDZSBWQAAXTG-GGNAOWBESA-N	478.377	2.939	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100918765	KXJNVASTHYNKNF-QCLNCQLRSA-N	459.549	2.899	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317479	WOBSIRWKUDNDAN-HFXWAVGVSA-N	474.560	2.732	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	102887945	NCGQEEQNNXGZDR-HOGKFDNTSA-N	452.507	2.982	30	40	JFEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccc(I)c2)C1=O	408537989	YDPRSZVMKJNXJQ-ZDUSSCGKSA-N	463.231	2.901	30	40	JFEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O	409406604	RFBPKZBXUUBKSU-UHFFFAOYSA-N	458.474	2.827	30	40	JFEB	
N#CCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc2c(c1)OCCO2	3456391	NHSGTKDNBARUKA-UHFFFAOYSA-N	453.476	2.606	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	9270488	VULCMNAPGRCBIZ-MRJHHRETSA-N	469.494	2.985	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCC(=O)OCC	108210510	ZTOWGDIXIXLPAM-WOJGMQOQSA-N	468.462	2.621	30	40	JFEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O	409046282	JTQWJTKOTIOZJV-MDWZMJQESA-N	457.245	2.513	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	16735132	XFKCRSJLXCXBQI-AOMKIAJQSA-N	467.474	2.929	30	40	JFEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccc(OC)cc2)CC1	16757183	OWPWRGIQUXPYAW-NRFANRHFSA-N	458.566	2.746	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309790	PNSFLGFCQVZBGE-NRFANRHFSA-N	468.506	2.717	30	40	JFEB	
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)c1OC	54333112	GROORNNTALFKHM-NAGKPISUSA-N	471.531	2.967	30	40	JFEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1	102804015	UCOCHGHHXGFOFN-NHFXJNLRSA-N	467.503	2.547	30	40	JFEB	
COc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)cc(I)c1OCC(=O)O	408904001	CDVFSFMTLLHVDS-GXHLCREISA-N	471.203	2.918	30	40	JFEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	3255362	HSPBEHBAMYGOAL-FYNIDAKTSA-N	467.497	2.626	30	40	JFEB	
CCCn1nnnc1/N=C(\O)c1cc(I)ccc1I	22740451	MFTIIBVBRDMWEC-UHFFFAOYSA-N	483.051	2.929	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)n(C[C@@H]2CCCO2)c1C	35392890	UQISGWDBQCOAOC-SFHVURJKSA-N	455.584	2.614	30	40	JFEB	
CC(C)N1CCC(NC(=O)c2csc(Nc3nccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1	585293452	HQPBIJZHVFVLEL-KRWDZBQOSA-N	468.631	2.982	30	40	JFEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1	2189741	YYRVBXQJJSWCLJ-PHJXOXRPSA-N	450.516	2.956	30	40	JFEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccccc3)n(-c3ccccc3)c2=O)cc1OC	8951689	UTTBVEACQPEHDO-SQLIVYMWSA-N	497.576	2.736	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	13733618	KCTSRYDOYLVCMR-NRFANRHFSA-N	458.461	2.884	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192904	LYUQAXBKQUETBN-VWLOTQADSA-N	451.498	2.795	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193225	HAPCKRBBHIJKSW-HPGBDJQBSA-N	487.556	2.837	30	40	JFEB	
C=C1C[C@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C	35270720	CFNGSKADTXWJDG-PGGNUZPRSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
N#Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)cc1	97122986	WPNVNQZGHIGEKT-OAQYLSRUSA-N	476.924	2.673	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1OC	102932915	CUKFCZHTJMUFJI-HOGKFDNTSA-N	470.497	2.597	30	40	JFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	9302812	MSGNFWHQNNQTBM-PTKDIBRRSA-N	450.925	2.984	30	40	JFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	48263623	VAALALAMEXBVOO-UHFFFAOYSA-N	451.527	2.952	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@]34C(=O)N(C)c3ccccc34)ccc2O1	9557238	CCRFDBPSCOXETI-SICZQGKRSA-N	474.513	2.898	30	40	JFEB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	9631062	DKUANJCEUFNNPM-UHFFFAOYSA-N	470.913	2.514	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1	35392660	DVFZRABNKGVSJO-XMMPIXPASA-N	480.615	2.832	30	40	JFEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	35465879	ARHZXCIVYQVVOK-OJXUJTMOSA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
C#CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)CC(F)(F)F	40152857	OZIPTLMNOVSETR-UHFFFAOYSA-N	461.506	2.696	30	40	JFEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	100910824	XQLGFDHONDELJD-TXPKVOOTSA-N	499.306	2.967	30	40	JFEB	
N#Cc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1	1565556558	VNSYNYLBPPPRII-NAKRPHOHSA-N	466.541	2.920	30	40	JFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)cc1	10912459	OCIJKRROHVTRPQ-UHFFFAOYSA-N	479.514	2.859	30	40	JFEB	
C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C	31160263	NETXGRNQKFELFY-PGDCCCOZSA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895825	XKVNMDZENLQXAD-OLRQPGBRSA-N	465.528	2.872	30	40	JFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101310054	HZAAFXZIIQHUTP-MGKMZIABSA-N	467.613	2.820	30	40	JFEB	
CCOC(=O)COc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409343691	FCRNESVCFXTYPQ-UHFFFAOYSA-N	476.283	2.697	30	40	JFEB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)o2)cc1	2723608	UQTLIMQCMPQGHY-UHFFFAOYSA-N	480.506	2.816	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	9271682	XYYHVGUKTUYPPV-MRJHHRETSA-N	469.538	2.871	30	40	JFEB	
C=CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(OC)c1	12916745	SRBPDVKWQVMNKI-UHFFFAOYSA-N	464.971	2.989	30	40	JFEB	
O=C1C(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)=CO[C@@H]2C=CC=C[C@@H]12	15018543	SMVDVPUQMYLKDL-QOFMVDTBSA-N	477.542	2.509	30	40	JFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639563	FTMPUZRQXHHKHC-YXEAAEFPSA-N	464.350	2.693	30	40	JFEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1	36357657	XXUFVIZUCWPHGV-HXUWFJFHSA-N	453.886	2.594	30	40	JFEB	
Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302111	MFVSXGYNQYQKLY-JLBSRVSVSA-N	467.613	2.507	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	102864325	IHDIVMNGEHOEAZ-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
COC(=O)[C@@H](/C(=N\N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O	104291053	VRDYVBUXWBMQOP-GQSOEDCZSA-N	493.263	2.760	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	9464987	MGLYUBYERVOERT-SFHVURJKSA-N	491.294	2.945	30	40	JFEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC	13748271	JZTGFEORAWVETB-JAIQZWGSSA-N	481.530	2.965	30	40	JFEB	
COc1cc(/C=C/C(=O)Nc2ccc(CCN3CCC(C(N)=O)CC3)cc2)ccc1OCC#N	58182273	MHGJDSKBZWXDNY-WEVVVXLNSA-N	462.550	2.989	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1C	4039899	JWDSLDSGEQGXIL-QFIPXVFZSA-N	496.564	2.504	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)n(Cc2ccccc2)c1C	12791248	FDPHSSMMLRWJNO-SFHVURJKSA-N	451.556	2.921	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1	14257319	KHZKOAZLLALMEI-QDUHJBTASA-N	459.527	2.701	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639193	AXIYJOXCFNDCQQ-HKKHXYRBSA-N	491.994	2.995	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1OC	101300227	ADIVBDHCOBZHBD-CVGGIDTCSA-N	489.619	2.614	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccs2)cc1	102369225	HLMYPXOAOSQUMH-MRJHHRETSA-N	455.580	2.862	30	40	JFEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1C	9093245	WTSPKXGKICHSLB-UHFFFAOYSA-N	486.594	2.787	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC	9144637	YNWZLPXYUUOFKE-MDWZMJQESA-N	487.271	2.521	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	9425053	JRKJLYHUOHZEGK-YSURURNPSA-N	458.309	2.630	30	40	JFEB	
COc1ccc(/N=C(\O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1OC	13567079	RHQJQQZIFFHZAX-UHFFFAOYSA-N	450.513	2.700	30	40	JFEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	16750624	MUQRUAHXVSSCBA-DEOSSOPVSA-N	478.545	2.931	30	40	JFEB	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12	68601755	ANOWPNYPPUNRPF-VRPQSPRXSA-N	472.534	2.878	30	40	JFEB	
CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)[C@H]2CCN(c3ccccc3Br)C2=O)cc1	78564617	WXBCTYXHMOGKRX-MRXNPFEDSA-N	494.367	2.784	30	40	JFEB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(OCC#N)cc4)[C@H]23)cc1	100204985	PNHQYAARBFXBNH-JSFPSQRZSA-N	471.469	2.689	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302626	VUWPFOZGVPAGCW-DGACYOFESA-N	474.604	2.586	30	40	JFEB	
C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102666333	VWDCULSUQNASSX-ZXIXUEFNSA-N	470.522	2.750	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCCc1ccccc1	107564858	ASBTVLSUDUPJPH-UHFFFAOYSA-N	453.543	2.984	30	40	JFEB	
CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C	1772572737	ZDXIDBRGTYDHBQ-UHFFFAOYSA-N	471.443	2.843	30	40	JFEB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	3293959	FMJFLMPRTCOUOC-UHFFFAOYSA-N	461.565	2.657	30	40	JFEB	
Cc1ccc(-n2cnn(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2=S)c(C)c1	12558442	OSOHSDZWWMTQLN-UHFFFAOYSA-N	468.608	2.856	30	40	JFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1	20230158	WYTDYBMHXOIXOB-HXUWFJFHSA-N	453.451	2.506	30	40	JFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	23023514	BPWDXMNHYMDTTN-UHFFFAOYSA-N	453.572	2.802	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(OC)cc2)cc1	32508323	DUTUGOXBEHPZHU-LPDJZZSPSA-N	460.577	2.544	30	40	JFEB	
COC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409404797	LZYWQBIAQHKTDA-XJSUSFSXSA-N	477.311	2.539	30	40	JFEB	
COC(=O)C[C@@H](c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O)c1coc2ccccc2c1=O	1081803866	GSRSROYDNMSZEZ-VYVDHXHBSA-N	477.469	2.942	30	40	JFEB	
CN(C)c1ccc(/C=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1	1669815	PCVMQTPSGLVYNX-RGVLZGJSSA-N	450.494	2.855	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC	9354126	DEIZTHAXQLDCNU-AYWGPLOBSA-N	482.533	2.848	30	40	JFEB	
Nc1ncnc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc([N+](=O)[O-])cc3)CC2)c1[N+](=O)[O-]	13165656	QYOXGWVIJVMYII-FNAFRIRQSA-N	466.458	2.737	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	13810279	JIEJGGNHQILCNX-AYWGPLOBSA-N	497.576	2.867	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCN1CCOCC1	20310367	DLAHGFJFUPUDOI-NRFANRHFSA-N	472.925	2.965	30	40	JFEB	
C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br	59139392	JQPIOONTOYWADU-UHFFFAOYSA-N	472.158	2.822	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)c(OCC)c2)cc1	102614462	ULGPPMCBFYATLV-MOBKVPTQSA-N	471.506	2.620	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8715767	LXNQVLQGHZYNAB-QFIPXVFZSA-N	452.507	2.701	30	40	JFEB	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@H]1C	8952645	XVGNCXGTKQLGAI-QKDWZBLESA-N	458.463	2.815	30	40	JFEB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1C	12623630	HNBURTSOFPGART-UHFFFAOYSA-N	486.550	2.673	30	40	JFEB	
COc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])S2)cc1	13388816	SYEKXPKYISXHBL-RQZCQDPDSA-N	479.492	2.569	30	40	JFEB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	16044649	ZCTTVQDZYMNKGM-UHFFFAOYSA-N	481.530	2.770	30	40	JFEB	
Cc1ccccc1-n1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCCC1	33382997	HHHIMCZANIAUBW-OTKMYCFOSA-N	481.524	2.934	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304662	YALAUCMPLTVYBW-ZBMNEDONSA-N	476.576	2.557	30	40	JFEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	409011855	OKTWEHDCZJJFSV-XKZIYDEJSA-N	473.442	2.585	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409035786	QFPRNUIQEWKRJG-FOOJEKODSA-N	488.565	2.819	30	40	JFEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409279056	GKRQMWFSUHIYPV-UHFFFAOYSA-N	459.300	2.612	30	40	JFEB	
Cc1ccc(CN2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1C#N	1549174394	COENGIWIFYNGTN-RUZDIDTESA-N	472.589	2.928	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	4766280	JQVJNXWRJGKHCQ-PRPYNDMISA-N	495.528	2.904	30	40	JFEB	
CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@H](C)O1	5810388	UPVTZWFGRUWONI-JGNHQEBTSA-N	451.453	2.676	30	40	JFEB	
O=C(c1ccc(Cl)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccc2)CC1	9529941	DAGKVQFRDHNEHB-VQTJNVASSA-N	491.038	2.792	30	40	JFEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)N2CCCC[C@H]2C)cc(C#N)c1=O	9561716	RBWLACKZAIMOGT-GOSISDBHSA-N	481.549	2.776	30	40	JFEB	
CC(=O)NCc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)n2)cc1	25531827	INYVZQFPXUEMGW-UHFFFAOYSA-N	483.575	2.577	30	40	JFEB	
Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1C	408731183	YHVHXJNXZQBYAQ-DNTJNYDQSA-N	465.386	3.341	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506450	BLVRIXUZYDTCGT-YGEBYEJLSA-N	493.529	2.832	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	102009342	DYMIYPIGNVLNED-YIILKADPSA-N	481.501	2.596	30	40	JFEB	
CCCC(=O)O[C@]1(C(=O)CO)CC[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	263583827	BQEJAAIPKDQEPV-YVTMAUMFSA-N	466.521	2.949	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	8985232	LSPAAODKSYWWBT-OAQYLSRUSA-N	476.533	2.878	30	40	JFEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	9263839	INEHHEKHKGKGQI-UHFFFAOYSA-N	464.551	2.964	30	40	JFEB	
COc1ccc2nc(NCCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1	35313917	DRXNAPGGPWUWTL-UHFFFAOYSA-N	454.508	2.667	30	40	JFEB	
Fc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	59418293	FJXQBOSSPLQQFL-WPWMEQJKSA-N	493.543	2.709	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc5c(c4)OCO5)n(CC(C)C)c3nc12	102653046	SGUBECVQQMGKRC-SLMZUGIISA-N	455.474	2.955	30	40	JFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc(S(N)(=O)=O)cc1	13136934	NOVZWQGIDFGIBN-IJCFDHGGSA-N	460.581	2.931	30	40	JFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18199051	UWDHPMUUXLXHHN-CMJOXMDJSA-N	491.504	2.757	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc2ccccc2c1O	20309138	GPWJQMZSMHVIPS-QFIPXVFZSA-N	459.502	2.851	30	40	JFEB	
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)S(C)(=O)=O	23124883	MFKHAWCVJXIDGD-UHFFFAOYSA-N	492.623	2.651	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)O	409065659	IOUUSJXJIKOILH-LDADJPATSA-N	450.447	2.944	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	9235172	RFKKYFDYZBTEKG-JOCHJYFZSA-N	499.564	2.965	30	40	JFEB	
O=C(COC(=O)C1(c2ccccc2)CCC1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	16376776	HAIQFPIFZFFQJP-UHFFFAOYSA-N	455.536	2.761	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32504208	FCSABALGMWOICV-MVYQIASVSA-N	460.577	2.856	30	40	JFEB	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	85340910	QVORLEZTALRJNW-WBTQUOTHSA-N	492.565	2.900	30	40	JFEB	biogenic,in-vitro
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	102532511	KYWNVPCLANSZDX-HOGKFDNTSA-N	452.507	2.840	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	104245634	RYZWSJQXZKJTQR-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cccs1	408769909	QLPMPHCKIISYKG-LVSKKATPSA-N	465.556	2.762	30	40	JFEB	
CCOc1cc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	8974904	ISPRVHSRODVEHE-XMFPMMMJSA-N	477.402	2.868	30	40	JFEB	
CSCC[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O	8994567	JRPOWKKUAUSKTB-XLXASQRYSA-N	450.516	2.889	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	9177853	YTOGRTAJFGDDOX-MOBKVPTQSA-N	452.507	2.907	30	40	JFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)c1ccc2c(c1)OCO2	9423699	GHIZILWWAFKSSQ-PTKDIBRRSA-N	450.925	2.984	30	40	JFEB	
COc1ccc(OC)c(/C=C2\Oc3c(cc(CN[C@@H]4CCS(=O)(=O)C4)c(O)c3C)C2=O)c1	57312236	VOHAJXOTMIVLAY-HSGPEQJXSA-N	459.520	2.611	30	40	JFEB	
CCCCc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	95478930	GPNMEATXDMBYCN-UHFFFAOYSA-N	479.581	2.705	30	40	JFEB	
Cc1nn(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c(C#N)c1C	8825777	MQLJMFAEJWAHGB-UHFFFAOYSA-N	455.824	2.501	30	40	JFEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccc(Cl)cc1	17042780	HSAHROXBUYMBOI-OVNWTWFZSA-N	496.955	2.661	30	40	JFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	20310478	HWWRKPCWYQUFIM-OAQYLSRUSA-N	467.478	2.519	30	40	JFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	95116724	LUHCUAKFZOHKOU-HXUWFJFHSA-N	458.946	2.981	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc(I)c1OC	100301945	GXBWPKLPHIEJHL-ZUHFOGPMSA-N	478.286	2.695	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(I)cc([N+](=O)[O-])c2O)cc1	1581992	XWDSHNFAFFZXDS-LZYBPNLTSA-N	461.237	2.526	30	40	JFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	36638765	XYGFPMSTMABXKC-MHZLGRPESA-N	478.377	2.939	30	40	JFEB	
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12	100910819	AJSNFODMFXEQAY-FCEWJHQRSA-N	498.413	2.679	30	40	JFEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O	408548094	DHPIHMMBEJHUDT-CAOOACKPSA-N	455.854	2.865	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)c(OC)c1	4765249	WARRYKJXSVMSHX-JEWAVWJGSA-N	487.549	2.982	30	40	JFEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1cccc(O)c1	12565935	HSFZJMJIUVUIDF-JOCHJYFZSA-N	487.512	2.501	30	40	JFEB	
CCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(O)c1	12580149	MSIGDASLNICNBC-KGENOOAVSA-N	464.500	2.556	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	19723393	AOIYIOVQXBVVHO-PRPYNDMISA-N	487.549	2.984	30	40	JFEB	
C#CCN(C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)[C@@H]1CCS(=O)(=O)C1	72273687	KCTNPQFWZVPSBF-BREAQWACSA-N	460.559	2.656	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118917707	UFLLAIAWPSWXOC-KFOQDOASSA-N	489.613	2.518	30	40	JFEB	
COc1ccccc1C/N=C\[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408531880	HKFCOYHGXKJCBI-ZGFXFUDXSA-N	477.258	2.770	30	40	JFEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1	409409810	XHNABBYHLPUBOQ-YKTUVVHCSA-N	460.446	2.753	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1cccs1	2032946150	IYWYLTJDNYWKNM-OAHLLOKOSA-N	465.578	2.960	30	40	JFEB	
N/C(=N\S(=O)(=O)c1ccc(N)cc1)NC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1	3167645	MMSRMTRNRXUOEM-XSFVSMFZSA-N	497.964	2.513	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	4039838	OEWDYLWFHUJFFA-OAQYLSRUSA-N	499.564	2.965	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	9451867	LIDIIXZQNREIDA-HXUWFJFHSA-N	456.451	2.581	30	40	JFEB	
O=C1Nc2ccccc2/C1=N/Nc1nc(Nc2cccc(Cl)c2)nc(N2CCOCC2)n1	13602176	BYGKQJAUVFRDNE-UHFFFAOYSA-N	450.890	2.874	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20218939	FKKGBLFECWKHSM-HLZSCNFSSA-N	482.533	2.997	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	9019277	CAYWNHZNMQZFKW-QFIPXVFZSA-N	452.507	2.614	30	40	JFEB	
Cc1cccc(N2CCN(C(=O)c3cccc(/N=C4\N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1C	9860416	YIFGWZASBLEVOG-UNMCSNQZSA-N	484.647	2.755	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c4ccc(Br)cc34)CC2)cc1	10453630	RHVVBJFEGXAMMR-UHFFFAOYSA-N	473.352	2.949	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)cc1	13693454	VNOCHWICZQCHCQ-HXUWFJFHSA-N	456.470	2.761	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	18090368	MYPFYLNGLKHMFN-QFIPXVFZSA-N	452.507	2.614	30	40	JFEB	
COc1ccccc1NC(=O)/C(=C\NC(=S)NCCNc1ccc(OC)c(OC)c1)C(C)=O	104304724	FMZLEWFFPRYEPC-VKAVYKQESA-N	472.567	2.700	30	40	JFEB	
C=CCOc1ccccc1C=c1sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O	254290162	HJJLOANPAMDHCW-UHFFFAOYSA-N	451.504	2.956	30	40	JFEB	
Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc(C#N)cc1	409138980	KSCQBIVEQGEBRB-UDWIEESQSA-N	450.520	2.861	30	40	JFEB	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCC(=O)Nc1ccccc1	662810	GFDRVHWLCODWMB-UFFVCSGVSA-N	498.346	2.875	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)c([N+](=O)[O-])c1	9090275	HZPWUNYNIDUUNY-HIXSDJFHSA-N	451.464	2.605	30	40	JFEB	
O=C(CSc1nc(-c2ccccc2F)n[nH]1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9837319	DPRWWVGIWGVOFL-UHFFFAOYSA-N	474.543	2.812	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c(C)n1	13689197	SPMRXRUQDNUOGW-HXUWFJFHSA-N	456.930	2.657	30	40	JFEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20648512	QAOUYWYULHBKPG-UHFFFAOYSA-N	475.593	2.893	30	40	JFEB	
N#CC1(NC(=O)CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)CCCC1	23873155	LLGIJNALXXRTOH-UHFFFAOYSA-N	499.662	2.633	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1OC	101312162	UYJURWCZAPVBBT-NZBXZTISSA-N	460.577	2.856	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	102714245	KTBQDHACYUVVFP-HOGKFDNTSA-N	480.517	2.618	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C(=O)NC1=S	408901848	HWJMJNFBFKJHRQ-SFQUDFHCSA-N	452.488	2.785	30	40	JFEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O	409289088	DSKAVPNZNNEJQE-UHFFFAOYSA-N	479.718	2.876	30	40	JFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)OCC	409408200	WVTCOJWZEQYYNW-KLDKWKSESA-N	452.507	2.897	30	40	JFEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)n1	2733699	YLIUWVAHIOALLO-LSHDLFTRSA-N	483.466	2.973	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557249	IGJSYECRWQSTQX-WZQKQDCOSA-N	462.502	2.755	30	40	JFEB	
C=CCN(CC(=O)Nc1ccc(C(=O)NC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1	14321993	OYTYKYQTYNDRMX-UHFFFAOYSA-N	455.458	2.880	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	20100971	NENJGDBHYWNINN-QHCPKHFHSA-N	482.533	2.710	30	40	JFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)c1	32507822	IWDPBJPUGUSVQK-XXDZYSKCSA-N	458.561	2.563	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101300215	FGGDHHWEZWUSLZ-NSARFRHESA-N	459.593	2.605	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	245229560	AUDLUJRNQFXMSF-XXLSKFMISA-N	469.626	2.857	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccccc1	408925361	JQJRPDCGSFLWHO-BARSGRSVSA-N	459.527	2.701	30	40	JFEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	409350772	YZRMKMBFQHOXCJ-AWQFTUOYSA-N	460.493	2.815	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H](O)c3ccc(O)c(O)c3)C[C@H]1C)C2=O	604404012	IAJYIMRJHCDEPT-FLFBECNGSA-N	489.908	2.898	30	40	JFEB	biogenic
CCc1nnc(N(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])S(=O)(=O)c2ccc(N)cc2)s1	8974932	BJIBIAUMIGSHLZ-UHFFFAOYSA-N	455.481	2.861	30	40	JFEB	
Cn1c(N/N=C/c2cccs2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C	9458527	NJCGHSBLWJILSG-UFFVCSGVSA-N	473.356	2.752	30	40	JFEB	
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)O[C@]1(O)C(F)(F)F	16930489	LNLVNGRKHMAXPJ-HJUPKNEGSA-N	492.340	2.800	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccncc3)ccc2O1	24146802	VDKQKGWFOZVXCE-UZUQRXQVSA-N	463.534	2.706	30	40	JFEB	
C=CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(S(N)(=O)=O)ccc21	100874857	GFVSHIPUSYKLBJ-JZJYNLBNSA-N	499.355	2.882	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	102643745	BSOZPQSAFRCMFA-FEETXENISA-N	451.475	2.865	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409406566	RCUXFPVEFGVQAA-HHDFAXHISA-N	491.338	2.929	30	40	JFEB	
O=C(O)CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@@H](c2ccccc2)C1	1425473	OBIJBBPTDPKURF-KRWDZBQOSA-N	460.486	2.707	30	40	JFEB	
O=C1C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)=C([n+]2c[nH]c3ccccc32)C(=O)c2ccccc21	3198116	AMPLKDMUIUWQQN-UHFFFAOYSA-O	475.462	2.590	30	40	JFEB	
CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4762911	MUIZYPJIKIZSMN-RFVSGWPVSA-N	457.523	2.888	30	40	JFEB	
O=C1CSC(N/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	9244768	MTTFCLHXEDKGML-WUXPNXBRSA-N	477.955	2.896	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	24613148	ZNLWAQRLAHUNMN-UHFFFAOYSA-N	459.543	2.922	30	40	JFEB	
CCc1cccc(-n2c(=O)/c(=C/c3cnn(C)c3)s/c2=C(/C#N)C(=O)c2ccccc2C)c1	104732835	KLZOEZAUXKYERM-WCRHEBCISA-N	454.555	2.889	30	40	JFEB	
C[C@@H](/N=C(\O)c1ccccc1)C(=O)OC/C(O)=N/c1cccc(S(=O)(=O)N2CCCC2)c1	13110194	MFKUJEIEYRRMRK-MRXNPFEDSA-N	459.524	2.996	30	40	JFEB	
C=CCn1c(Cc2csc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)n2)n[nH]c1=S	23111459	AXAPILIKJNDFCP-UHFFFAOYSA-N	457.516	2.662	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	33782076	AFIOBPIOKYHVCJ-XFPJRNFQSA-N	471.506	2.608	30	40	JFEB	
O=C(NCc1ccccc1)NC1(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CCCC1	40050852	NVAVCTURJDTPLL-UHFFFAOYSA-N	483.594	2.908	30	40	JFEB	
O=C(O)c1ccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	100919194	PEIXEVPVRJZKMV-GFMRDNFCSA-N	496.522	2.622	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102715067	IQKVFLUKOGPZSQ-SBXHHDGASA-N	496.560	2.942	30	40	JFEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	408728540	OHYDMJMKGRBERJ-SVSZDKMXSA-N	466.275	2.840	30	40	JFEB	
N#CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	409016399	CISYGOWBJYJLFX-LTGZKZEYSA-N	462.531	2.974	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	4039836	OEWDYLWFHUJFFA-NRFANRHFSA-N	499.564	2.965	30	40	JFEB	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O	4110575	YFNQXFWZDSWJQG-RDGWCUKFSA-N	452.301	2.809	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1C	8827329	MNGRXOXSIMXHIH-OAQYLSRUSA-N	485.537	2.702	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9177846	GZIKMDZFGBWQAU-ZHHPLPSFSA-N	484.524	2.987	30	40	JFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438286	JFMPXRVWYKHLIK-HLGQQVFSSA-N	465.528	2.872	30	40	JFEB	
C=CCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)Cc1ccc(Cl)s1	12796561	HTEQYXSFCOLZFX-NRFANRHFSA-N	462.959	2.897	30	40	JFEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)CCc3c(C)[nH]c(=O)[nH]c3=O)c2C#N)C1	14016079	LFKNIJYIZWUQAU-AWEZNQCLSA-N	486.594	2.960	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F	102514758	OLODLXDHEKSNSW-BUANBSPESA-N	478.524	2.926	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)n1	13689479	GWXRDSZBIITETO-NRFANRHFSA-N	454.502	2.533	30	40	JFEB	
COc1cc(/C=C2/S/C(=N\S(=O)(=O)Cc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC	13757032	KFCKWSNPKIIHAM-RQZCQDPDSA-N	463.493	2.702	30	40	JFEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCCC2	37227789	ZPKSOGFNCGMXLZ-UHFFFAOYSA-N	464.638	2.895	30	40	JFEB	
Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4C)c3)cnc12	104303059	OUAVNAYFZBKJQK-LHLOQNFPSA-N	467.551	2.547	30	40	JFEB	
CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21	109280633	TUOLXDJYWZRBJY-AERCQKQUSA-N	468.591	2.727	30	40	JFEB	
COc1c2c(cc3c1[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2	1818335	WPYCUHCFLWDFDL-ZGAORZAOSA-O	488.564	2.859	30	40	JFEB	
C=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)s1	11394336	DNQBUGKJRVHSEK-GFCCVEGCSA-N	477.597	2.846	30	40	JFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OC	408838323	UXKMBNXUKWUPRG-VXLYETTFSA-N	457.302	2.550	30	40	JFEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	9307756	KACBYAKQJMPTCN-UHFFFAOYSA-N	473.580	2.730	30	40	JFEB	
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)cc1	13069388	UJERFNFKVVPZJZ-UHFFFAOYSA-N	454.596	2.892	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)n1	13690776	NNFUKCQFQUUJOC-GOSISDBHSA-N	459.344	2.996	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939955	AUDLUJRNQFXMSF-KRXZQVPHSA-N	469.626	2.857	30	40	JFEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	96031707	XHCFMNLEYHEXKU-RPRRAYFGSA-N	450.959	2.736	30	40	JFEB	in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	102883327	OLKGNSXLXYZELW-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc(I)c1O	8721810	KRLLFZQERKTYRK-KAGHNGDTSA-N	464.259	2.537	30	40	JFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1ccc(=O)n(CCOc2ccccc2)n1	13593647	LSZDUDJINKENJN-XLNRJJMWSA-N	459.502	2.853	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1F	13690170	MVUYICBGJWBDMQ-NRFANRHFSA-N	458.461	2.884	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507773	VHHPXWSQIMFZIT-PTOKGBLOSA-N	478.979	2.908	30	40	JFEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313603	FWKQGMGDCVBOKZ-MOBKVPTQSA-N	452.507	2.907	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	102925501	LHXDBSQAKXBFRP-HOGKFDNTSA-N	454.498	2.897	30	40	JFEB	
CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	9056894	AHNHKNXRCSZXKT-WQRHYEAKSA-N	491.503	2.868	30	40	JFEB	
CCN(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc(C)c1	12558594	OXVYLQJUGCGNPD-UHFFFAOYSA-N	454.596	2.910	30	40	JFEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCCN2C(=O)CNC2=O)ccc1Cl	12847697	ZYKUKXHNWPWISD-UHFFFAOYSA-N	495.916	2.569	30	40	JFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18199049	UWDHPMUUXLXHHN-WNSKOXEYSA-N	491.504	2.757	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	20229893	JCDFMNNJDVWPJL-HXUWFJFHSA-N	455.467	2.752	30	40	JFEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	95848256	VFDIQCPKTDCVOZ-QZQOTICOSA-N	485.540	2.559	30	40	JFEB	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	226862816	DAYUZTHNRLMPKQ-UHFFFAOYSA-N	489.393	2.797	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(C)c1	408942629	DWKICQGETFRPAD-UKQVIMOZSA-N	482.537	2.516	30	40	JFEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])Nc1cccc(F)c1	409405502	HJYFWTKGXNZPQQ-MFRYECHYSA-N	478.436	2.892	30	40	JFEB	
Cc1ccccc1-n1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1N1CCOCC1	10377074	LXRMMZQHQAHDHN-IBGZPJMESA-N	451.552	2.816	30	40	JFEB	
N#Cc1ccc(NC(=O)NCCCN2CCN(CCCNC(=O)Nc3ccc(C#N)cc3)CC2)cc1	22584800	UOUIWGUFEKNAQK-UHFFFAOYSA-N	488.596	2.771	30	40	JFEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507803	VTVMPCPJTLEFKP-ZBMNEDONSA-N	458.561	2.645	30	40	JFEB	
CC/N=C1\S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)N1CC	109826523	SALFHSCTPYFITF-RDTAYAABSA-N	482.400	2.999	30	40	JFEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)o1	409148055	WZZUZTQYLBKQPH-YBEGLDIGSA-N	451.551	2.949	30	40	JFEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1F	409409389	UYVXGUOSTYVTNU-GKHNXXNSSA-N	478.436	2.892	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1Cl	9139134	UHFZEKULRTUUSR-YBFXNURJSA-N	469.863	2.623	30	40	JFEB	
N#CCn1c(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)nc2ccccc2c1=O	12593406	LHNMNBGMPOXGGW-UHFFFAOYSA-N	473.562	2.689	30	40	JFEB	
COc1ccc(/C=c2\s/c(=C(\C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)cc1	27788818	XICXYVHESCQFJN-PLRUKWNJSA-N	469.570	2.777	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(OC)ccc2OC)cc1	32504104	RHOLUWCZLOIDFJ-GOQWEPIVSA-N	476.576	2.557	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312556	MDAZOQCOQYITFH-PKNAGCDMSA-N	453.586	2.511	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118919410	UFLLAIAWPSWXOC-RNRNGZIESA-N	489.613	2.518	30	40	JFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222869165	SDLPUZVFRNFKGH-SFHVURJKSA-N	475.586	2.776	30	40	JFEB	
Cc1cc(C2=NN/C(=N\C3CC3)SC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	12693102	KZEFRDSOJWAVGD-UHFFFAOYSA-N	473.624	2.674	30	40	JFEB	
C=C(C)CSc1nnc(SCC(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)s1	24828238	BPNFNZAKMYPASQ-UHFFFAOYSA-N	484.673	2.974	30	40	JFEB	
Cc1nc(Nc2nc(C(=O)NCc3snnc3C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294903	VXTKPKIGHCKIDR-AWEZNQCLSA-N	469.600	2.778	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cc(OC)ccc2OC)cc1	9424232	IHABTLGIBLFPOL-QFIPXVFZSA-N	471.506	2.690	30	40	JFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12C(=O)N(C(C)=O)c1ccccc12	10326243	BOMWXXXTPVTSSX-SOKVYYICSA-N	472.497	2.982	30	40	JFEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1	15305167	NJVCSNUXJCVVAG-APPAOHSRSA-N	471.535	2.888	30	40	JFEB	
C[C@H]1CN(Cc2csc(/N=C(\O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)n2)C[C@H](C)O1	25060138	ANEGBTXVVJNVPR-STQMWFEESA-N	461.500	2.674	30	40	JFEB	
C[C@@H](Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O	409358997	LZTYVLAXUUCPFQ-SECBINFHSA-N	477.227	2.507	30	40	JFEB	
CC(C)C(=O)N1C2=C(C(=O)c3ccccc32)[C@@H](c2ccc([N+](=O)[O-])cc2)c2c1n(C)c(=O)n(C)c2=O	1107335	SFDJRCJFTPPBLC-GOSISDBHSA-N	486.484	2.734	30	40	JFEB	
COCCn1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C#N)c2nc3ccccc3nc21	3195902	QEPHQPARUCAYOD-UHFFFAOYSA-N	478.534	2.605	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	8926954	WGEOQDVCIQORDG-HXUWFJFHSA-N	453.447	2.925	30	40	JFEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccncc1	9185101	STIJNBMNPFYKCX-PGVNHDJNSA-N	468.554	2.967	30	40	JFEB	
C=CCn1c(SCc2cscn2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9415478	FRWKXEIMPPRVMB-UHFFFAOYSA-N	463.610	2.901	30	40	JFEB	
Cc1cc(C)c2c(c1)/C(=N\Nc1ccc(S(=O)(=O)N3CCOCC3)cc1[N+](=O)[O-])C(O)=N2	9562677	FEQJQVGUONVOJS-UHFFFAOYSA-N	459.484	2.650	30	40	JFEB	
O=C(Cn1cnc2cc(Cl)ccc2c1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	17735875	ZEFIDGWYGFLWBY-UHFFFAOYSA-N	487.969	2.939	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)n(Cc2ccccc2)c1C	22793953	JEIWXIIFFUSEMY-UHFFFAOYSA-N	490.652	2.984	30	40	JFEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)CC2)cc1	24528346	UDSLZDPQZTZBMW-FQEVSTJZSA-N	483.985	2.825	30	40	JFEB	
C=CCNC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	32809564	HXBZWOYQFHZDTE-QGZVFWFLSA-N	474.410	2.687	30	40	JFEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C	36020307	UVRUOGMAOOKEHN-XKHMUWOLSA-N	494.581	2.662	30	40	JFEB	biogenic,in-vitro
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc3c(cc21)OCO3	101035425	JIDVXVIZSIERDV-FCQUAONHSA-N	469.544	2.590	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223377383	BMENHPYVJDGYDI-UHFFFAOYSA-N	473.551	2.559	30	40	JFEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)NCc3ccccc3)n(-c3ccccc3)c2=O)c1	13770782	CEDAUPOMACWFRM-SVOCCOSCSA-N	467.550	2.727	30	40	JFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639597	XYGFPMSTMABXKC-LIPKEOFVSA-N	478.377	2.939	30	40	JFEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[nH]c(=O)c32)cc1	38828194	PGAFSRCZWBQTTC-GOSISDBHSA-N	479.537	2.647	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	102522918	BAXHHMSTJYIGPG-ZHHPLPSFSA-N	482.533	2.848	30	40	JFEB	
C=C1C2=CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@@]2(C(=O)OC)[C@@H]31	1772591470	CELLGHOJUHAKBM-NDORGSDWSA-N	470.518	2.813	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c(OC)c1	4788955	RARLKUHNCJHCGW-ZQBYOIRZSA-N	473.522	2.974	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(C(=O)OC)N=C3N=NNN32)ccc1O	10231906	XTYUMQJCHOEEQT-IBGZPJMESA-N	451.439	2.708	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c(OC)c1OC	12884509	PUJBITQQWGDWIQ-BCUAHEQISA-N	483.473	2.783	30	40	JFEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1	32505539	PMWSRDRJZCYUPR-QVYPKILJSA-N	452.504	2.818	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635332	GIRYVIYAQPIGKW-YBZSAHNDSA-N	491.994	2.995	30	40	JFEB	
N#CCCN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1	36358786	ZPUCMELAHWSGBZ-IBGZPJMESA-N	463.332	2.535	30	40	JFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102528116	LLCYVNXWACCFBB-LFVOPCPISA-N	486.550	2.812	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	102877441	DIWMXZJYDIIIGL-MOBKVPTQSA-N	481.505	2.666	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1OC	102929215	UWQIXPKTVFGRHI-AYWGPLOBSA-N	484.524	2.987	30	40	JFEB	
COc1cc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc(OC)c1OC	9033990	DUZZNIANLKVXTR-NGCBVDFASA-N	462.506	2.670	30	40	JFEB	biogenic
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OC	9312650	JGGDEBLOWSSJBJ-AYWGPLOBSA-N	482.533	2.848	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316800	YUKNWTBUTJQVCX-UTKLWERWSA-N	470.878	2.825	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O	409349543	UFMJPGSCPDTQCU-LLVKDONJSA-N	476.283	2.997	30	40	JFEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cnn1-c1ccccc1	8905163	FOYGIDWOSGSKSI-DEOSSOPVSA-N	487.560	2.876	30	40	JFEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccnc1	9186613	GKXZDZSDEMZKCS-PGVNHDJNSA-N	468.554	2.967	30	40	JFEB	
COc1cc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)ccc1O	32636407	DPAALULCMGZLGG-XKZIYDEJSA-N	474.564	2.991	30	40	JFEB	
COc1cc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc(Br)c1O	51367100	OXRWZIYVRPQLCN-CQSZACIVSA-N	482.290	2.715	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	102874398	NYIUKHOJXPKQGI-MOBKVPTQSA-N	481.505	2.747	30	40	JFEB	
COc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408536940	UCARAVWEGFAGCL-CYBMUJFWSA-N	463.231	2.901	30	40	JFEB	
COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)C1=O	409185672	OKLJHAFYQDJNAW-LZYBPNLTSA-N	478.288	2.802	30	40	JFEB	
COc1ccc(CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1S(=O)(=O)N1CCOCC1	9244450	NUFWDVKIXBOTLL-UHFFFAOYSA-N	475.592	2.709	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	9275626	WWRADKIBTLWNIY-QFIPXVFZSA-N	499.564	2.965	30	40	JFEB	biogenic
C=CCn1c(SCC(=O)CC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O	9474232	FMMNAMSNFTUAFV-UHFFFAOYSA-N	469.519	2.720	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507784	FAWLKHRZHOUWQW-JITNXMJGSA-N	478.979	2.908	30	40	JFEB	
C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61868505	YEFZMQBBUXDESS-LJQANCHMSA-N	470.533	2.590	30	40	JFEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1	62573740	BQPUKKFZWYAITN-UHFFFAOYSA-N	485.562	2.973	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1C	102543527	DIHWUFHWFQKZKZ-ASBZNUFUSA-N	457.502	2.931	30	40	JFEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102771160	XCTWLMIVWVRXQS-ONDFOOFZSA-N	491.588	2.830	30	40	JFEB	
COc1cccc(CNC(=O)c2ccc(Cl)c(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1	2959188	REMPNOZICWEXNH-MSOLQXFVSA-N	465.984	2.768	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c1C	4039464	BISPJIANTFGQEH-HXUWFJFHSA-N	455.511	2.567	30	40	JFEB	
CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3C#N)c(=O)n1C2	15672354	WILZFZZKALYILB-FUHWJXTLSA-N	468.579	2.903	30	40	JFEB	biogenic,in-vitro
Cc1cc(C(=O)NC2CCN(C(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)CC2)no1	48310106	OMBWVKLXLLIAIM-UHFFFAOYSA-N	478.509	2.740	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H](O)COCc3ccco3)C[C@H]1C)C2=O	604405167	LKBDNUZFUFLPFS-NYWJGDLRSA-N	491.924	2.924	30	40	JFEB	biogenic
C/C(O)=N\c1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)N(C)C2CCCCC2)cc1	12939385	MDBSFQAVRBHHBL-HNNXBMFYSA-N	453.561	2.638	30	40	JFEB	
Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)cc1	15133376	JPDKYARTHJIBOY-LPYMAVHISA-N	450.459	2.820	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	20331592	NHAUQLTWMHYEEL-QFIPXVFZSA-N	468.481	2.507	30	40	JFEB	
C=CCn1c(N2CCN(C(=O)COc3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3	28558704	RIMGJRWEIUVCBX-UHFFFAOYSA-N	496.951	2.735	30	40	JFEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc1	50582376	UAWFUQJELSEKAG-LCNAWROFSA-N	469.501	2.758	30	40	JFEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3cccc(C(=O)N4CCSCC4)c3)CC2)cc1	58155835	TUIFPVIQQWHFMS-UHFFFAOYSA-N	463.607	2.504	30	40	JFEB	
Cc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1	67342046	SFCWJLRLGQCKAM-YADHBBJMSA-N	486.663	2.736	30	40	JFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cn(Cc3ccccc3)nc1-c1cccnc1)N2	105628146	GPCNFKGBYRUESX-DEDYPNTBSA-N	468.517	2.913	30	40	JFEB	
N#Cc1c(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)oc(-c2ccccc2)c1-c1ccccc1	2638009	GYEGSJBNUBFXLI-UHFFFAOYSA-N	456.414	2.657	30	40	JFEB	
COC(=O)/C(=N\NC(C)(C)C)[C@H](C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O	17214728	KFDJXIPHCKWCHN-BIUZYNSPSA-N	491.548	2.748	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309303	FAYGRAWJLGIZCN-QHCPKHFHSA-N	494.544	2.788	30	40	JFEB	
C=CCN(Cc1nc(N)nc(N(C)C)n1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl	21842164	MEQASNOWDRNRBB-UHFFFAOYSA-N	450.874	2.569	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507753	ATLPCHAKKVVZCL-FCKOFNPBSA-N	494.978	2.745	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304800	DKMFDEFFYVYULA-MVMOUZJFSA-N	460.533	2.945	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Br	409212653	RHPDTDZGYQCVIP-XKZIYDEJSA-N	499.329	2.990	30	40	JFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	8424324	HRXZCYCUZFAHSR-YOKWNPFVSA-N	464.543	2.850	30	40	JFEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc(Br)ccc1O	9226116	LLRAALGUFNCNPI-CYBMUJFWSA-N	453.362	2.987	30	40	JFEB	
O=C1Cc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)c(Cl)cc2N1	12521063	QFUYFHUONLFLPR-UHFFFAOYSA-N	496.998	2.886	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c(O)c1	20309624	BCZHFGQUQOTMLE-NRFANRHFSA-N	456.495	2.558	30	40	JFEB	
C=CCn1c(S)nc2cc(C(=O)NC[C@H](c3ccc(C)o3)N3CCOCC3)ccc2c1=O	25398744	GYXOKJCCLVUYKN-LJQANCHMSA-N	454.552	2.576	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508218	KEXVPXUMPIGPGI-CZHUJUOQSA-N	464.952	2.913	30	40	JFEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301582	CVMDJEQBEKJCOE-TZMHZFMESA-N	496.655	2.659	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102512090	AYRWGFJCERKRHN-SELCWUDQSA-N	475.567	2.769	30	40	JFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102513263	WWYNWRHRMOLKEO-MRJHHRETSA-N	451.479	2.657	30	40	JFEB	
CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	102551149	OGYJMTQMLWGJGV-FSLHIAPTSA-N	492.528	2.827	30	40	JFEB	
C/N=c1/scc(-c2ccc(OC)cc2)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	103371699	RFCPRILNXCDTID-KUWBXUQBSA-N	496.589	2.884	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408990	SJPSAFMNDQOUIC-HHDFAXHISA-N	461.312	2.921	30	40	JFEB	
C=CC[C@@]1(C(=O)OCC)CN(C(=O)OC(C)(C)C)CC[C@@]1(NC(C)=O)C(=O)NC(C)(C)C	2362803042	AHFGLUOLEGNAKK-XZOQPEGZSA-N	453.580	2.542	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1	1829956	KHZKOAZLLALMEI-BARSGRSVSA-N	459.527	2.701	30	40	JFEB	
COc1ccc(/C=N/N2C(=O)[C@@H](CC(=O)O)S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	6142260	FYDMGUIMRPKKNA-SRIKJWGSSA-N	493.545	2.933	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2	8856337	BTYHXMGFHGSDBW-JBCNATCCSA-N	470.547	2.663	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(OC)cc2)cc1	16741354	OPWTYRFLSNGPLI-QFIPXVFZSA-N	453.491	2.847	30	40	JFEB	
C=CCn1c(Cc2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)n[nH]c1=S	26092282	ZQAJJUXXPKBREW-UHFFFAOYSA-N	455.573	2.800	30	40	JFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639595	XYGFPMSTMABXKC-WXRSUEGYSA-N	478.377	2.939	30	40	JFEB	
COC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409354533	HEKOWRPGBSWAOA-UHFFFAOYSA-N	496.701	2.961	30	40	JFEB	
O=C(O)COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409795	XCBKYRJLHSJYNO-WDQYXFPCSA-N	453.676	2.707	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8895318	JONOPZRTESBKSF-JBCNATCCSA-N	472.563	2.909	30	40	JFEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)C1=O	13101464	YAXNXMGSIAEZFN-MHRHTVJOSA-N	490.494	2.734	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32507008	HRDDXDXNRGQLST-NSUIDEHESA-N	460.577	2.856	30	40	JFEB	
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	100996842	IVCZHBXBMMUTMP-GSZSMBBOSA-N	461.930	2.965	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302625	VUWPFOZGVPAGCW-QPBJCBRQSA-N	474.604	2.586	30	40	JFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310404	FHSNKMUGSSOLDD-XTPAXOCXSA-N	454.570	2.722	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	102530486	HLJPAGOWTOTPRA-AYWGPLOBSA-N	482.533	2.848	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	102532519	KYWNVPCLANSZDX-MOBKVPTQSA-N	452.507	2.840	30	40	JFEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	6227837	WIOIZGVDAZBNQS-KZVLXBEFSA-N	488.565	2.819	30	40	JFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@H]32)c1	8990640	YASFCQVGJHZYMW-ARAAEYRJSA-N	458.517	2.533	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9046890	GZIKMDZFGBWQAU-AYWGPLOBSA-N	484.524	2.987	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	20229895	JCDFMNNJDVWPJL-FQEVSTJZSA-N	455.467	2.752	30	40	JFEB	
COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1	31291765	KLEKLDFUYOZELG-JOCHJYFZSA-N	474.561	2.793	30	40	JFEB	in-man
CCN(CC)CCOc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1OC	40151666	QQPKORHYFZZVIN-UHFFFAOYSA-N	454.571	2.842	30	40	JFEB	
C=CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(S(N)(=O)=O)ccc21	100874884	PKTLCQBMXDPWLL-JZJYNLBNSA-N	452.901	2.839	30	40	JFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1	9175855	BGNAXEQYCACAOD-GHNGSUTGSA-N	461.312	2.796	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	13689066	KFJXIKHFDAMUHE-OAQYLSRUSA-N	455.486	2.530	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C	23658003	LZAZYTZNHWAZAC-KVMVOAJRSA-N	467.613	2.604	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303669	CNKIERHQWVSDPC-WYSVUXPWSA-N	451.353	2.850	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	102009545	MASSNBWMOCDRDM-ORPRQENYSA-N	473.522	2.506	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)c1	8826937	URRANCRMAZSYNC-QHCPKHFHSA-N	476.533	2.562	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CO/N=C/c1ccc(OC(F)F)cc1	9452028	RVNXOBRUCHAYHD-ZMOGYAJESA-N	483.493	2.607	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@H]1c1ccc(F)cc1	16742205	XBJXMQAMVFFFPS-NRFANRHFSA-N	489.569	2.606	30	40	JFEB	
CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	108876807	YWLICOCXPNQJPC-QGZVFWFLSA-N	477.514	2.584	30	40	JFEB	
CCOC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409404407	LAXFAKHQKIMBHH-GNTOHDJUSA-N	477.311	2.541	30	40	JFEB	
O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccc2c(c1)OCO2	409406251	BBWVNESUZARXCE-USEHDAJUSA-N	475.413	2.684	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccccc1	409410009	YETUUKOZYAXQLJ-BSWISCRUSA-N	475.501	2.862	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN1CCOCC1	8897011	RYMZBISEHORNLW-XMMPIXPASA-N	494.544	2.767	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	20101922	OYKLSLXIBPXITK-JOCHJYFZSA-N	452.507	2.701	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32501474	JPGVURIFFISNDN-DGACYOFESA-N	458.605	2.886	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)nc2ccccc21	32858184	QQTTUHBLZALINW-HSZRJFAPSA-N	465.535	2.821	30	40	JFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1	32868714	DDFCWJJCCPLKGJ-ZDUSSCGKSA-N	454.426	2.801	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1	102561801	HURLQWGYDHNPOE-IBOXJLQUSA-N	452.326	2.941	30	40	JFEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102771165	XCTWLMIVWVRXQS-CRJQIMHWSA-N	491.588	2.830	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	103572495	CZNRMKQBEZJXCZ-PGVNHDJNSA-N	499.564	2.809	30	40	JFEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(OC)c1OC	6136335	KYMLHAXWNXCBNS-BUVRLJJBSA-N	465.514	2.924	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1OC	9410927	JTBUGDAPKJJPFE-GWYLRGHBSA-N	475.592	2.685	30	40	JFEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc(I)c1O	18195831	LIWWHSMMTRMNFB-GFCCVEGCSA-N	453.236	2.999	30	40	JFEB	
CS(=O)(=O)/N=C(\O)CCC/C=C\C[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1	27640284	UQZVCDCIMBLVNR-CDZHWXEESA-N	465.568	2.581	30	40	JFEB	in-vitro
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)c1	32210975	NQKACIDVIMKBFY-KRWDZBQOSA-N	468.604	2.727	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1	408799327	KLOTYXCZQBKXCN-FBHQFGEZSA-N	477.517	2.840	30	40	JFEB	
C=CCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NCCc1ccccc1	3377557	LGIZRKKCVZDPFU-LZGJLGATSA-N	481.524	2.559	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc2c(c1)OCO2	4762090	PDRSTMYNXAPFRQ-OTPBECDQSA-N	485.533	2.997	30	40	JFEB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4cccc(C#N)c4)ccc(=O)n2C3)CC1	8300441	UYEYBNMAVSABFU-VQTJNVASSA-N	474.565	2.794	30	40	JFEB	biogenic,in-vitro
COc1ccc([C@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2C2=CC(=O)CC(C)(C)C2)cc1	9134611	KYRIVKXFODACPC-LJQANCHMSA-N	452.511	2.524	30	40	JFEB	
CNC(=O)[C@H]1CC(=O)N(NCCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(OC)cc2)S1	18195912	PKCVUSXXJJAUDD-HZYJKNPPSA-N	472.567	2.527	30	40	JFEB	
CCCc1nnc(NC(=O)CSc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)s1	20595925	AEAWREHPHVNESX-UHFFFAOYSA-N	455.569	2.909	30	40	JFEB	
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	25286327	LKPSFDYVHGDOGW-UHFFFAOYSA-N	458.905	2.520	30	40	JFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506552	GSLURDASGIFKKC-VDZNCUALSA-N	476.420	2.972	30	40	JFEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O	409284179	UDKKMNYDUVDHRI-UHFFFAOYSA-N	476.283	2.830	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)cc1	9744872	AFCRUPJLUCBZSS-IBGZPJMESA-N	454.552	2.555	30	40	JFEB	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C1=O)cn2C	28182447	JYEFICSZCAMMRS-CFRMEGHHSA-N	463.534	2.619	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	35361229	YTQVCBMLJUWKIU-LVVHOVGASA-N	474.598	2.729	30	40	JFEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253534131	ZPIRFHWAOIDNJC-QQSLYALSSA-N	486.609	2.636	30	40	JFEB	biogenic
CCc1nc(CNC(=O)c2csc(Nc3cc([C@@H]4CCCN(CC#N)C4)nc(C)n3)n2)no1	585293206	DNAUJEPCSVLHNA-CQSZACIVSA-N	467.559	2.564	30	40	JFEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	8860053	JZRBLJWBLMCHRC-JOCHJYFZSA-N	451.523	2.781	30	40	JFEB	
CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCOc2ccc(C#N)cc2)cc1	9789582	MLIXTCNONLHAPV-JOCHJYFZSA-N	456.520	2.926	30	40	JFEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc4c(c3)OCCO4)NC2=O)c([N+](=O)[O-])c1	12565228	CROOLYNXGWEQHM-QGZVFWFLSA-N	458.452	2.623	30	40	JFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)c(OC)c1	13687812	KUFCJNUFGPAKTQ-KJODZNIWSA-N	454.614	2.780	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)nnc12	15088651	HWRGUSIIBPFRBR-UHFFFAOYSA-N	481.534	2.987	30	40	JFEB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N(CCC#N)c1ccccc1	22886760	KBSIHBCPCACFBQ-KRWDZBQOSA-N	460.581	2.530	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Cl	408718199	AGRUSBCVZWLPBR-ZVHZXABRSA-N	468.905	2.750	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)n2N)c1	3170498	POYDGJTWDANENF-HNNXBMFYSA-N	499.622	2.680	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2	4762064	PDRSTMYNXAPFRQ-JEWAVWJGSA-N	485.533	2.997	30	40	JFEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c(C#N)c1C	13568707	QMTMKQOTLUJEPV-UHFFFAOYSA-N	450.523	2.839	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1OC	102540686	IMKZHPMUFMMPAW-JBCNATCCSA-N	472.563	2.909	30	40	JFEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3I)C2=O)c1	408530946	GBCNBXSHJIMIAU-CYBMUJFWSA-N	463.231	2.901	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409287338	UDWLDJFQVJKWOM-UHFFFAOYSA-N	485.338	2.587	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	9042965	IAMFRMULJZBYLF-MRJHHRETSA-N	472.563	2.909	30	40	JFEB	
CC(C)OCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21	9159419	DDOPLEONRYJLPY-XAYXJRQQSA-N	486.488	2.985	30	40	JFEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C#N)C1	9391484	KGBNMQYOUISDEG-UHFFFAOYSA-N	462.553	2.637	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1ccccc1	12558798	JWYROQJCPNVQOX-SSDVNMTOSA-N	453.300	2.680	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1	14257318	KHZKOAZLLALMEI-GFCAVMEOSA-N	459.527	2.701	30	40	JFEB	
C#Cc1cccc(NC(=O)CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	40151969	MGHCQVJJALVZNU-UHFFFAOYSA-N	475.570	2.977	30	40	JFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309475	VCLCHWPZFBBRJP-JLBSRVSVSA-N	467.613	2.820	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1	102522927	BAXHHMSTJYIGPG-AYWGPLOBSA-N	482.533	2.848	30	40	JFEB	
CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12	230497289	TUOLXDJYWZRBJY-WOJBJXKFSA-N	468.591	2.727	30	40	JFEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	257345493	WJOHZNCJWYWUJD-AHHWWFDXSA-N	494.531	2.938	30	40	JFEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3ccccc3nc21	9223010	PACWMCPJNZZHJX-BYNJWEBRSA-N	485.500	2.806	30	40	JFEB	
C=CCc1ccccc1OC[C@H](O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C	32751019	OXOXKBINOMYCJN-INIZCTEOSA-N	470.595	2.585	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312563	MDAZOQCOQYITFH-BEDPTPRDSA-N	453.586	2.511	30	40	JFEB	
O=C(NCCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCO	102055241	WZSFMEGIWLLSGG-UHFFFAOYSA-N	488.416	2.865	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1F	102746600	PIXMFMSGUDZUIJ-MRJHHRETSA-N	458.486	2.835	30	40	JFEB	
C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O	409379417	XDMHYTPJLYNAGD-WJDWOHSUSA-N	467.341	2.909	30	40	JFEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cnn1-c1ccccc1	6499227	LCCSSRNYEMGSKZ-QFIPXVFZSA-N	462.506	2.684	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	8903490	MHTXJMHJDXDHGC-YDJIHCHBSA-N	458.536	2.519	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)cc1	9467027	NJJQMSSUOMUKEZ-UHFFFAOYSA-N	492.586	2.565	30	40	JFEB	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCc1ccccc1-2	5540356	SIMXXVPFGGJRMS-IRPDTPLQSA-N	482.583	2.556	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(C)=O)c2)cc1OC	9344339	OAPVGVTXWYNTFW-JYRDBTHSSA-N	474.560	2.822	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9383255	VYQOWULXXAIKSN-QVBCLBDKSA-N	475.386	2.532	30	40	JFEB	
CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)ccc21	15245366	JUXQZTMVBDSXTJ-UHFFFAOYSA-N	490.607	2.647	30	40	JFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639559	VVEDNRPZTZQMGU-PTTFWAKNSA-N	478.377	2.939	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n(Cc2ccco2)c1C	34863259	CJOUXSSDWPRGBX-UHFFFAOYSA-N	499.568	2.702	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	9237218	CNKIERHQWVSDPC-CAYLLJQQSA-N	451.353	2.850	30	40	JFEB	
Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9812406	URRKZLSEVXDYQD-UHFFFAOYSA-N	477.590	2.827	30	40	JFEB	
CCOc1ccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c([N+](=O)[O-])c1	11346486	BQCPMFCNNBARHX-JXMROGBWSA-N	473.404	2.832	30	40	JFEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	12874961	WEGNFRKBIKYVLC-XTLNBZDDSA-N	476.541	2.846	30	40	JFEB	biogenic,in-man
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309794	PNSFLGFCQVZBGE-OAQYLSRUSA-N	468.506	2.717	30	40	JFEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)OCC	59139925	WZZKEUCDAQUFEI-UHFFFAOYSA-N	481.368	2.718	30	40	JFEB	
C=CC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	71261318	PMIHOMILNBFLDE-UFYCRDLUSA-N	489.569	2.915	30	40	JFEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@@]2(O)[C@H](C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@H]2C(C)(C)[C@@]21OC(C)=O	100070116	KFNWMXLJLRPJCL-NTCADWGBSA-N	472.578	2.903	30	40	JFEB	biogenic,in-vitro
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1	102517283	QLIHDFQLOVVJRU-WOOAAIBNSA-N	457.552	2.522	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102879886	WNDNJOWESGSPTI-PGVNHDJNSA-N	469.538	2.800	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1	245229852	HHMWXHFPVQMVCO-ZCEVFFBISA-N	477.605	2.724	30	40	JFEB	
COc1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)ccc1OC(C)=O	408721152	LJDGNDMRJGEZOB-YVNNLAQVSA-N	498.297	2.743	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCNCCO)ccc1O	15080870	IEWUJBWRUURQCG-FQEVSTJZSA-N	460.914	2.605	30	40	JFEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	20266950	ZRYRLKPIOFUOSE-XMMPIXPASA-N	494.544	2.767	30	40	JFEB	
CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311280	BPPNLFQGQZAVDO-INYHQCFRSA-N	477.402	2.868	30	40	JFEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(I)cc1	408538066	YTTCSSRTMLALFL-UOVKNHIHSA-N	451.264	2.877	30	40	JFEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O	409284447	UKYUBZFIGWDSIR-UHFFFAOYSA-N	475.255	2.975	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	13551848	DBBYEZDBQVNJPP-OAQYLSRUSA-N	470.522	2.861	30	40	JFEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OC	16735461	NEVSADBCLYOAGB-MOSHPQCFSA-N	467.934	2.877	30	40	JFEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1	36357449	AFNSUJWYMNJEIQ-IBGZPJMESA-N	450.333	2.808	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(I)c1OC	222274466	ROZDEKYFYBLPDL-KCKSNIGUSA-N	466.275	2.840	30	40	JFEB	
COc1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCC(N)=O	4074990	KWLGAHPHSHOJEZ-DEOSSOPVSA-N	476.533	2.869	30	40	JFEB	
C=CCNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	11707435	XAKRLLVNMHDCBN-UHFFFAOYSA-N	494.573	2.674	30	40	JFEB	
C=C(C)Cn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952579	YQDZZMBLBRRANE-UHFFFAOYSA-N	463.369	2.628	30	40	JFEB	
COC(=O)c1sccc1N1C(=O)[C@@H]2[C@@H](c3ccccn3)NC(=C3C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100326793	LEXVLUIKHGUXOM-YQVWRLOYSA-N	499.504	2.713	30	40	JFEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408764930	AOAIXAQARKEZGO-LUDQZLGDSA-N	494.594	2.880	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409401618	BNIQCAGLTTWJST-RUUSSUOPSA-N	491.338	2.929	30	40	JFEB	
CC[C@H](Sc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2758482	DLDDCGAZVYQHHN-SFHVURJKSA-N	499.574	2.886	30	40	JFEB	
Cc1cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)ccc1Br	9235271	VLDBQVHFIDIEMQ-BAEHRGANSA-N	475.386	2.614	30	40	JFEB	
COc1ccccc1NC(=O)CSc1nc(N2CCNCC2)c2c(c1C#N)CC(C)(C)OC2	9476704	TUJRIBRVSBQKLH-UHFFFAOYSA-N	467.595	2.954	30	40	JFEB	
CCOc1ccccc1/N=C1\SCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9613364	NPVDZPVXVZHLOV-FCQUAONHSA-N	475.592	2.983	30	40	JFEB	
COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2)c1	12526120	IJSUCXWHXQWCFX-UHFFFAOYSA-N	498.582	2.924	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4[N+](=O)[O-])n(C[C@H]4CCCO4)c3nc12	13811524	NRMBKDQPOFYUEZ-YVBXHBEMSA-N	484.472	2.658	30	40	JFEB	
Cc1nn(CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c(=O)c(C#N)c1C	14229428	KIRPWVKOSWCBAO-UHFFFAOYSA-N	470.533	2.820	30	40	JFEB	
O=C(COC(=O)c1cc(Br)ccc1F)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	14599067	BDEQNCHULUFCSK-UHFFFAOYSA-N	498.330	2.854	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	16741338	GUZNHLIWXWPRGM-JOCHJYFZSA-N	468.481	2.507	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC	20177259	KYMNZRWWPFSTSK-OTPBECDQSA-N	487.549	2.897	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1OC	102484257	VPYIUJCPVGVYAW-MOBKVPTQSA-N	470.497	2.597	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	102556942	IAWPXPJCELJACP-BAXPTACRSA-N	488.493	2.875	30	40	JFEB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	8690445	QZVHAYUOYVRIHB-UHFFFAOYSA-N	461.565	2.934	30	40	JFEB	
N#Cc1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)sc2c1CCCC2	16011936	KYQUUXLZAPMMIF-BPJRARJCSA-N	458.543	2.930	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20081697	ASUHMPXZZPHGLY-HXUWFJFHSA-N	470.547	2.835	30	40	JFEB	
CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311281	BPPNLFQGQZAVDO-IKBQKPSDSA-N	477.402	2.868	30	40	JFEB	
CN1CCC[C@@H](C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1	118915710	FMTCXQTXVCANEY-LAGINCEBSA-N	487.637	2.674	30	40	JFEB	in-vitro
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)OC	409023827	RFFWERPRARBNPW-UDWIEESQSA-N	493.516	2.815	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)c1OC	20310510	RIINDHDMIKSDAS-QFIPXVFZSA-N	482.533	2.628	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101308968	ZVOPLZCMMKSODJ-SBONIWPVSA-N	460.577	2.938	30	40	JFEB	
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1	101888561	RDRBSFWZTUVROA-MCMRFMRISA-N	498.605	2.996	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)c(C)c1	102926793	LMBSHOYXILCNED-NXLSWJSLSA-N	496.560	2.775	30	40	JFEB	
CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1	104390253	ZXYDQQBNAJVTFQ-XUVXKRRUSA-N	456.538	2.544	30	40	JFEB	
C[C@@H](O)[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	118918933	OLTUSUQAQZSEMW-YKKWSBPJSA-N	462.587	2.633	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9123806	BWVHGFFFBRRXBY-AXRLXDQESA-N	489.413	2.922	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	20175779	CTBVQIHJBOGZKB-NQZBTDCJSA-N	473.522	2.594	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639188	QXCHDKYZDPQJSF-OBVRQNTFSA-N	477.967	2.605	30	40	JFEB	
CN1/C(=C\C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C(C)(C)c2ccccc21	45311938	JUHHPRLDQWUDKZ-KQWNVCNZSA-N	484.578	2.782	30	40	JFEB	
COC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1	95545359	DFTZGCDTALCVCE-UHFFFAOYSA-N	488.949	2.794	30	40	JFEB	
COc1cc(/C=N/n2c(S)nnc(C)c2=O)ccc1OCC(=O)Nc1ccccc1Cl	102419643	SFYCEBDVAGHNDZ-LSHDLFTRSA-N	459.915	2.797	30	40	JFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222781819	GSZDDTNKKIWQEE-GOSISDBHSA-N	478.014	2.821	30	40	JFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H]1C=C[C@H]2C1	409056348	LQFJCSRMPAQHOP-WMUPRRCISA-N	456.090	2.764	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	409358708	MXODLSLYZBBPOQ-JGZDWKDESA-N	488.525	2.887	30	40	JFEB	
COC(=O)C[C@@H](c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O)c1coc2ccccc2c1=O	604404428	GSRSROYDNMSZEZ-OJSPLJLUSA-N	477.469	2.942	30	40	JFEB	biogenic
C=CCOc1ccccc1/C=c1\sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O	2703025	HJJLOANPAMDHCW-UYRXBGFRSA-N	451.504	2.956	30	40	JFEB	
COc1ccccc1NC(=O)/C(=C/NC(=S)NCCNc1ccc(OC)c(OC)c1)C(C)=O	17223457	FMZLEWFFPRYEPC-SAPNQHFASA-N	472.567	2.700	30	40	JFEB	
C=CCN1C(=O)[C@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)N=C1c1ccccc1	19939529	KDGANIOCVFAMLW-FQEVSTJZSA-N	480.468	2.657	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34890814	JHRCSJWUHKBWAW-HXUWFJFHSA-N	497.577	2.676	30	40	JFEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(C(=O)OC)cc3)S2)cc1	9850567	NVPJBJCNRWXAMN-ZMPUUUETSA-N	454.508	2.822	30	40	JFEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1F	13893991	QCBSDOOJAABFEA-XMQIJXBMSA-N	458.471	2.873	30	40	JFEB	
COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3sc4c(c3C#N)CCC4)=C2)c1	20219963	ALUCAMWWNZYCSP-UHFFFAOYSA-N	472.548	2.628	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193222	HAPCKRBBHIJKSW-JYRCXFKTSA-N	487.556	2.837	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32507016	HODBBEFBMDXARC-NSUIDEHESA-N	460.577	2.856	30	40	JFEB	
CCOc1cc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	100937364	ISPRVHSRODVEHE-LMCNMRDDSA-N	477.402	2.868	30	40	JFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F	2335607	ACBQVTXYPJOGLH-SPLOXXLWSA-N	451.445	2.777	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	6498602	BHGDTCPANWBITB-WAIKUNEKSA-N	464.518	2.626	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8827092	BXRFCBAAKCQZRG-XMMPIXPASA-N	490.560	2.952	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505609	JQBVHPMZNCGLEF-ZAKLOSRSSA-N	452.504	2.818	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	35898353	PTGJRCWJYMIUCT-XWRIVVANSA-N	457.523	2.975	30	40	JFEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409285157	SWXQCDAUDLFKCQ-UHFFFAOYSA-N	491.254	2.730	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	8903493	MHTXJMHJDXDHGC-NHFXJNLRSA-N	458.536	2.519	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	9186707	MWINHDNJDIIJIB-NHFXJNLRSA-N	471.579	2.913	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9349787	JIBHJOMOJZPCPA-QRQCRPRQSA-N	464.518	2.937	30	40	JFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639606	WQCUBQUTWIOBRG-LTUGMUNRSA-N	464.350	2.549	30	40	JFEB	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN([C@H]2OC(=O)c3ccccc32)CC1	100835268	DDHUCTIPEVVGCZ-GHZUAHJPSA-N	459.546	2.663	30	40	JFEB	
CCOC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409094728	FOWRDBOSCKDVKF-DJKKODMXSA-N	470.223	2.982	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409280880	KZHGSXQXPLZLBV-UHFFFAOYSA-N	485.338	2.587	30	40	JFEB	
C[C@H](Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409357862	KLLZQYFIPBPAEN-VIFPVBQESA-N	477.227	2.507	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cc(OC)ccc2OC)cc1	9425009	IHABTLGIBLFPOL-JOCHJYFZSA-N	471.506	2.690	30	40	JFEB	
CSc1nc(C2CC2)cc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)c1C#N	12577492	XJPQVSBFBCTAJC-UHFFFAOYSA-N	456.499	2.757	30	40	JFEB	
CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13084854	GOAZFIGFAXVXTH-QFIPXVFZSA-N	451.502	2.557	30	40	JFEB	
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@H]1OC	35982581	NGYYJZPVJRGOGG-AECOYVPUSA-N	468.550	2.653	30	40	JFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCN1CCOCC1	102928050	HQUHLIZCQUEEHV-COUQNMRISA-N	490.560	2.714	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118918488	YTQVCBMLJUWKIU-BKOUDPDXSA-N	474.598	2.729	30	40	JFEB	
COC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409347022	NAIJQOCREKVAJS-UHFFFAOYSA-N	466.675	2.952	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nc2sc(CC)cc2c1=O	3446622	DNHMVOCYYSKWGU-HSZRJFAPSA-N	497.602	2.797	30	40	JFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1	9175852	BGNAXEQYCACAOD-SELCWUDQSA-N	461.312	2.796	30	40	JFEB	
C=C(C)Cn1c2c(c(=O)[nH]c1=S)[C@](NP(=O)(OCC)OCC)(C(F)(F)F)C(=O)N2	12411275	XURBWTGJOLHRHK-CQSZACIVSA-N	456.383	2.962	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	13721792	KIBMCTBXBOWASS-OAQYLSRUSA-N	456.543	2.584	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1cccs1	100918824	IYWYLTJDNYWKNM-AYAKEVCGSA-N	465.578	2.960	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302775	CEKQOPNNZVISNZ-WNJSPFFUSA-N	458.605	2.968	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1OC	102709664	YUFGQQSABYSGMR-ZZLOOYEUSA-N	460.577	2.657	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1	224370074	SUEKFPPVLBODOD-LLVKDONJSA-N	458.587	2.627	30	40	JFEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	408941188	OVZYWXCLJYYGAC-OQLLNIDSSA-N	454.822	2.725	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)CC1	9130968	UQSRMXSWAHDCOQ-UHFFFAOYSA-N	497.577	2.994	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(OC)c2)cc1	9344733	TWQWMLUDVGJREM-ARAAEYRJSA-N	462.549	2.628	30	40	JFEB	
N#Cc1ccnc(N2CCN(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)CC2)c1	25528480	ONFRXOBKZJCFCC-UHFFFAOYSA-N	480.572	2.809	30	40	JFEB	
CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1	46086071	AXUQYOMGCAWXKB-INIZCTEOSA-N	464.975	2.916	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	102559582	FMUVUXYZCIMLHG-YHBQJITHSA-N	472.494	2.706	30	40	JFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102856735	XYNHJRBCRYRVTB-JBCNATCCSA-N	451.479	2.657	30	40	JFEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)OCO[C@@H](C)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104254223	DWIFLTQPSUTJNJ-BTYSMDAFSA-N	470.565	2.933	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)o1	9312425	UMGBXXUJYUDGIE-JZFJIDBXSA-N	452.507	2.665	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1	9557241	CCRFDBPSCOXETI-BKWNESQISA-N	474.513	2.898	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c(C)c1	102882729	GGPIEZAUIZWJPT-ZHHPLPSFSA-N	496.560	2.775	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc3C2=O)cc1OC	8790514	XGYNLFPWNIXKOF-HSELDNCXSA-N	455.463	2.924	30	40	JFEB	biogenic
COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc1OC	9043977	JVQKNRISYORPTJ-QFIPXVFZSA-N	464.522	2.800	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2	9583089	PXPZSMJZBNOJIG-CYBMUJFWSA-N	455.496	2.835	30	40	JFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1	12551645	IYLXXANJKQVHIX-WYMPLXKRSA-N	452.902	2.970	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1OC	15952047	JTBUGDAPKJJPFE-PYKVPQLXSA-N	475.592	2.685	30	40	JFEB	
COc1ccc(/C=N/Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c(OC)c1	16215442	HDZDKFFHFLOZPS-OEAKJJBVSA-N	480.485	2.823	30	40	JFEB	
CCCCNS(=O)(=O)c1cccc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1	25075316	QICUZKUVUJGNAD-UHFFFAOYSA-N	454.556	2.868	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33676646	AXTQTGSMHBVQOD-HXUWFJFHSA-N	481.578	2.975	30	40	JFEB	
CCCCN(CCCC)C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N/NC(=S)NN	5809926	FTGRUBGTMGYPGB-HUSFYUSLSA-N	496.594	2.674	30	40	JFEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(OC)cc2)n[n+]1CC(=O)c1ccc(Br)cc1	33436123	OQBZOYYZRJRLMP-FSJBWODESA-O	488.318	2.589	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100883346	LEKOKVKFMIFUIE-JQBIEYAESA-N	479.555	2.880	30	40	JFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)c(OC)c1	101275533	KUFCJNUFGPAKTQ-ODKNCQNMSA-N	454.614	2.780	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102515774	NKJJDZJRGGTHAS-ZHHPLPSFSA-N	494.544	2.626	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@]12C(=O)N(C)c1ccccc12	102613731	XWFDRARAFGFLML-KEXKVVAXSA-N	459.502	2.937	30	40	JFEB	
C=CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccco3)c2c1=O	9003929	OZPDFIHIPILYSW-ZDUSSCGKSA-N	479.605	2.642	30	40	JFEB	
Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1	20143424	DXCXCALBJCVYME-UHFFFAOYSA-N	450.520	2.697	30	40	JFEB	aggregator
C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1	23880164	ANSWONNSQFZUSN-LJQANCHMSA-N	483.525	2.963	30	40	JFEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OC)c(Br)c1	33571295	NTALLIWFFKLSLQ-UBKPWBPPSA-N	453.156	2.581	30	40	JFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102856732	XYNHJRBCRYRVTB-MRJHHRETSA-N	451.479	2.657	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cnn1-c1ccccc1	102863506	ZEPSFJNUZMCILZ-SBXHHDGASA-N	472.545	2.935	30	40	JFEB	
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)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917689	ZPIRFHWAOIDNJC-OAZPRAHLSA-N	486.609	2.636	30	40	JFEB	
Brc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(N3CCOCC3)cc2)cc1	408720989	HRXPYMOMORBXKL-QRVIBDJDSA-N	495.341	2.645	30	40	JFEB	
C=C1C2=CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@]2(C(=O)OC)[C@H]31	1772591472	CELLGHOJUHAKBM-SVYXAUQASA-N	470.518	2.813	30	40	JFEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2cc(Br)ccc21	8920939	KJPZWIUJSAIWDC-HXUWFJFHSA-N	459.252	2.806	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557008	OGYCJPFQRDRTQZ-RUZDIDTESA-N	450.491	2.831	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	13721789	KIBMCTBXBOWASS-NRFANRHFSA-N	456.543	2.584	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20065944	QQBCURQNSXKNLE-NRFANRHFSA-N	456.495	2.597	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287003	NQPLJHOBYMONPI-ZHHPLPSFSA-N	493.516	2.914	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1	102537164	YXOBCIFNDNAPME-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1	408730694	UCXCBFULOGTFMV-FJWZAKCXSA-N	464.543	2.850	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9424442	XGBLESZSVNAQIY-FQEVSTJZSA-N	456.451	2.581	30	40	JFEB	
CCCCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)c1	13563551	RDOSSBJAGFBFMH-UHFFFAOYSA-O	493.565	2.760	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101313117	VYQOWULXXAIKSN-XFRZXSLDSA-N	475.386	2.532	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	102494714	CCRAHCDNNQLGBD-HFEWCJDKSA-N	460.534	2.705	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C	102533217	IXVLTKJHACHZJC-HFEWCJDKSA-N	499.539	2.701	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	102752847	XQEMQFDTHZPINV-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)c1C	8817877	YYFQTCCHMUHTDM-NRFANRHFSA-N	497.548	2.735	30	40	JFEB	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C	8952646	XVGNCXGTKQLGAI-ZTFFRTTDSA-N	458.463	2.815	30	40	JFEB	in-vitro
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	9206527	SUJXYTMVYDRBEZ-UHFFFAOYSA-N	454.961	2.681	30	40	JFEB	
Cc1cccc(N2CCN(C(=O)c3ccc(/N=C4\N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@@H]2C)c1	9529932	GXTRIRGTPOEBOM-WTOYTKOKSA-N	484.647	2.835	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1	13552200	SKJSCNIWESQMTR-OAQYLSRUSA-N	467.478	2.896	30	40	JFEB	
COc1cc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20443640	MWMOEOVTSGVMPM-NRFANRHFSA-N	455.511	2.637	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192907	ZZRDVHCCGZGBND-HHHXNRCGSA-N	493.535	2.565	30	40	JFEB	
COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O	36653062	SNRKNUYJMBMRIX-HYARGMPZSA-N	456.507	2.921	30	40	JFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313697	UCHVAZXQNTWNDG-NZBXZTISSA-N	476.576	2.557	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318835	YNJDVCCUPNAUJT-ZBMNEDONSA-N	476.576	2.557	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	409115543	JQGBUOJOZFWAAL-UHFFFAOYSA-N	451.932	2.669	30	40	JFEB	
Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)ccc1F	9748284	PAEJFPWVQOUUOB-SFHVURJKSA-N	472.542	2.694	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1	101288183	JESYZAVGWKODDD-HOGKFDNTSA-N	452.507	2.988	30	40	JFEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316458	ROVMBIYMEODJLI-VAYKLRKYSA-N	450.582	2.983	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102499127	WWPQSCDCDLSMQY-YDJIHCHBSA-N	471.579	2.913	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102700002	AIOCNYOQJVVAJT-DPGTYXLWSA-N	489.933	2.735	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	106022129	NIYRPKBLFMQILG-PDIWNELESA-N	468.579	2.907	30	40	JFEB	
COc1nc(N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc(N2CCOCC2)n1	408718506	SECRBXQEORBASR-SRZZPIQSSA-N	459.850	2.984	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(C)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1	9530151	BKODQZJYOBGHFP-SFTDATJTSA-N	473.620	2.856	30	40	JFEB	
C=C(C)Cn1c2c(c(=O)[nH]c1=S)[C@@](NP(=O)(OCC)OCC)(C(F)(F)F)C(=O)N2	12411276	XURBWTGJOLHRHK-AWEZNQCLSA-N	456.383	2.962	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2oc(C)c(C(=O)OCC)c2C(N)=O)nc2ccsc2c1=O	12642989	RSJOFOZDVSNBMH-UHFFFAOYSA-N	476.536	2.552	30	40	JFEB	
CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085099	HFWMSTAMIAOPFZ-QFIPXVFZSA-N	451.502	2.557	30	40	JFEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1	49574690	SOOCPCIVPIFGBB-QFIPXVFZSA-N	470.570	2.635	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OCC)cc2)cc1	102586273	TVDLCZMYKSWQSC-HOGKFDNTSA-N	455.507	2.915	30	40	JFEB	
CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253534193	KQBCIGPPRFLKLS-AJMNGRNPSA-N	478.670	2.985	30	40	JFEB	biogenic,in-vitro
CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC	408855893	HVGLADZIJAQFKJ-UXJSVYLWSA-N	490.319	2.774	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9044144	FRAALUVFFGNGGW-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nc3ccccn23)=C(O)C(=O)N1CCN1CCOCC1	9065030	YTUZZYHMLKILAH-HSZRJFAPSA-N	476.533	2.562	30	40	JFEB	
C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C#N	39996296	UMPCADNCSTVAJO-UQWQPYFCSA-N	471.579	2.668	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	113561266	UIPANAVZRQRZCK-QGZVFWFLSA-N	461.503	2.885	30	40	JFEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409282962	PWRBHVMHZCVPMX-UHFFFAOYSA-N	473.327	2.866	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OC	409356199	FWLRORVPUZVURW-UHFFFAOYSA-N	451.220	2.606	30	40	JFEB	
CS/C(=N/S(=O)(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C	13165659	FCMSBPQFEHQKOR-UHFFFAOYSA-N	475.639	2.597	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	102502713	NYPBFGDXBUMCEO-IAMBOQNYSA-N	478.524	2.844	30	40	JFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCN(C)C	102931975	CTQHKNLSBBTAQP-HOGKFDNTSA-N	452.507	2.840	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)c1OC	9339609	YQDZTHKIURPTGP-NRFANRHFSA-N	464.522	2.800	30	40	JFEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1	16008396	RBBBOHXBUOAMRK-UHFFFAOYSA-N	460.990	2.743	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1OC	20191740	UHUSGXVKCZWTML-NRFANRHFSA-N	456.495	2.516	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	100937889	QSSVANJFJPZITM-ZUINKLJDSA-N	450.460	2.562	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccccc1F	102748849	GVVWXOCFEJTVHC-YDJIHCHBSA-N	453.470	2.644	30	40	JFEB	
Cc1nc(C)n(CCNC(=O)c2csc(Nc3cccc(C4CCN(CC#N)CC4)n3)n2)n1	585292773	AMGNEULOHHBRRA-UHFFFAOYSA-N	465.587	2.623	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(OC)c(OC)c3)nnc12	3338372	QQSSGUQJKJYQDO-UHFFFAOYSA-N	465.535	2.656	30	40	JFEB	
N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	3345860	IIEPQULVRLTBGR-UHFFFAOYSA-N	455.517	2.894	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1C	8817309	FNFXKKIDIVPNON-QFIPXVFZSA-N	481.549	2.719	30	40	JFEB	
CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CC1=O	13038579	OIGUZMPXZLWTCO-INIZCTEOSA-N	470.551	2.548	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	20232422	ZKEMHUDHKICTBT-QHCPKHFHSA-N	464.518	2.758	30	40	JFEB	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	524731292	RSRXHZQLQQKJCG-SMEDBKPVSA-N	455.463	2.550	30	40	JFEB	biogenic
COc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1Br	9299704	SOZRDDUWPFEDBB-GCEKQTQWSA-N	465.123	2.616	30	40	JFEB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cccc(C#N)c3)CC2)c1C	67338135	HJRHIPBSSKJERO-UHFFFAOYSA-N	478.578	2.672	30	40	JFEB	
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21	101094302	YYPSERFQYPOAGC-CTBAPTLKSA-N	491.616	2.695	30	40	JFEB	
CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O1	104390255	ZXYDQQBNAJVTFQ-SLFFLAALSA-N	456.538	2.544	30	40	JFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1	224530139	QXAWLOFIJNYIQK-UHFFFAOYSA-N	457.537	2.815	30	40	JFEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OCC#N)c2=O)=N1	409030725	FKNKJYTVUHOJGY-GFCAVMEOSA-N	489.553	2.709	30	40	JFEB	
Cc1ccc(S(=O)(=O)OCCOC(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1	1572871	RROOKBPTKIMWGL-UHFFFAOYSA-N	458.510	2.567	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N[C@@H]4CCS(=O)(=O)C4)c3)c(=O)c2c1	20716490	CUBSNNBGEIIRTP-GOSISDBHSA-N	467.547	2.566	30	40	JFEB	
Cc1ccc(NC(=O)Cn2c(=O)/c(=C/c3ccc(Br)cc3)s/c2=C/C#N)cc1	33699551	BVXVJLIEDKLDGP-JXYPQUMHSA-N	454.349	2.752	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	101299881	RDHOJVPMNXJAEE-SBONIWPVSA-N	459.593	2.605	30	40	JFEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408535240	NHFNQEMBGYLMNC-OAHLLOKOSA-N	491.241	2.679	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	9158324	PVSFIHJHVMKGTN-HSZRJFAPSA-N	464.518	2.868	30	40	JFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1	21046478	DQWYRXPCTDDWSW-UHFFFAOYSA-N	455.458	2.887	30	40	JFEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)ccc1O	408729301	DHRMLWGFAAHRFX-RQLGBQGVSA-N	464.543	2.937	30	40	JFEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409407215	SSFDACMPVDFOTO-ZMPPFODHSA-N	477.311	2.539	30	40	JFEB	
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1)c1ccccc1	6148135	UMPZRPZLPPEAPR-KTGGBYOKSA-N	452.539	2.674	30	40	JFEB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)c1	9749066	PSKGYJVYALGPQK-FQEVSTJZSA-N	468.579	2.863	30	40	JFEB	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccccc2F)CC1	13468136	YUSAJDBVBQOUKC-WGOQTCKBSA-N	480.500	2.811	30	40	JFEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1	16008118	OYQPFTUXLWCECQ-UHFFFAOYSA-N	454.599	2.864	30	40	JFEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192914	RPXXULBXMUUSKT-SANMLTNESA-N	495.963	2.771	30	40	JFEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OCC)c(Br)c1	35145275	JKRKDFHPNNQWJB-CNHKJKLMSA-N	467.183	2.971	30	40	JFEB	
Cc1nnc(N2CCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])CC2)c(C#N)c1C	62589965	GGSUXBHRLJRNMJ-UHFFFAOYSA-N	499.597	2.765	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191560	TXXRFOCXSUQEHZ-UHFFFAOYSA-N	481.534	2.832	30	40	JFEB	
C#CCOc1c(CC=C)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	108099097	BYFIUUPGINJSCB-PDGQHHTCSA-N	450.447	2.908	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC	408921559	CRYUYKWAOANPGM-FQWPPLDYSA-N	489.553	2.709	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409401106	AFHPAFLLCBWTAW-TUEPYVCHSA-N	461.312	2.921	30	40	JFEB	
COc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3ccc(OC(F)F)c(OC)c3)c2=O)cc1	3355639	CQOGABGFRRXBPC-GRSHGNNSSA-N	455.442	2.544	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8858456	KHLSFADOAFMCII-QHCPKHFHSA-N	482.533	2.623	30	40	JFEB	
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(S(=O)(=O)N4CCCCC4)c3)c2)c1	9440118	WQWRZQZSZFZAEE-UHFFFAOYSA-N	493.541	2.829	30	40	JFEB	
C=CCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)s1	11394332	DNQBUGKJRVHSEK-LBPRGKRZSA-N	477.597	2.846	30	40	JFEB	
CC1=C[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	30880751	NEEUPOZTFXPNKA-FIXSFTCYSA-N	472.655	2.855	30	40	JFEB	biogenic,in-vitro
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)nc2ccccc21	32858186	QQTTUHBLZALINW-QHCPKHFHSA-N	465.535	2.821	30	40	JFEB	
CCOc1cc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	100937359	ISPRVHSRODVEHE-GJSVEYNCSA-N	477.402	2.868	30	40	JFEB	
COCCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919628	CWLVXRFEVVYYGF-FAJYDZGRSA-N	487.516	2.624	30	40	JFEB	
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)C(=O)C1	103772323	ULOABQGHMVILHH-UHFFFAOYSA-N	462.388	2.639	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222234	POVRIMZPIIFXBU-SZXQPVLSSA-N	472.461	2.515	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(Cc2ccco2)Cc2cccs2)CC1	13121051	PODNABHRBQCALT-UHFFFAOYSA-N	484.603	2.748	30	40	JFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)c(OC)c1	13135643	KUFCJNUFGPAKTQ-PWQQTYEBSA-N	454.614	2.780	30	40	JFEB	
COc1c(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)c(/C=N/NC(N)=S)c2c(c1OC)OCO2	15086095	VZSDZIQHJHBZLJ-HITNIISBSA-N	476.942	2.989	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309293	IKQOOPCTBTUNFI-LHUFXSHWSA-N	483.612	2.602	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC	409343590	HMJKQOKEMXMBQJ-GHXNOFRVSA-N	489.312	2.598	30	40	JFEB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2)CC1	2656675	ZJTBJKHCULFBIH-UHFFFAOYSA-N	472.592	2.604	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(C(=O)O)ccc2c1=O	2662374	YYNMONUEFKCEAT-UHFFFAOYSA-N	453.476	2.783	30	40	JFEB	
C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC	8443189	VYTJYWVOJIKKIZ-WJDWOHSUSA-N	474.254	2.773	30	40	JFEB	
CCn1c(CCC(=O)N[C@@H](C#N)c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21	9349757	PGNMTIGOGGCZHS-IBGZPJMESA-N	457.531	2.759	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	20331587	NHAUQLTWMHYEEL-JOCHJYFZSA-N	468.481	2.507	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507771	VHHPXWSQIMFZIT-FCKOFNPBSA-N	478.979	2.908	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634152	QKJUYPIEAVOXFA-YRUMVWCYSA-N	474.004	2.856	30	40	JFEB	
N#CCCN(Cc1ccco1)C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	35361546	CTVUDQXDVQULEQ-UHFFFAOYSA-N	466.563	2.682	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102531155	CEIOSESUMYVOJI-GHNGSUTGSA-N	457.552	2.920	30	40	JFEB	
CCN1C(=O)[C@H](CNc2cccc(CCN3CCCC3)c2)S[C@@H]1[C@@H](C#N)C(=O)NCC(F)(F)F	205769897	WFZRONKPJVZNAO-CNNODRBYSA-N	497.587	2.845	30	40	JFEB	
Cn1c(=O)c2nc(C/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc3)c(=O)[nH]c2n(C)c1=O	1616031218	JZCZFXBVLHNAEH-YUMHPJSZSA-N	469.423	2.703	30	40	JFEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	627836	AWIYPVHPQAAOKG-HOGKFDNTSA-N	485.565	2.701	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1OC	8384546	YWRGPFJDUYPLQE-NRFANRHFSA-N	456.495	2.597	30	40	JFEB	
O=C(COC(=O)c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	9283863	NZQJCTTWNARBDG-UHFFFAOYSA-N	467.450	2.554	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	102702348	PBUGAHLXHNJMHT-STWLBSENSA-N	462.549	2.628	30	40	JFEB	
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)cc1	4235721	PMCSRXQSAONIHV-YVNJGZBMSA-N	471.535	2.743	30	40	JFEB	biogenic,in-vitro
C=CCn1c(C2CC2)nn(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1=S	16358557	HTYPDOUXAXCTCI-UHFFFAOYSA-N	491.639	2.603	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20218937	FKKGBLFECWKHSM-YFTVHVBSSA-N	482.533	2.997	30	40	JFEB	
C[C@@H](OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C#N	39996297	UMPCADNCSTVAJO-SYIGMAQKSA-N	471.579	2.668	30	40	JFEB	
CC(C)(C)c1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1	102612470	LLRUTLAOPLLMJV-VHBBHFJJSA-N	456.564	2.529	30	40	JFEB	
C=CCn1c(=O)c(CCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(C(F)(F)F)ccc21	13607183	AQYLDMZBHTZCOR-UHFFFAOYSA-N	480.468	2.820	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	20175565	IAWPXPJCELJACP-JVMOKEISSA-N	488.493	2.875	30	40	JFEB	
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)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919406	ZPIRFHWAOIDNJC-VZOBDQCYSA-N	486.609	2.636	30	40	JFEB	
CC(C)OC(=O)COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409407143	LDNWYFYAXVLEKB-BIPCEHGGSA-N	461.312	2.921	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2c(N3CCC(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S	12284895	HMZSIGXOECQMBI-VKAVYKQESA-N	484.603	2.861	30	40	JFEB	
C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929536	UBCSURAWQKKDNI-DEOSSOPVSA-N	464.570	2.640	30	40	JFEB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	40159212	SSRPUKKMNOEYRU-HNAYVOBHSA-N	461.565	2.529	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20219574	URBQFHVHPVYTQJ-FQEVSTJZSA-N	455.511	2.637	30	40	JFEB	
CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1	21327188	PKRGVTBMFWKOLF-FMIVXFBMSA-N	483.487	2.911	30	40	JFEB	
C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C	35270679	NETXGRNQKFELFY-DHVMBPCWSA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	72194480	VOBDXTSTTMAKHK-XPHQVEBFSA-N	476.541	2.990	30	40	JFEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)c(OC)cc21	101035583	IAFFVFZEIFRWAF-DQRAZIAOSA-N	461.565	2.897	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1OC	101302066	LKVSBYIEEDYINV-LCQAGCGISA-N	474.604	2.852	30	40	JFEB	
C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1	224508626	BKCYWRYIHVJGNA-UHFFFAOYSA-N	474.033	2.658	30	40	JFEB	
CCCc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	8990903	KHQRBPGEKMTVEG-UHFFFAOYSA-N	451.571	2.788	30	40	JFEB	
N#Cc1c(COC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cn2ccccc12	10125420	FUTJXRNLQDFKQB-UHFFFAOYSA-N	459.289	2.707	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	12535229	RPWJMDKYLFNCGU-NRFANRHFSA-N	451.479	2.895	30	40	JFEB	
O=C(COC(=O)Cc1ccccc1F)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13136987	KMYHGOKJLLSTNI-UHFFFAOYSA-N	461.515	2.801	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)c1	20310381	GDWGEWQGKPKOHV-NRFANRHFSA-N	472.925	2.965	30	40	JFEB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	40159215	SSRPUKKMNOEYRU-BEFAXECRSA-N	461.565	2.529	30	40	JFEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2)OCO3)C[C@@H](C)O1	59522973	ZUVGSYZZMWWPDF-WADAQOFFSA-N	462.484	2.567	30	40	JFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102483990	DLJWMTGFCLXRMN-MRJHHRETSA-N	451.479	2.657	30	40	JFEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104057921	CRONVERWYNSTMA-NCYKPQTJSA-N	498.575	2.659	30	40	JFEB	
COc1cccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)c2ccc(F)cc2)c1	107243410	KACCCUXDANWPFM-FYCHNGQMSA-N	457.486	2.828	30	40	JFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1Br	408946743	ZFAAGIUIKPDZOR-XNTDXEJSSA-N	469.247	2.826	30	40	JFEB	
O=C(COC(=O)c1ccccc1OC(F)F)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13038971	HCXILZILMUKAPX-UHFFFAOYSA-N	467.450	2.554	30	40	JFEB	
CNC(=O)[C@@H]1CC(=O)N(NCCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(OC)cc2)S1	18195910	PKCVUSXXJJAUDD-UOODYVSWSA-N	472.567	2.527	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20264947	DCXMEKPIMRPNNO-OAQYLSRUSA-N	456.495	2.597	30	40	JFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506553	GSLURDASGIFKKC-VFOHXJFKSA-N	476.420	2.972	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	102498044	JICCUHHCWUPRJQ-MRJHHRETSA-N	452.507	2.855	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)o1	102511672	VXHCFGNFPLMWMW-ZHHPLPSFSA-N	476.533	2.836	30	40	JFEB	
CCn1c(COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21	9224106	AEBVBCNZGCYYHB-YRNVUSSQSA-N	498.561	2.974	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	9271326	NUUHMUZAWNBHQV-OAQYLSRUSA-N	499.564	2.965	30	40	JFEB	biogenic
CCCCN1C(=O)[C@@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(C(C)=O)=C1C	12419980	NAZZHEBPJKRUTH-LJQANCHMSA-N	475.489	2.730	30	40	JFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCNC(=O)CCC(=O)c1cccs1	16046895	KSRXVRYZKHUTHB-UHFFFAOYSA-N	463.537	2.653	30	40	JFEB	
COC(=O)[C@@H](/C(=N/O)C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2nc1O	104291653	ALKWUQDQXSIKRU-AEXIOTRNSA-N	459.256	2.823	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1	1789991	CWZWFKCXDTZMFT-CVGPFBNFSA-N	476.554	2.982	30	40	JFEB	
Cc1cc(CSc2ncccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)no1	9745739	CELFDPAGQXUMCT-UHFFFAOYSA-N	483.575	2.689	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(CC)c2ccccc23)cc1	24147385	GQLQUZGZKVKUBW-AREMUKBSSA-N	463.534	2.746	30	40	JFEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)NC1=O	33497986	ZZTZRTDSZWXDPU-IXJMWADBSA-N	467.912	2.504	30	40	JFEB	
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1	67342070	DWUQXMWBPUMGAQ-NHCUHLMSSA-N	488.610	2.586	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2Cc2ccc(Br)cc2)n(C)c1=O	96306626	HODLXENAVYZSEO-FSJBWODESA-N	467.327	2.691	30	40	JFEB	
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100670226	VWDCULSUQNASSX-GYNGXATPSA-N	470.522	2.750	30	40	JFEB	
COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)cc1[N+](=O)[O-]	102783865	YHMJVEPHKQNDHO-LSDHQDQOSA-N	496.567	2.997	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1	102876269	DRSIDZJJUXTMBQ-MOBKVPTQSA-N	451.523	2.543	30	40	JFEB	
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405554	QDPCKLNPLWEGMN-RHTHQAGFSA-N	469.490	2.853	30	40	JFEB	biogenic
COc1cc(/C=N\N2CCN(/N=C\c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	5125336	KHGLMVRNOLYYRL-YXHOTNNGSA-N	472.542	2.724	30	40	JFEB	
O=C1Nc2ccc(I)cc2/C1=N\Nc1nnc2c(n1)[nH]c1ccccc12	8386738	MCTIFZDWCWUKDH-UHFFFAOYSA-N	455.219	2.879	30	40	JFEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2cc(Br)ccc21	8920932	KJPZWIUJSAIWDC-FQEVSTJZSA-N	459.252	2.806	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9266432	VYQOWULXXAIKSN-GKMRZYMFSA-N	475.386	2.532	30	40	JFEB	
CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1	11030415	JGWCXFBYFSOORO-UHFFFAOYSA-N	472.567	2.799	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	20219367	MPXOCEKXZSAXJZ-OAQYLSRUSA-N	469.538	2.957	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	102556945	IAWPXPJCELJACP-JPJOULJCSA-N	488.493	2.875	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9007655	BHGVIUYBOYBKHU-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
CCOC(=O)/C(=C\c1ccc(Br)s1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	9884476	ANOVALZPUGPQLL-LCYFTJDESA-N	484.349	2.871	30	40	JFEB	
N#Cc1c(CCCNC(=O)c2cc(S(=O)(=O)NCc3ccco3)c(Cl)cc2Cl)n[nH]c1N	12559949	GXCAAPGWOXGHLW-UHFFFAOYSA-N	497.364	2.604	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	19938419	GLXSUFMNSNGURS-JOCHJYFZSA-N	468.506	2.615	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312560	MDAZOQCOQYITFH-XNONZUHUSA-N	453.586	2.511	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C2C(=N\NS(=O)(=O)c3ccc(C)cc3)\[C@@H]3CC[C@H]\2C3)cc1	104187045	HRPPPVYBPHTHCE-SXYZUMAOSA-N	460.581	2.702	30	40	JFEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(I)cc2)C1=O	408530695	FPVMIFBJQCROEZ-CYBMUJFWSA-N	463.231	2.901	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	8997010	FJRFFGBNPFCCID-JBCNATCCSA-N	472.563	2.909	30	40	JFEB	
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12599233	FSWLPTMNXMDCKN-UHFFFAOYSA-N	467.551	2.513	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20267233	RYBCFESRYOCHLU-QFIPXVFZSA-N	470.522	2.906	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34705981	QVMLPSYKGVCCFM-UHFFFAOYSA-N	495.652	2.525	30	40	JFEB	
COC(=O)c1sc(NC(=O)CN2C(=O)CS/C2=C/C(=O)C(C)(C)C)c(C(=O)OC)c1C	102794314	ITTSPFLLLVHQDX-VGOFMYFVSA-N	468.553	2.600	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	104243889	UXWVDTSMEKILPX-ZHHPLPSFSA-N	484.524	2.987	30	40	JFEB	
C=CCSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1	223184861	KOFJWNGJDMPCSV-UHFFFAOYSA-N	487.585	2.918	30	40	JFEB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	226857572	HCNLRVNSJDHWJU-UHFFFAOYSA-N	456.388	2.671	30	40	JFEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1	408769257	MHIGLQYRSDVPAK-LUDQZLGDSA-N	464.568	2.872	30	40	JFEB	
Cc1nc(Nc2nc(C(=O)NCCOC[C@@H]3CCCO3)cs2)cc(C2CCN(CC#N)CC2)n1	585295058	YOHLLUVLKZPTSN-SFHVURJKSA-N	485.614	2.614	30	40	JFEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(CC(=O)Nc2cccc(OC)c2)c1=O	2690036	WYESLJKXOGLNTJ-UHFFFAOYSA-N	498.539	2.927	30	40	JFEB	
COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)N2CCCC2)c1	9950857	YBTJPYLMIGUPRM-VWLOTQADSA-N	496.633	2.921	30	40	JFEB	
O=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	12421507	OHUSALOHNLTNON-HXUWFJFHSA-N	477.586	2.803	30	40	JFEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1	15305173	NJVCSNUXJCVVAG-VWOFGYOZSA-N	471.535	2.888	30	40	JFEB	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C	15890187	XVGNCXGTKQLGAI-CQQNQNNWSA-N	458.463	2.815	30	40	JFEB	biogenic,in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)cc2)cc1	16741355	OPWTYRFLSNGPLI-JOCHJYFZSA-N	453.491	2.847	30	40	JFEB	
C=CCn1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3	28556033	IGYFIXYPKLLCJL-UHFFFAOYSA-N	466.925	2.970	30	40	JFEB	
CCCCc1nc(N2CCN(C(=O)C(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	95478835	HGTZZDFLVAKUGO-UHFFFAOYSA-N	467.614	2.808	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1	102887477	KZHAGSJXNBGQMD-MOBKVPTQSA-N	484.574	2.929	30	40	JFEB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1C#N	408596514	ZVMIAKUTLQALLH-OMCISZLKSA-N	486.278	2.886	30	40	JFEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1	408888315	YYIIEIGXLCAPDA-XSFVSMFZSA-N	461.477	2.675	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409298122	NLNJDHSHWYCWLY-UHFFFAOYSA-N	485.338	2.587	30	40	JFEB	
O=C(N[C@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	12174471	GKTZQQMPLGMDJG-LZIZYTHHSA-N	462.580	2.520	30	40	JFEB	
N#CCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1	32945225	YCMJWMPKOQBKCZ-UHFFFAOYSA-N	451.504	2.608	30	40	JFEB	
CCN(C/C(O)=N/c1sc2c(c1C#N)CC[C@H](C)C2)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82055716	RMCIQECYKSOXBV-UONOGXRCSA-N	452.602	2.798	30	40	JFEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	105757093	RUKMBJPFYBKBIP-ZPKJPUMHSA-N	483.550	2.887	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O	409288058	CFAVASGQJJVQKR-UHFFFAOYSA-N	461.228	2.721	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)c1	11913846	CBMKLKHTQFJCSR-FXAWDEMLSA-N	459.495	2.990	30	40	JFEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccc(C(N)=O)cn2)CC1	32916298	VWGIEMJNFSSKGW-OAHLLOKOSA-N	452.584	2.532	30	40	JFEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1O	35973951	VDQLGSZLEPJQRX-WSDLNYQXSA-N	454.422	2.651	30	40	JFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	118926811	XOQOMKHSENZMAZ-OFVQGWEESA-N	495.410	2.892	30	40	JFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c(OC)c1	12416561	UVOMCGOFZSQXSW-LYRGBEMXSA-N	477.586	2.907	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634150	QKJUYPIEAVOXFA-SQMCUVOGSA-N	474.004	2.856	30	40	JFEB	
C[C@@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2ccccc2S1	36450954	IWAMFTIOWVMHAS-GOSISDBHSA-N	470.620	2.782	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304554	LUBRUZPQBTYMDK-NSUIDEHESA-N	460.577	2.938	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305904	NJFSBOVWMUDLPK-PKNAGCDMSA-N	453.586	2.511	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1C	8817310	FNFXKKIDIVPNON-JOCHJYFZSA-N	481.549	2.719	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(C(=O)OCC)CC3)nc3c(C)cccn3c2=O)SC1=S	8858372	JZEXWRFRBMVPFK-VKAVYKQESA-N	499.618	2.669	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9178166	WUKIGHDRAWEMMP-QFIPXVFZSA-N	481.505	2.904	30	40	JFEB	
CCCCN1C(=O)[C@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(C(C)=O)=C1C	9418561	NAZZHEBPJKRUTH-IBGZPJMESA-N	475.489	2.730	30	40	JFEB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1OC	13040790	GFTQCRNVFQSWBZ-UHFFFAOYSA-N	467.569	2.755	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20219522	KRUOMURMDFXXER-JOCHJYFZSA-N	452.507	2.996	30	40	JFEB	
C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c2)C1	25665273	SYZBSBAIUYCMKQ-FQEVSTJZSA-N	466.607	2.937	30	40	JFEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507801	VTVMPCPJTLEFKP-XXDZYSKCSA-N	458.561	2.645	30	40	JFEB	
Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)n1-c1ccccc1	36441060	MNFPUMICHDWRBF-UHFFFAOYSA-N	470.580	2.777	30	40	JFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1	223430269	QSDIIBKFAKOPMR-UHFFFAOYSA-N	457.537	2.815	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408804758	HHLZTOJDWAJGAU-FBHQFGEZSA-N	477.517	2.840	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)NC1=S	408902374	NGULPYMPFLJLRH-GZTJUZNOSA-N	452.488	2.785	30	40	JFEB	
CSC(=NS(=O)(=O)c1ccc(-n2c(=O)[nH]c3c(cnn3-c3ccccc3)c2=O)cc1)SC	4262793	PALBACYDMVAOGL-UHFFFAOYSA-N	487.588	2.635	30	40	JFEB	
C[C@@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N(CCC#N)c1ccccc1	24843367	XSQFVBXETCVKPN-OAHLLOKOSA-N	484.559	2.790	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101287001	NQPLJHOBYMONPI-AYWGPLOBSA-N	493.516	2.914	30	40	JFEB	
CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302558	YKHFQGARLMIDKF-XWFMMPOZSA-N	467.613	2.936	30	40	JFEB	
O=C(O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409350939	WLDCZCACVZYMKB-UHFFFAOYSA-N	497.099	2.973	30	40	JFEB	
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)CCCC(=O)O	4416783	JJBVOGSGZZMWRE-JTUCLMINSA-N	476.566	2.587	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	4761141	DKRLVVYTENGWHO-UQIDSAAFSA-N	456.539	2.555	30	40	JFEB	
CCOC(=O)C(C[C@H](c1ccc2c(c1)OCO2)[C@@H](C(=O)N(C(C)C)C(C)C)[N+](=O)[O-])C(=O)OCC	4983999	NVVNNWFTBQXQCE-UTKZUKDTSA-N	494.541	2.922	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCN(Cc2ccccc2)CC1	12421116	DSIDUDPVCRKTLO-UHFFFAOYSA-N	493.589	2.556	30	40	JFEB	
C#Cc1cccc(N(CC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)Cc2cccs2)c1	72242419	AMKXSJDTWFKVJG-UHFFFAOYSA-N	471.590	2.762	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@]12C(=O)N(C)c1ccccc12	9557212	BODHONCBGHRVSK-PVPMGCCUSA-N	462.502	2.755	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)n(-c2cccc(F)c2)c1C	14813414	DSYKCTDJIFKNMS-UHFFFAOYSA-N	487.543	2.542	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc(OCC#N)cc6)[C@@H]45)[C@H]3C2=O)cc1	103023557	CYYRCAGFNPTTNN-IEGVJNCJSA-N	485.496	2.940	30	40	JFEB	
COC(=O)[C@H]1C[C@H](O)CN1C(=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	118934120	RKYPLHATGRPXGA-XWMBCXQXSA-N	488.625	2.818	30	40	JFEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C([n+]3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1	3216778	PIDJAGFXZMRQAM-UHFFFAOYSA-O	476.534	2.776	30	40	JFEB	
C=CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1	3426136	ZGYWOGQWKTZQRC-UHFFFAOYSA-N	471.608	2.887	30	40	JFEB	
CCN(CC)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(O)c1	9138525	KWWXMEKBGXAMGM-PXLXIMEGSA-N	477.543	2.614	30	40	JFEB	
C=C(C)CN(CC)C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	9466592	VFDIQTZMLSEILT-UHFFFAOYSA-N	466.629	2.594	30	40	JFEB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C#N)c(C)c1C	12609196	LZHGQEUZFUQADD-UHFFFAOYSA-N	458.609	2.645	30	40	JFEB	
C[C@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1sc2c(c1C#N)CCCCC2	13000316	LSLLXEMBFVZHSU-ZDUSSCGKSA-N	460.556	2.869	30	40	JFEB	
Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=N)N/N=C/c1c(C)nn(-c2ccccc2)c1O	16249368	CCLBTOOFIQUVPK-BKHCZYBLSA-N	457.498	2.568	30	40	JFEB	
C=CCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc21	101113056	BYXCADDJYGOWDH-UHFFFAOYSA-N	473.533	2.613	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	102857514	IWZBWSXWOJSBIV-BUANBSPESA-N	460.534	2.787	30	40	JFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(Br)c([N+](=O)[O-])c2)cc1	408721066	JNUZIPGRDPTILR-UKWGHVSLSA-N	484.274	2.721	30	40	JFEB	
O=[N+]([O-])c1cc(I)c(O)c(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c1	17176735	NYEIMKJWTQNQBX-APSNUPSMSA-N	481.655	2.871	30	40	JFEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1CC(=O)[C@@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@@H]1C[C@H]3OC(C)=O	100393139	BDTDXIPXZDVGOC-VXHPOXPLSA-N	474.550	2.960	30	40	JFEB	biogenic,in-vitro
O=[N+]([O-])c1cc(Br)cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)c1O	408721540	SHFRLOWLUDJONK-SCDVKCJHSA-N	489.221	2.562	30	40	JFEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	14898257	FNCPTUSPMXDLGQ-UHFFFAOYSA-N	457.460	2.519	30	40	JFEB	
COc1cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc(OC)c1OC	15952038	GLATYXOWIBGSTD-MWOCDOMPSA-N	462.549	2.628	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	20392273	AIAMXUHFBRKOTP-XMMPIXPASA-N	494.544	2.876	30	40	JFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639565	FTMPUZRQXHHKHC-BLCHQYFCSA-N	464.350	2.693	30	40	JFEB	
C=C(C)Cn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952577	BKIJLYBAFFXDBV-UHFFFAOYSA-N	463.369	2.628	30	40	JFEB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	1081804361	KFPFFDLIYFQCKZ-SDLDRHLBSA-N	483.473	2.573	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OC	9373713	JGGDEBLOWSSJBJ-ZHHPLPSFSA-N	482.533	2.848	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	9411185	KLGMMDCHULSORK-NRFANRHFSA-N	480.498	2.831	30	40	JFEB	
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1[N+](=O)[O-]	14866430	DVZDJKWJEGOVNS-UHFFFAOYSA-N	494.551	2.501	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1	101288179	JESYZAVGWKODDD-MOBKVPTQSA-N	452.507	2.988	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302881	YNANAQQKNIRQAE-MMSQSHMJSA-N	474.604	2.586	30	40	JFEB	
COc1ccc(-c2c(C#N)c(=O)n3nc(N4CCOCC4)n(-c4ccccc4)c3c2C#N)cc1	3243438	VTIRKIMHQFBKOZ-UHFFFAOYSA-N	452.474	2.741	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503800	JOHHBXOZHZEYPR-IFLRXUOCSA-N	488.031	2.852	30	40	JFEB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	3380614	MBKAKUQEZISTKM-NWGMWSOJSA-N	467.547	2.537	30	40	JFEB	
CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	9508457	IBCHWHSMFNVYKV-UHFFFAOYSA-N	457.552	2.649	30	40	JFEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	13770809	QLPRZURKOXCRHD-XYRMDKOISA-N	482.521	2.627	30	40	JFEB	
C=CCN1C(=O)N=C(O)[C@](CNCCc2ccc(OC)c(OC)c2)(Cc2ccc3c(c2)OCO3)C1=O	20289680	WOFSVRXIOQBNGX-AREMUKBSSA-N	495.532	2.898	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN2CCOCC2)c1	20309863	AOXJBPJPVOFTJU-QHCPKHFHSA-N	466.534	2.928	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309276	YWZJKDBWBVCEFN-LCQAGCGISA-N	490.603	2.947	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	102864279	UIHDCDHSZNDZJT-PGVNHDJNSA-N	463.494	2.924	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O	3294673	BICHBVJILGDAEU-UHFFFAOYSA-N	472.592	2.876	30	40	JFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1CCCN1CCOCC1	9403685	WIJWAVNNJQGNOX-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCCCC2	13030218	NMILBVPCNLUUIJ-UHFFFAOYSA-N	458.609	2.834	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccs1	20103131	QCJAVZZVRUKSCL-LJQANCHMSA-N	457.508	2.957	30	40	JFEB	
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N[C@H]1CCCc2ccccc21	36092919	AHVXCOYZZSQYCX-HBMCJLEFSA-N	455.605	2.912	30	40	JFEB	
C=C(C)Cn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952574	DDLQWLYSPKWHNL-UHFFFAOYSA-N	463.369	2.628	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1	224370130	SUEKFPPVLBODOD-NSHDSACASA-N	458.587	2.627	30	40	JFEB	
Cc1nnc(N/N=C\c2cc([N+](=O)[O-])c(N3CCCC[C@@H]3C)cc2N2CCCC[C@@H]2C)n1N	408976108	PLZBSSNJZURMDI-ROQARDBDSA-N	455.567	3.412	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	2489190	DBSLNBHHSMKJGE-NDEPHWFRSA-N	489.572	2.816	30	40	JFEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)n(Cc2ccco2)c1C	9712116	OHAJXUPCQTWOTA-UHFFFAOYSA-N	459.462	2.660	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219505	RGOYGAIOYLLVFJ-QHCPKHFHSA-N	460.534	2.862	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1	20309766	RALOYTJAHCLDAA-HXUWFJFHSA-N	455.467	2.839	30	40	JFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973148	MBUVPTUCGXRVFP-NXHAUGRDSA-N	453.567	2.794	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1C	102541886	WODCGEPDVKXTMR-AYWGPLOBSA-N	496.560	2.775	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1	102879562	TWXWEDNGPYNDLN-LFVOPCPISA-N	478.954	2.658	30	40	JFEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	6488738	VPYOWABNKGYNIK-GOOXQAOHSA-N	488.565	2.819	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1	13722760	JSMJMYOQGMWZNB-NRFANRHFSA-N	456.543	2.584	30	40	JFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F	24147242	VQSZSPNZEVXPLK-HHHXNRCGSA-N	493.535	2.565	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303668	CNKIERHQWVSDPC-REDRLGJASA-N	451.353	2.850	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c1	102859632	RKOJZNGEXCJTTI-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408742280	QMQQZYHGODSFCO-OZOTYFBYSA-N	462.831	2.618	30	40	JFEB	
CCOC(=O)COc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409402017	CRQFUFPMLVXLET-OGCKGYDTSA-N	477.311	2.541	30	40	JFEB	
N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1	8296221	DIBQQLHNLQPZBJ-FNAHDJPLSA-N	460.469	2.923	30	40	JFEB	biogenic,in-vitro
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	9293170	KLOXHDGYLYLAHP-HTEIRJRZSA-N	451.353	2.850	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(OCC)c(OCC)c3)cc2C1=O	9986010	XNPBNKFAQLFTDU-UHFFFAOYSA-N	480.517	2.782	30	40	JFEB	
COc1cc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc(OC)c1OC	11907201	GLATYXOWIBGSTD-UYMKOXQTSA-N	462.549	2.628	30	40	JFEB	
N#Cc1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	12565964	CDOBNPZFXKAJGK-LPYMAVHISA-N	463.972	2.553	30	40	JFEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12591061	ZBMVLQGOUUJSJZ-UHFFFAOYSA-N	498.344	2.681	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1F	102801147	HQNXRIYXGHGYHN-NHFXJNLRSA-N	476.526	2.534	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(C)c1	408942623	DWKICQGETFRPAD-LUHBCCLNSA-N	482.537	2.516	30	40	JFEB	
Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c(C)c1[N+](=O)[O-]	2733172	IEXSSWLYEXWNIP-IFRROFPPSA-N	486.474	2.686	30	40	JFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	8667104	COIOSSMKSSHSIV-FQEVSTJZSA-N	466.563	2.923	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCCN1CCOCC1	12421298	VEBXPJAAWVNZET-UHFFFAOYSA-N	493.589	2.704	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1	13120987	KUJZIDNJNHZIFI-UHFFFAOYSA-N	496.589	2.935	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1C	17194854	KMSIIKVIJWKPRV-QFIPXVFZSA-N	452.507	2.620	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	19727614	PTGJRCWJYMIUCT-ONTRVFCTSA-N	457.523	2.975	30	40	JFEB	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)Cc4ccccc4)CC3)C(=O)C2)cc1	100781931	PHCZEJHBXIXORS-UHFFFAOYSA-N	459.590	2.871	30	40	JFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313700	UCHVAZXQNTWNDG-XXDZYSKCSA-N	476.576	2.557	30	40	JFEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	3173129	AZPAPBIFEJULED-BBMOIHPLSA-N	484.541	2.676	30	40	JFEB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	3432029	NIRJFBXWESODKG-UHFFFAOYSA-N	468.535	2.562	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)c1	11913838	GYZULWFSAKSPFS-MGPUTAFESA-N	459.495	2.990	30	40	JFEB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)Nc1cccc(C#N)c1	12803959	WZBXAVDKJIREJU-OAHLLOKOSA-N	459.499	2.668	30	40	JFEB	
Cc1c(NS(=O)(=O)c2ccc(N(C)C[C@@H](C)C#N)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	32927049	ZLTJAJLELYXEGV-HNNXBMFYSA-N	484.538	2.789	30	40	JFEB	
COc1cc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc(Br)c1O	51367101	OXRWZIYVRPQLCN-AWEZNQCLSA-N	482.290	2.715	30	40	JFEB	
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12	100910822	XQLGFDHONDELJD-BXWFABGCSA-N	499.306	2.967	30	40	JFEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	408552713	UVEWAKUXCPTCIV-LFIBNONCSA-N	496.326	2.962	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	8892557	LDAJJLBPGZNJND-OAQYLSRUSA-N	485.537	2.575	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102860028	GGDQLAKRLJCMQP-WOOAAIBNSA-N	457.508	2.800	30	40	JFEB	
CCCCCCCCCn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	8434959	LLVQECDPEDPQIU-UHFFFAOYSA-N	451.531	2.942	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1F	13685379	GUFJXPHYDJJGJA-OAQYLSRUSA-N	455.486	2.530	30	40	JFEB	
C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15549331	AIOAFVUNXBAVQN-OAHLLOKOSA-N	459.528	2.697	30	40	JFEB	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)c1	16386330	WMFALQMMXHUNHD-BUVRLJJBSA-N	463.498	2.713	30	40	JFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)n1	102747153	MTTHNNIOCQGJJG-NHFXJNLRSA-N	456.930	2.501	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1C	102876015	SPUGKTIHOVMTEC-HFEWCJDKSA-N	481.549	2.562	30	40	JFEB	
N#Cc1c2c(c(-c3cccs3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	5540361	SIMXXVPFGGJRMS-OWBSIYFLSA-N	482.583	2.556	30	40	JFEB	
C=CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C[C@](O)(c3ccccc3)[C@@H]2C(=O)OC)cc1OC	5541915	FKUGPXAADQCKAD-ONJIFJTESA-N	468.502	2.783	30	40	JFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	8892845	RIIXMYCHLRSCRO-IBGZPJMESA-N	486.550	2.969	30	40	JFEB	
Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9670396	YQQSQIFAKWDQBN-CMDGGOBGSA-N	476.002	2.919	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1C	17194602	LCAGOOOXYJFEAV-HSZRJFAPSA-N	482.533	2.628	30	40	JFEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	35465875	ARHZXCIVYQVVOK-RFMSQVAGSA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3ccccn23)C(=O)C(=O)N1CCCN1CCOCC1	102532041	DZAJVTZIOGQTPO-ZZIWUOEGSA-N	490.560	2.795	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)c1	102748737	NGISWSCUEBKTQR-JBCNATCCSA-N	458.486	2.835	30	40	JFEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1	409353958	VKYMHABBUNAAQB-UHFFFAOYSA-N	459.418	2.910	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC	13941939	UXVWAKIOOLYPNL-ZROIWOOFSA-N	470.288	2.808	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccs3)ccc2O1	24146868	YJOJAVSMIGDXDQ-YCRPNKLZSA-N	454.548	2.982	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	51353933	GHAOPEFWAWKIKB-NWVWQQAFSA-N	480.615	2.776	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1	102531583	FJHFOEAZHIAPKV-NHFXJNLRSA-N	487.578	2.531	30	40	JFEB	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C	8952643	XVGNCXGTKQLGAI-SRMGHZGKSA-N	458.463	2.815	30	40	JFEB	in-vitro
O=C(/C=N/OCC(=O)Nc1cccc(I)c1)Nc1ccc2c(c1)OCO2	9453001	RQMSBLJCQVCANU-UFWORHAWSA-N	467.219	2.600	30	40	JFEB	
C=CCN(CC(=O)NN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)Cc1ccc(Cl)s1	12796560	HTEQYXSFCOLZFX-OAQYLSRUSA-N	462.959	2.897	30	40	JFEB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	16154840	MRCNGDZDLBSBMS-UHFFFAOYSA-N	479.580	2.915	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32634654	GZOASRXRYVKAAV-BXXOHGBZSA-N	493.529	2.832	30	40	JFEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59485805	XTKJCJCPPRSNNR-JTZMCUMBSA-N	462.587	2.635	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309266	IGIMOKJMONIXJS-MVYQIASVSA-N	460.577	2.938	30	40	JFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315470	BDAMGRQRYNZXAH-YGPMHPCDSA-N	450.532	2.847	30	40	JFEB	
N#Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408533186	JNQANSFRADIDRC-OAHLLOKOSA-N	458.215	2.764	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc([N+](=O)[O-])o2)c1	2658399	QLYGHEMMGWOESW-WOJGMQOQSA-N	450.502	2.648	30	40	JFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	8858279	KIELBFCFPQBKLG-JOCHJYFZSA-N	481.505	2.904	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9008405	LDQAWJUCKJEDDL-HOGKFDNTSA-N	470.522	2.831	30	40	JFEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(OC(F)F)cc2)c(S(=O)(=O)N2CCOCC2)c1	9140309	PXHKULXZWTXBJJ-CIAFOILYSA-N	456.427	2.663	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	17179973	KZPDMTSVVBFDRM-XMMPIXPASA-N	496.560	2.931	30	40	JFEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)nc(-c2ccco2)c2c1CCC2	20647181	ZQQKNBGIGAOTFY-UHFFFAOYSA-N	469.545	2.709	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1F	102751944	DVVVPLQUIKJTHM-MRJHHRETSA-N	458.461	2.727	30	40	JFEB	
CCOC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409357311	PUWZEWVFGBKQFB-UHFFFAOYSA-N	476.283	2.697	30	40	JFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	8858280	KIELBFCFPQBKLG-QFIPXVFZSA-N	481.505	2.904	30	40	JFEB	
CCN/C(=N\Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	12411854	BUEHPYQPARQBJN-IBGZPJMESA-N	469.519	2.733	30	40	JFEB	
Cc1ccc(N2/C(=N/C(=O)[C@H](C)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13627091	UFDWDPUQKYGNAJ-IBRIXJTKSA-N	453.586	2.510	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	102368878	LOSIOBKCFMNBQI-AYWGPLOBSA-N	466.534	2.933	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	104245629	RYZWSJQXZKJTQR-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	4766284	JQVJNXWRJGKHCQ-VQUVXCFPSA-N	495.528	2.904	30	40	JFEB	
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccc(Br)cc12	8767545	KEZARHOVHNVLDW-NRFANRHFSA-N	477.311	2.794	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC	13606928	OCXMIXIUTPMHSZ-PNLCSIRQSA-N	464.540	2.754	30	40	JFEB	
C=CCN1C(=O)[C@]2(N[C@@H](CCSC)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	17167271	SCJDKZKCFMQTQE-IFXCNKOCSA-N	461.587	2.941	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1C	25952931	IXOXHBKDPXTXLI-UHFFFAOYSA-N	451.483	2.933	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634215	XPQZJCRCHFAGOV-MYKXQOSBSA-N	474.004	2.856	30	40	JFEB	
O=C1[C@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@H]2C(=O)N1O	104085365	HKYAEOQMEFVNMJ-OBFIDYOFSA-N	453.920	2.836	30	40	JFEB	
O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	10021522	OXQGUIZAZNKKKS-UHFFFAOYSA-N	497.371	2.661	30	40	JFEB	
CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CC1=O	13038580	OIGUZMPXZLWTCO-MRXNPFEDSA-N	470.551	2.548	30	40	JFEB	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN([C@H]4OC(=O)c5ccccc54)CC3)C(=O)C2)cc1	100873811	FSRMDEMJWBXXNM-YQAGWJQESA-N	473.573	2.971	30	40	JFEB	
CCOC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409408464	XVRYVALYKNBFAX-DSIZOQBWSA-N	477.311	2.541	30	40	JFEB	
C[C@@H](/C=C/[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@]41O	1772591165	KCWMAERAWOWNNR-FMCSFCFHSA-N	486.605	2.698	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9160475	JTMPKPFSGAYEAF-CBZJRKILSA-N	490.512	2.736	30	40	JFEB	
COc1cccc(CNC(=O)c2ccc(Cl)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1	9591271	REMPNOZICWEXNH-ROUUACIJSA-N	465.984	2.768	30	40	JFEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1	19077823	KOVFMZCGSYPMMD-UHFFFAOYSA-N	465.582	2.743	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1	20081947	DZIAKHDAFJQIPC-QFIPXVFZSA-N	452.507	2.701	30	40	JFEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192936	OWOFBPNPOURGRM-HHHXNRCGSA-N	475.545	2.508	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316022	PXAOIHJGJKXLJY-APPTVTTBSA-N	481.777	2.569	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	102863623	USBZSJABXZNCOF-HFEWCJDKSA-N	499.564	2.809	30	40	JFEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21	103721095	BROCXCNDCJCHTF-FXBPSFAMSA-N	458.542	2.985	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	104233028	JEZPRTNRXGRIOT-ZHHPLPSFSA-N	466.534	2.766	30	40	JFEB	
COc1ccc(Cl)cc1Nc1nc2nonc2nc1N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	408974170	WGOAXOQSCOLBAM-QPSGOUHRSA-N	484.816	3.501	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC	13606925	OCXMIXIUTPMHSZ-SEABKWOMSA-N	464.540	2.754	30	40	JFEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(CC)c2ccccc21	33907845	WAIFOFFJXRNIPQ-AIMKKSDKSA-N	477.611	2.978	30	40	JFEB	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	153259370	XAEUKOBJPRGERY-NQZNOZDISA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1	2678686	FFJGATZMESQZLW-LYPXWFNGSA-N	467.528	2.934	30	40	JFEB	
C=CCNC(=O)CN1CCN(Cn2nc(-c3ccncc3)n(-c3ccccc3C)c2=S)CC1	22924465	RCBUCVXWDPXUFU-UHFFFAOYSA-N	463.611	2.651	30	40	JFEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC	33912922	JZTGFEORAWVETB-RGVLZGJSSA-N	481.530	2.965	30	40	JFEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC	59522981	HYUAPNRTTDEMBD-NSMLUJKXSA-N	478.527	2.856	30	40	JFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222963201	JBFDOWHNTHWSKY-IBGZPJMESA-N	499.633	2.788	30	40	JFEB	
COC(=O)[C@@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409406003	PPTPZQJNXNIUCQ-JNTCMIMUSA-N	477.311	2.539	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(O)c1	4762652	AKYMVJSQYVFXRS-YFZFPPMRSA-N	457.523	2.973	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	8835985	LDAJJLBPGZNJND-NRFANRHFSA-N	485.537	2.575	30	40	JFEB	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(=O)NC1=S	9260169	SNCKXFZFJUCIEF-AQTBWJFISA-N	465.531	2.834	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	9454753	KUZUEOQXCRPCHT-YSURURNPSA-N	458.309	2.630	30	40	JFEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1	13002982	FPJHVJVGIVQWGE-BCHFMIIMSA-N	466.534	2.956	30	40	JFEB	
COC(=O)/C(=N/NC(C)(C)C)[C@H](C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O	17214730	KFDJXIPHCKWCHN-SFBGNGGXSA-N	491.548	2.748	30	40	JFEB	
CCCCc1nc(N2CCN(C(=O)C(=O)N[C@H](C)CC)CC2)c(C#N)c2c1COC(C)(C)C2	95472669	COYYJTSJNUKYPC-QGZVFWFLSA-N	455.603	2.710	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8438536	YJFKSLZJZKEHKW-QHCPKHFHSA-N	482.533	2.710	30	40	JFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)c1ccc2c(c1)OCO2	9423698	GHIZILWWAFKSSQ-DDYGBLNBSA-N	450.925	2.984	30	40	JFEB	
CCOC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409401571	BJGWUJRYQWMCEF-KODHJQJWSA-N	491.338	2.931	30	40	JFEB	
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccccc2Cl)c(=O)n1-c1ccccc1	2232565	GTXUQSNZIJPVEG-HLJPWFHZSA-N	461.930	2.965	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)cc1	20309145	KATJJXYFCGMLET-IBGZPJMESA-N	458.898	2.972	30	40	JFEB	
C=CCn1c(S)nc2cc(C(=O)N(CC(N)=O)Cc3ccc(Br)cc3)ccc2c1=O	40152992	CSGOODGVUZWJIX-UHFFFAOYSA-N	487.379	2.761	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100918769	KXJNVASTHYNKNF-MLSMKVKPSA-N	459.549	2.899	30	40	JFEB	
C/C(=N\OCC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1)c1ccc2c(c1)OCO2	9398927	YQYPTBJCYCWUQG-NCELDCMTSA-N	487.578	2.614	30	40	JFEB	
O=C(O)CCNC(=O)C[C@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	12080352	KGSPRMMHUDJCSY-YBNTXHARSA-N	463.519	2.737	30	40	JFEB	
COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1S(=O)(=O)N1CCCC1	13691491	HBOFJJLMXSWYPW-UHFFFAOYSA-N	456.528	2.705	30	40	JFEB	
COC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C	14274428	FRSIXOFNLHRCJH-UHFFFAOYSA-N	489.535	2.586	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102482382	NQXSSNYHTLQBPE-YDJIHCHBSA-N	471.579	2.913	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)OC(C)C	409401050	ABGIWYVJERTEGP-KODHJQJWSA-N	491.338	2.929	30	40	JFEB	
CC1=C/C(=C(/c2ccccc2)c2cc(C)c(O)c(CNCC(=O)O)c2)C=C(CNCC(=O)O)C1=O	5567285	MKZVCUQQCIHRTB-LKUDQCMESA-N	476.529	2.806	30	40	JFEB	
Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	26071072	KDHMHLVNFBTNOZ-UHFFFAOYSA-N	484.559	2.920	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1OC	101312164	UYJURWCZAPVBBT-XXDZYSKCSA-N	460.577	2.856	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1	102545000	ZTZUAEVEQXGTNU-JBCNATCCSA-N	464.499	2.969	30	40	JFEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408564699	DTLVSSCUHORLGS-PRPYNDMISA-N	486.322	2.992	30	40	JFEB	
COc1ccc(Nc2nc(Nc3ccccc3C(N)=O)ncc2C#N)cc1N1CCN(C)CC1	1542052999	HTGOCXUQODJVHW-UHFFFAOYSA-N	458.526	2.695	30	40	JFEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)NCCc3ccccc3)n(-c3ccccc3)c2=O)c1	2367941	YXNKAQUFASGLCZ-MQTOUWGYSA-N	481.577	2.770	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	4039422	HBQXMGFHKINTKH-NRFANRHFSA-N	485.537	2.575	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1cccc(F)c1	18236546	HDYMEBVDZJBZMH-QFIPXVFZSA-N	481.553	2.737	30	40	JFEB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(C#N)cc3)CC2)c1C	67338136	PSAHJNMSJRBKOS-UHFFFAOYSA-N	478.578	2.672	30	40	JFEB	
COCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102477195	IYKPAPJLWBLGLJ-MEFGMAGPSA-N	472.461	2.515	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102540442	AQBNEYLMTVFYSQ-NHFXJNLRSA-N	499.589	2.691	30	40	JFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c(C)n1	102746238	WPVKCRKXTZYLDC-NHFXJNLRSA-N	456.930	2.501	30	40	JFEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O	409348992	QHMDINGPFIMSCF-SNVBAGLBSA-N	462.256	2.607	30	40	JFEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N(CCC#N)c1ccccc1	9594758	XPWNRGCZNLBWPY-GFOMBABLSA-N	490.969	2.708	30	40	JFEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	9860378	MAWHUJAZHRSJMD-VQTJNVASSA-N	491.038	2.792	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	106022133	NIYRPKBLFMQILG-MQNAVGNWSA-N	468.579	2.907	30	40	JFEB	
O=C1CCN(C(=O)C#CC2CC2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1	1616032407	NRAMOCNZWOFIKS-UHFFFAOYSA-N	461.900	2.789	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	15952772	HGGGZLZVLVAKKF-IEBWSBKVSA-N	489.933	2.892	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639540	NHRGZGSXVBUXNX-SQMCUVOGSA-N	474.004	2.856	30	40	JFEB	
N/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(CN2CCCCC2)c1	62587397	UJMSXYIUSGWEMY-UHFFFAOYSA-N	499.637	2.733	30	40	JFEB	
COc1ccc(Nc2nc(N/N=C/c3ccccc3[N+](=O)[O-])nc(N3CCOCC3)n2)cc1	8872901	BKEKMMJIIDHJEB-HYARGMPZSA-N	450.459	2.815	30	40	JFEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12	9695171	GDCVSAGXUCEWSJ-AREMUKBSSA-N	482.533	2.631	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)ccc1Cl	15978413	JUUHQBGLIBCHHJ-UHFFFAOYSA-N	494.913	2.946	30	40	JFEB	
O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@H](CC(=O)c2ccc(Br)cc2)S1	16737625	LPIFHUSRQVVDIR-HNNXBMFYSA-N	457.309	2.966	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c(C)c1	17123943	ZUKWZNKMDBECEQ-QHCPKHFHSA-N	496.560	2.931	30	40	JFEB	
CCCOc1c(Br)cc(/C=N/NC(=S)NCCCN2CCOCC2)cc1OC	21274223	WMPPCONZFZJMQE-HYARGMPZSA-N	473.437	2.767	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192908	ZZRDVHCCGZGBND-MHZLTWQESA-N	493.535	2.565	30	40	JFEB	
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	36026040	JENHHHDJVFEKLQ-UFFVCSGVSA-N	464.398	2.993	30	40	JFEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	102170287	XTSQLCQFSAQREF-AYWGPLOBSA-N	465.550	2.870	30	40	JFEB	
N#Cc1nc2c(-c3nc4ccc(Br)cc4c(=O)[nH]3)c(N)n(C[C@@H]3CCCO3)c2nc1C#N	1806033	BKQVJBCLXSWWPU-NSHDSACASA-N	491.309	2.602	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219331	WWKOLJKWMOYKGY-JOCHJYFZSA-N	452.507	2.996	30	40	JFEB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCSCc2ccccc2C#N)CC1	12786481	ZVNMMNDCPZBFBP-UHFFFAOYSA-N	462.597	2.613	30	40	JFEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	100446523	YYTROTUGIQISDG-KZVIGXRYSA-N	466.509	2.903	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	100447368	AUAYQRRFYBHSGG-ASBZNUFUSA-N	466.563	2.767	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	100937893	QSSVANJFJPZITM-ZXKZCITISA-N	450.460	2.562	30	40	JFEB	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1	102068072	ULWFSDNIIPOGME-AMAFCZHPSA-N	472.523	2.645	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)c1	102746366	RCQDMNBXOZPZCU-MRJHHRETSA-N	458.486	2.835	30	40	JFEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(I)c3)C2=O)c1	408537539	WBRPLCZTAIADEN-HNNXBMFYSA-N	463.231	2.901	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(OC)c1OCC(=O)O	408846217	IXGHPKQKYKICPK-WOJGMQOQSA-N	450.447	2.862	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409339841	LNRNMLWIUBEYLB-UHFFFAOYSA-N	451.508	2.823	30	40	JFEB	
COC1CCN(C(=O)c2csc(Nc3cc(C)nc([C@H]4CCCN(CC#N)C4)n3)n2)CC1	585293364	FNRWZPLCUKRDMS-INIZCTEOSA-N	455.588	2.939	30	40	JFEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2C#N)CC1	9690828	RKSLTRKUNWFMAY-UHFFFAOYSA-N	450.520	2.977	30	40	JFEB	
CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12768347	JIBOGHZMFMAGFB-UHFFFAOYSA-N	453.520	2.988	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	15837041	MGDUIWMFACWUAS-AVRWGWEMSA-N	491.588	2.987	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20025022	ZNDZZWOJYRFGKA-QFIPXVFZSA-N	485.606	2.775	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20025025	ZNDZZWOJYRFGKA-JOCHJYFZSA-N	485.606	2.775	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20218897	VZNSPWYRQDREDG-YQTDCCHMSA-N	468.506	2.607	30	40	JFEB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	23230870	JOUTUBGVQCNJSV-UHFFFAOYSA-N	489.912	2.587	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	35877310	MHDCRPPPCYERIO-SIJSFFJVSA-N	473.522	2.889	30	40	JFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	102587894	LCIABYSFVABTPA-HOGKFDNTSA-N	451.523	2.507	30	40	JFEB	
C=C1[C@@H]2CC[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@](O)(OC5)[C@@]3([C@@H]1OC(C)=O)[C@@H]2OC(C)=O	141172967	VOVXHSYTZHSKDD-DYHZLNTQSA-N	476.566	2.909	30	40	JFEB	biogenic,in-vitro
COC1CCN(C(=O)c2csc(Nc3cc(C4CCN(CC#N)CC4)nc(C)n3)n2)CC1	585293169	CYTGRGQOAMVZGF-UHFFFAOYSA-N	455.588	2.939	30	40	JFEB	
COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	4328367	NFRMUTNZJDQGFW-FQEVSTJZSA-N	457.534	2.985	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	9328501	VKHPVIYZKUKAFW-SBXHHDGASA-N	494.544	2.720	30	40	JFEB	
C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C	31160259	NETXGRNQKFELFY-RXDLIWCKSA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1	100428832	FGCRYBUTYRBYGV-UHFFFAOYSA-N	485.625	2.917	30	40	JFEB	
CC(NCCN1CCN(C(C)=C2C(=O)c3ccccc3C2=O)CC1)=C1C(=O)CC(C)(C)CC1=O	101392057	JCADKBNMQROALD-UHFFFAOYSA-N	463.578	2.779	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102860596	ZLKQTTMEYPEILV-OBVHCKHUSA-N	497.548	2.578	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c(C)c1	102882727	GGPIEZAUIZWJPT-AYWGPLOBSA-N	496.560	2.775	30	40	JFEB	
C=CCN1C(=O)/C(=C\c2cc(Br)cc(I)c2O)C(=O)NC1=S	408902579	KLAYWVURRBKQOB-UITAMQMPSA-N	493.120	2.572	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	4040062	UFQDSNKMNHZQSB-FQEVSTJZSA-N	485.537	2.575	30	40	JFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(Br)cc1	9138500	VNRYNVHXSRHBMC-XDHOZWIPSA-N	469.317	2.824	30	40	JFEB	
CCOC(=O)/C(Cc1cc(=O)n(C)c2ccccc12)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16953479	ZPDQJLCRKDQJJM-QJOMJCCJSA-N	453.411	2.929	30	40	JFEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)nc1C	26301063	ZFFQIAPKDCUPAU-GFCCVEGCSA-N	456.553	2.937	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1C	102880123	JODBGTVJFKZPRR-MOBKVPTQSA-N	451.523	2.543	30	40	JFEB	
N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1	3302030	YWIIQRMXBTXIDU-UHFFFAOYSA-N	455.536	2.965	30	40	JFEB	
COc1cc(OC)c(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(OC)c1	9402911	NEJUVWBNDOTKIM-FYJGNVAPSA-N	464.500	2.851	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccccc1OC	9442487	IKRFYJLGAXJQON-UHFFFAOYSA-N	459.553	2.518	30	40	JFEB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1	9715753	YRFFFTBNEMMFOX-QFIPXVFZSA-N	459.524	2.707	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	18227831	YODOXJMNQVDZJD-MAVBTGMRSA-N	491.591	2.749	30	40	JFEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	100446530	YYTROTUGIQISDG-LEQIOXTRSA-N	466.509	2.903	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102648035	AVLILEZRXWCJFP-IYGWJSLMSA-N	478.545	2.773	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1	102883178	MTQZOQLVZSRAHW-JBCNATCCSA-N	469.469	2.878	30	40	JFEB	
C=CCOc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1OC	408726323	LLTMUAOMCKFGFE-KOEQRZSOSA-N	461.526	2.893	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	2704355	ISQSNBWANFWCAH-RNHBDSLOSA-N	476.554	2.982	30	40	JFEB	
N#CC1(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)CCCC1	9217822	DUQIZDFUZHYQEM-UHFFFAOYSA-N	475.596	2.956	30	40	JFEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	9493206	XVMNAVIXJQVPLU-UHFFFAOYSA-N	459.480	2.753	30	40	JFEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12880377	XTKJCJCPPRSNNR-XQIFPERBSA-N	462.587	2.635	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	18190418	MPXOCEKXZSAXJZ-NRFANRHFSA-N	469.538	2.957	30	40	JFEB	
C=CCN(CC=C)[C@@H](CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)C(C)C	23074874	DDXBISAKAPOUJA-FQEVSTJZSA-N	452.577	2.726	30	40	JFEB	
C=C(C)COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(COC)cc(=O)c2O)cc1OC	96222413	QTWOIVXKDXKZGK-LJQANCHMSA-N	473.522	2.836	30	40	JFEB	biogenic
C[C@H](Nc1cc(N2CCN(/C(=N\O)c3nonc3N)CC2)ccc1[N+](=O)[O-])c1ccccc1	100134338	JCZPNTFURVMDCW-CQEAMPFXSA-N	452.475	2.691	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1C	8892637	VTGOLASZETUUAD-HXUWFJFHSA-N	463.494	2.678	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)CN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1	9373263	BWMJUBYJXAMVNK-HYARGMPZSA-N	473.511	2.709	30	40	JFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	12416537	JPXSXXODEBZYSQ-NLZIUFDSSA-N	460.603	2.956	30	40	JFEB	
C=CCNc1nnc(SCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)s1	21761339	BLLTZVKEXVGGGV-UHFFFAOYSA-N	479.653	2.992	30	40	JFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507832	QRGFNBMWIOIBNL-ZBMNEDONSA-N	458.561	2.563	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)cc2)cc1	32508322	DUTUGOXBEHPZHU-SFEJASTKSA-N	460.577	2.544	30	40	JFEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2)c1	33019779	XLBGRQGHWRKZLB-UHFFFAOYSA-N	467.469	2.659	30	40	JFEB	
N#Cc1ccc(NC(=O)[C@H]2CSCN2S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1	65565349	MJHNDUQRNRZIDU-QGZVFWFLSA-N	498.508	2.553	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100918773	DRYLCWJCXFSKRV-QCLNCQLRSA-N	459.549	2.899	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1	102706390	LSUAWZZJGAILAM-ANUZPMASSA-N	460.577	2.657	30	40	JFEB	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccccn1)n2Cc1ccccc1	9282525	AFSGXFCLYIZBNL-LQKURTRISA-N	465.517	2.834	30	40	JFEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1F	12602128	GGTQMLATVLEHQK-JOCHJYFZSA-N	481.553	2.737	30	40	JFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2C#N)C1	35500452	QFGHHBFEAJUJGF-INIZCTEOSA-N	458.609	2.690	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	43732514	RNJTWPAZJXFPGF-PUZWTLIVSA-N	480.615	2.776	30	40	JFEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102520028	QEEMZBZIZGDVEL-NXLSWJSLSA-N	496.560	2.862	30	40	JFEB	
O=C(OCC(Cl)(Cl)Cl)N1C2[C@@H]3O[C@@H]3C([C@H]3O[C@H]23)N1C(=O)OCC(Cl)(Cl)Cl	103997279	AZKBNBVMYXXEGR-XLXAMCFHSA-N	490.938	2.818	30	40	JFEB	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CCCc3nc4ccccc4s3)CC2)o1	32810053	AAHLBZIRBWAZOC-UHFFFAOYSA-N	453.524	2.679	30	40	JFEB	
COC1=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@H]1OC	35982580	NGYYJZPVJRGOGG-YCASGBEESA-N	468.550	2.653	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8837291	KBMVGNFMAXYZBO-MOBKVPTQSA-N	470.522	2.749	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)nnc12	12554684	MFLJYSUZTJHTOD-UHFFFAOYSA-N	476.562	2.728	30	40	JFEB	
O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)CS/C1=N\c1ccc(Br)cc1	16524337	BEMNNYDIKHNRGU-VZCXRCSSSA-N	458.293	2.835	30	40	JFEB	
COc1ccc(Oc2ccc(/C=N/NC(=S)NCCN3CCOCC3)cc2[N+](=O)[O-])cc1	25436181	RWUFYZPOYWCDMO-HZHRSRAPSA-N	459.528	2.526	30	40	JFEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(O)c(OC)c3)NC2=O)cc1	54061444	RMRDLKHWFDBKQR-BYWZACNXSA-N	470.507	2.528	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102652945	QCDIWFKITDXXJT-IXBTYZTBSA-N	464.518	2.780	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	102932776	MYSFWRVJZRNFEI-OBVHCKHUSA-N	466.563	2.848	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)c1	102933245	ZBSQKVQJHVZHKM-IAMBOQNYSA-N	478.549	2.952	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	8987958	APEMUQOQONXZRT-FQEVSTJZSA-N	484.509	2.856	30	40	JFEB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCO2	12903863	FERWHZPKRMTAAZ-INIZCTEOSA-N	455.536	2.608	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)n1	13731397	PJOMGVMCPYOQIG-FQEVSTJZSA-N	456.930	2.657	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	20190742	DFVGLWAXRFCSBG-HSZRJFAPSA-N	482.533	2.623	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1	32501568	CIXRFWAJSQJBAU-WHFQQUSYSA-N	462.568	2.717	30	40	JFEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1O	36478553	QDCKFUYTFCXWTA-OEAKJJBVSA-N	480.485	2.910	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	104243895	UXWVDTSMEKILPX-AYWGPLOBSA-N	484.524	2.987	30	40	JFEB	
C=CCN(c1ccc(C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1)S(C)(=O)=O	44883572	MCFDZJMRRQWWNT-UHFFFAOYSA-N	481.596	2.586	30	40	JFEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	102170294	XTSQLCQFSAQREF-ZHHPLPSFSA-N	465.550	2.870	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1OC	102507735	YYCCGWCMPMXIMR-HFEWCJDKSA-N	478.549	2.952	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccs1	408765867	BOZAKAFBDNHUGW-MTGKDYNDSA-N	465.556	2.762	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O	409364023	VYIXJHKIJKWXQU-NSHDSACASA-N	476.283	2.997	30	40	JFEB	
CC[C@@H](Sc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2758483	DLDDCGAZVYQHHN-GOSISDBHSA-N	499.574	2.886	30	40	JFEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	8826224	UWTFPMHGMNVHFZ-UHFFFAOYSA-N	468.466	2.544	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)CC1	8901493	GWVDUCFMYQRYIJ-HXUWFJFHSA-N	495.630	2.838	30	40	JFEB	
N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1	11433742	CBDMXPSAGOVBIB-UHFFFAOYSA-N	459.499	2.714	30	40	JFEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1	12532887	WNVSQHZZWMCVQN-SRZZPIQSSA-N	472.435	2.951	30	40	JFEB	
Cc1cc(Br)ccc1NC(=O)C/N=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C	12976487	GDZQBJJEISVVBH-MSGYXIIISA-N	467.389	2.988	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)n(C)c1	36712922	VGSOBQMYJWWNOD-KRWDZBQOSA-N	460.556	2.548	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1	102887475	KZHAGSJXNBGQMD-HOGKFDNTSA-N	484.574	2.929	30	40	JFEB	
C=CCNC(=O)COC(=O)c1ccc(OC)c(NC(=O)c2sc3nc(C)ccc3c2N)c1	215695404	CWBDYLZYBSZKAW-UHFFFAOYSA-N	454.508	2.907	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8904768	OOIUIENPWARWHM-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	102440050	VAIXBDMHXAZHTI-AYWGPLOBSA-N	496.560	2.856	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102727982	BRVBOTINVOPZDE-WOOAAIBNSA-N	458.536	2.519	30	40	JFEB	
Oc1ccc(I)cc1/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1	408733902	RKJIEARPWJISRL-NDENLUEZSA-N	479.326	2.828	30	40	JFEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575424671	VIWFMUQHYBOQPU-AWEZNQCLSA-N	487.235	2.966	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	3419344	URWIGYBFTNDEMM-UHFFFAOYSA-N	493.916	2.926	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	4010405	WNFVBWIXXSMFGS-SANMLTNESA-N	462.502	2.997	30	40	JFEB	
Cc1cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)ccc1Br	9240198	VLDBQVHFIDIEMQ-ORQRPPJRSA-N	475.386	2.614	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)n(Cc2ccccc2)c1C	9603284	KOFVXNDINXMBNQ-GOSISDBHSA-N	498.634	2.786	30	40	JFEB	
CCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1	9612746	JIJMZLKDXQFVKV-QGZVFWFLSA-N	458.561	2.902	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	20228081	XNHVWCQEUBHTRR-JOCHJYFZSA-N	452.507	2.996	30	40	JFEB	
CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(C#N)ccn2)CC1	24442337	MNOXNKLGSAPGSV-UHFFFAOYSA-N	451.346	2.625	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	35898276	ZJHLMHRYKWRQKJ-VQUVXCFPSA-N	487.549	2.897	30	40	JFEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(I)c3)C2=O)cc1	408537494	VRZMGQJSGTZRPR-HNNXBMFYSA-N	463.231	2.901	30	40	JFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c(OC)c1	12416558	UVOMCGOFZSQXSW-JGTYQCAFSA-N	477.586	2.907	30	40	JFEB	
O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@H]2C(=O)N1O	104085361	HKYAEOQMEFVNMJ-QPKNZXNGSA-N	453.920	2.836	30	40	JFEB	
CC(=O)C1=C(O)C(=O)N(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)[C@H]1c1ccccc1	12364042	WFMFHGCYWNDEIO-SZPZYZBQSA-N	460.486	2.956	30	40	JFEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccccc2Br)c1	13040981	VPQOVTANANMMSK-UHFFFAOYSA-N	458.359	2.721	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	19723275	VSJZTLKEAVEALE-ONTRVFCTSA-N	457.523	2.888	30	40	JFEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	214643080	OEFCTAADYHAGKS-LFIBNONCSA-N	497.367	2.918	30	40	JFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)OC(C)C	409408011	WLIFEZCXYWDJCI-KLDKWKSESA-N	452.507	2.895	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	2489150	XBRSHNLFKBXJIU-HHHXNRCGSA-N	493.535	2.647	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccncc1	9123739	ZYIXAQDJTCIYDT-QOJBNDRUSA-N	454.527	2.577	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC	13606931	OCXMIXIUTPMHSZ-YNHFWEPASA-N	464.540	2.754	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1	13810090	ROIOLVKKUCACKH-GOSISDBHSA-N	450.543	2.964	30	40	JFEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	13856382	ZZNUWCKDYGDSQI-LJQANCHMSA-N	457.552	2.800	30	40	JFEB	
Cc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C#N)cc1C(=O)Nc1ccccc1	17741798	DWNYIWFAAKFDKB-LJQANCHMSA-N	484.603	2.784	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(OC)c(OC)cc21	101035575	OQFDQOOTIXJLSW-VHXPQNKSSA-N	485.587	2.879	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316802	YUKNWTBUTJQVCX-PLUUEUBPSA-N	470.878	2.825	30	40	JFEB	
Cc1cc(C)n2nc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nc2n1	9284401	XUIATASWOGCYFP-UHFFFAOYSA-N	487.611	2.723	30	40	JFEB	
COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	13807175	RJVTZHXDQXBISN-PPEQAPDZSA-N	498.520	2.958	30	40	JFEB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(C#N)cc1	15676454	IQCZDRDEUGQGJB-FQEVSTJZSA-N	470.938	2.745	30	40	JFEB	biogenic,in-vitro
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1	49574891	HEFLYELCFPIDOJ-OAHLLOKOSA-N	451.599	2.845	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102648036	AVLILEZRXWCJFP-GOBYDPEUSA-N	478.545	2.773	30	40	JFEB	
N#Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408533176	JNQANSFRADIDRC-HNNXBMFYSA-N	458.215	2.764	30	40	JFEB	
COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	12620946	MQSPQBXAZBPEPS-UHFFFAOYSA-N	489.550	2.750	30	40	JFEB	
C=CCOc1ccc(-c2nc3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1	33168320	GCIGUQZBIMSAFG-CPNJWEJPSA-N	451.504	2.956	30	40	JFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	35388715	DBLZMVSNLDNBEL-OOSNJVJTSA-N	451.313	2.947	30	40	JFEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN([C@H]4OC(=O)c5ccccc54)CC3)C(=O)C2)cc1	100429849	ZQQMDYZQAUEONW-OHMHCFLMSA-N	489.572	2.671	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)cc1	102495889	WEPUMIZDVAJQHH-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	13727614	ZZOLVSCAWQNDQV-UHFFFAOYSA-N	481.578	2.794	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(O)c1	20309477	CVHPZAUMQMEEEN-QFIPXVFZSA-N	470.497	2.841	30	40	JFEB	
O=C(CCN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	22709405	BNCBKWVRARGDKY-HYARGMPZSA-N	473.511	2.812	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21	100910136	SUSKEPZMURYZNI-JBKGGCNYSA-N	499.614	2.884	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312709	SABSITNMEZBXFG-DGJSXLQFSA-N	464.540	2.687	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	106021532	YKNTWFKEWKURSK-MQNAVGNWSA-N	468.579	2.907	30	40	JFEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccco3)oc12	8827950	ZBEORSNJMUTLBF-FQEVSTJZSA-N	452.463	2.945	30	40	JFEB	
O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	12174461	GKTZQQMPLGMDJG-NMTMRBBOSA-N	462.580	2.520	30	40	JFEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)n1	23328139	SFEVTYZPQXECBN-CQSZACIVSA-N	453.553	2.518	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC	32111758	UXVWAKIOOLYPNL-NTEUORMPSA-N	470.288	2.808	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316030	BRSJHMVOYNCGMB-YMGJWICHSA-N	495.804	2.959	30	40	JFEB	
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102666338	VWDCULSUQNASSX-CISPMOHPSA-N	470.522	2.750	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102868889	OLHZGLYTHKUTMQ-SELCWUDQSA-N	491.294	2.788	30	40	JFEB	
CN(CCC#N)C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1	3309006	BXZYDRGVAGOPPK-UHFFFAOYSA-N	460.519	2.959	30	40	JFEB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	3380609	MBKAKUQEZISTKM-PCXKXAPESA-N	467.547	2.537	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)cc2C1=O	9963878	STQADFMNDYEZTM-GFCCVEGCSA-N	481.530	2.549	30	40	JFEB	
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	12174469	GKTZQQMPLGMDJG-CPMSVPNASA-N	462.580	2.520	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1	13127213	JZQXVZRVJXNGRH-NRFANRHFSA-N	472.563	2.942	30	40	JFEB	
C=CCc1ccc(OC[C@H](O)Cn2c(=O)c3c(ncn3CC(C)C)n(CC(C)C)c2=O)c(OC)c1	25058967	IQQCZMWVYGDXEW-HXUWFJFHSA-N	484.597	2.849	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	34881577	AOIYIOVQXBVVHO-VQUVXCFPSA-N	487.549	2.984	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318848	YNJDVCCUPNAUJT-ZZLOOYEUSA-N	476.576	2.557	30	40	JFEB	
COC(=O)c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1	408721475	RFZGDBJIZUONDL-ZVHZXABRSA-N	451.462	2.824	30	40	JFEB	
CN(C)c1ccc(/C=N/Nc2nc3c(c(O)nc(=O)n3C)n2CCCOc2ccccc2)cc1	585158754	OKGRECYZCLYJJW-PCLIKHOPSA-N	461.526	2.817	30	40	JFEB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1cccc(C#N)c1	8720377	JSZALNCOFVQAEV-INIZCTEOSA-N	470.551	2.593	30	40	JFEB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3Cl)c2=O)=C(C#N)[C@H]1c1ccccc1Cl	9427905	ZIHVLAOVSVRXDL-WAFWZSCLSA-N	484.364	2.817	30	40	JFEB	
O=S(=O)(Nc1ncccn1)c1ccc(-c2ccc(/C=N/NC(=S)NC[C@@H]3CCCO3)o2)cc1	9631432	WZKTZNWSULSIHD-MMDHUZEPSA-N	486.579	2.514	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cccs1	16699762	OTRIPQFZGQTFOK-UBXANZILSA-N	480.567	2.951	30	40	JFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639558	VVEDNRPZTZQMGU-INGRWJPNSA-N	478.377	2.939	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	35086063	PJABGLUCPBJEHQ-LJQANCHMSA-N	485.541	2.806	30	40	JFEB	
C=CCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc21	101083174	BNVDRUFKJKSXPP-UHFFFAOYSA-N	471.336	2.910	30	40	JFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310578	LUBVNBJRDHZGBA-LYZRNWSOSA-N	497.639	2.992	30	40	JFEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O	408731161	YCPNIXWNAKCZGC-MGSPXPDISA-N	477.586	2.995	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)Nc3nccs3)C[C@H]1C)C2=O	604406327	ITRTWULJIMVXMT-UZJPJQLHSA-N	477.926	2.849	30	40	JFEB	biogenic
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1O	1529453770	LPNCQZUTYWNPOD-YNWDXHNHSA-N	478.286	2.783	30	40	JFEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N	3282027	BNEPKQUEEUZNAS-ZRDIBKRKSA-N	476.489	2.591	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9237872	BRSJHMVOYNCGMB-NDALVIQVSA-N	495.804	2.959	30	40	JFEB	
O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccco1	12624289	OKPVBNDEQQIWRB-HXUWFJFHSA-N	480.546	2.730	30	40	JFEB	
O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	16277719	JFJMPISMSSQOCR-UHFFFAOYSA-N	487.513	2.532	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1C	24147252	AVHXMRNWTYOEKG-SANMLTNESA-N	463.534	2.664	30	40	JFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O	96993373	ZYYIPNKECTURMA-FYJGNVAPSA-N	495.561	2.928	30	40	JFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	102587898	LCIABYSFVABTPA-MOBKVPTQSA-N	451.523	2.507	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	102751604	MQKXZXVKJJZHIX-MRJHHRETSA-N	458.461	2.727	30	40	JFEB	
CC1(C)CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(O)C4=CC(=O)[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]23C)O1	257459535	JWXMXJQGIRXWDG-HVPGUECRSA-N	462.627	2.900	30	40	JFEB	biogenic,in-vitro
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(N)=O	409365429	XEXRYROGCJHCJF-UHFFFAOYSA-N	495.717	2.663	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1C	17194851	KMSIIKVIJWKPRV-JOCHJYFZSA-N	452.507	2.620	30	40	JFEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(CCCN4CCOCC4)c3ncn2n1	20589383	APHWWJARINADFN-JFLMPSFJSA-N	477.569	2.977	30	40	JFEB	
CC(/C=N/N=C1/S[C@@H](CC(=O)NCC(=O)O)C(=O)N1Cc1ccco1)=C\c1ccccc1	27642144	DLZGYZUAZLZQDD-WDLBILFISA-N	454.508	2.760	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	217339616	UFLLAIAWPSWXOC-DEIVJBDPSA-N	489.613	2.518	30	40	JFEB	
CCc1nc(CNC(=O)c2csc(Nc3cccc(C4CCN(CC#N)CC4)n3)n2)no1	585294354	QFICNLWPVCSCBU-UHFFFAOYSA-N	452.544	2.860	30	40	JFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Br)cc1	15920482	DBLZMVSNLDNBEL-IKVWTGGYSA-N	451.313	2.947	30	40	JFEB	
COc1ccc(S(=O)(=O)N(C)C)cc1/N=C(\O)CS[C@H](C)C(=O)Nc1cc(C)on1	15940327	FDJPPVCAXADYBI-GFCCVEGCSA-N	456.546	2.590	30	40	JFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	25165176	HKLQRBWVZKQOMP-UHFFFAOYSA-N	462.533	2.874	30	40	JFEB	
COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1OC(F)F	25396762	ZWJJDHQNKCQNHW-MUUSSLEPSA-N	497.523	2.634	30	40	JFEB	
Clc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	33958321	GLQJMHQKWYBLGF-BUVRLJJBSA-N	469.933	2.904	30	40	JFEB	
C=C1C[C@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C	35270717	CFNGSKADTXWJDG-SEHQBGBGSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
CCOc1ccc(/N=C(\O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCCC1	61695595	XXKQECMOWXIIJS-UHFFFAOYSA-N	490.582	2.509	30	40	JFEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)ccc2O1	100446526	YYTROTUGIQISDG-XTNNDJGYSA-N	466.509	2.903	30	40	JFEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\SC(=S)N(CC)C1=O	100505336	NTKPNHNOZYEIGJ-DJTQBEGKSA-N	461.659	2.782	30	40	JFEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccco3)oc12	102483021	JYZMHHXLAASDJH-YDJIHCHBSA-N	452.463	2.788	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102859340	XPPASKCJEPXRDI-MRJHHRETSA-N	484.936	2.881	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	102890608	CMNPLEJQTGOPLE-YDJIHCHBSA-N	458.898	2.915	30	40	JFEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](C)OCO[C@H](C)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104254227	DWIFLTQPSUTJNJ-JWWGGVBKSA-N	470.565	2.933	30	40	JFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8016413	YNSVEGFKKUBLIH-YOKWNPFVSA-N	461.543	2.619	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9123808	BWVHGFFFBRRXBY-MHCREENLSA-N	489.413	2.922	30	40	JFEB	
C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9469018	RTKUTUCUSYGXFK-RUZDIDTESA-N	458.474	2.976	30	40	JFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	13684178	DYGYLLSSIXDLAA-HXUWFJFHSA-N	458.946	2.981	30	40	JFEB	
O=C(O)COc1ccccc1[C@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2[nH]c(=O)[nH]c(=O)c21	18200580	NOASNDMUNGGIHE-VOJFVSQTSA-N	465.487	2.546	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1	20309383	HFYRFZAUEAGKJE-JOCHJYFZSA-N	497.504	2.610	30	40	JFEB	
C[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	31256780	KQEVUUQEFPWSMD-CQSZACIVSA-N	450.923	2.684	30	40	JFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310579	LUBVNBJRDHZGBA-TWAXNNGESA-N	497.639	2.992	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316036	BRSJHMVOYNCGMB-IVHAYALXSA-N	495.804	2.959	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102368846	HJIKVZBSCRXZAB-ZHHPLPSFSA-N	494.548	2.709	30	40	JFEB	
C[C@]12C=C/C(=N/OCC(=O)N3C[C@@H](O)C[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118934130	AKYJOMTULZVOCZ-XVWJONHYSA-N	486.609	2.895	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cnn(C)c1)C2=O	524729916	OEZWNWIWYGTDSP-YHBNFXLMSA-N	471.897	2.571	30	40	JFEB	biogenic
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	8424322	HRXZCYCUZFAHSR-NWKGEQBZSA-N	464.543	2.850	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20082568	ZBYMYSXSRDYFGW-QHCPKHFHSA-N	482.533	2.710	30	40	JFEB	
C=CCn1c(Cc2csc(NC(=O)CN3C(=O)[C@@H](C)Oc4ccccc43)n2)n[nH]c1=S	23041915	VUGRKYZAPSVCDM-GFCCVEGCSA-N	456.553	2.927	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccncc3)ccc2O1	24146813	VDKQKGWFOZVXCE-HXOBKFHXSA-N	463.534	2.706	30	40	JFEB	
CCN1C(=O)[C@H](CNc2cccc(CCN3CCCC3)c2)S[C@@H]1[C@H](C#N)C(=O)NCC(F)(F)F	253476171	WFZRONKPJVZNAO-XQBPLPMBSA-N	497.587	2.845	30	40	JFEB	
C=CCOc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1	254629481	JLDWXEPJVARNBB-UHFFFAOYSA-N	451.504	2.956	30	40	JFEB	
COc1cc([C@@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408730497	GWGIASYDHSPEOZ-FQEVSTJZSA-N	455.427	2.827	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1C	8827330	MNGRXOXSIMXHIH-NRFANRHFSA-N	485.537	2.702	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)o1	18212793	SNTYGTPYBAOZDW-QHCPKHFHSA-N	476.533	2.993	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312782	WPCRVHKMWPJINL-ZBMNEDONSA-N	476.576	2.557	30	40	JFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101316746	YESBBYZHLSDHMS-ZKACAFABSA-N	467.613	2.936	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1F	102746597	PIXMFMSGUDZUIJ-JBCNATCCSA-N	458.486	2.835	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O	118930659	ZWFYUBZSEAXTCZ-AKMMBRPZSA-N	458.530	2.508	30	40	JFEB	
CCOc1cc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	8974906	ISPRVHSRODVEHE-LXXYJFLHSA-N	477.402	2.868	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1	11440916	HUDAYQJOAPYHLN-UHFFFAOYSA-N	494.913	2.946	30	40	JFEB	
Cc1nnc(N/N=C\c2cc([N+](=O)[O-])c(N3CCCC[C@H]3C)cc2N2CCCC[C@H]2C)n1N	408976106	PLZBSSNJZURMDI-NMYAVXJJSA-N	455.567	3.412	30	40	JFEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCNC2=O)ccc1Cl	8807134	OBGFRKYADAUCCQ-UHFFFAOYSA-N	495.916	2.569	30	40	JFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	12757905	JRKOSYSTZIJHAG-OAQYLSRUSA-N	470.522	2.861	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1	13690796	UGZGHANZSZOUOW-OAQYLSRUSA-N	455.486	2.530	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1O	409351407	WDBUNFRRMNTMRL-UHFFFAOYSA-N	451.220	2.693	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC	9375198	DEIZTHAXQLDCNU-ZHHPLPSFSA-N	482.533	2.848	30	40	JFEB	
CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085090	DRYZRNIMVJMDBQ-QFIPXVFZSA-N	451.502	2.557	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)o1	20358452	NILGOCFXBRBXGI-KSFYIVLOSA-N	452.507	2.822	30	40	JFEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	20546563	DIFYXSXLUXEWAH-JOCHJYFZSA-N	452.507	2.996	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24147829	QQLMGICSHOFTDA-SANMLTNESA-N	495.963	2.771	30	40	JFEB	
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1	67342065	DWUQXMWBPUMGAQ-RTWAWAEBSA-N	488.610	2.586	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102618365	WADWNCDMBXDLMV-MOBKVPTQSA-N	470.497	2.684	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409401103	AFHPAFLLCBWTAW-RUUSSUOPSA-N	461.312	2.921	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@@H](c2ccccc2)c2cccs2)CC1	12906130	QIARUXOBOVCCER-DEOSSOPVSA-N	480.615	2.832	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	102505810	JGOLXXNHDBVHEL-QOJBNDRUSA-N	484.509	2.700	30	40	JFEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(I)c3)C2=O)cc1	408537496	VRZMGQJSGTZRPR-OAHLLOKOSA-N	463.231	2.901	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)Nc3ccccn3)C[C@H]1C)C2=O	604405982	VYGZXPMTXGQGOH-SPSFWMDKSA-N	471.897	2.787	30	40	JFEB	biogenic
C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	1560411707	YWTSCNUJUNUIMW-YEMHMZSYSA-N	499.621	2.756	30	40	JFEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)c(C(=O)O)c1OC	8741907	JYSLTCGRZLVMEU-BRUSPLQXSA-N	470.507	2.661	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	19938418	GLXSUFMNSNGURS-QFIPXVFZSA-N	468.506	2.615	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1Cl	102527730	UFBJRTUNBDLEIO-JBCNATCCSA-N	471.941	2.888	30	40	JFEB	
O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9385601	MAAZQPVKIYVYKZ-UHFFFAOYSA-N	492.557	2.990	30	40	JFEB	
C=CCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1nc(CC(=O)OCC)cs1	13325557	JHJSVTRZZIEDEZ-UHFFFAOYSA-N	460.585	2.686	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1	13722763	JSMJMYOQGMWZNB-OAQYLSRUSA-N	456.543	2.584	30	40	JFEB	
N#CCSc1ccccc1NC(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1	22749708	WYXKOFZKWOQCIW-UHFFFAOYSA-N	456.553	2.684	30	40	JFEB	
C=C1C[C@@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@@]12C	253371261	ARHZXCIVYQVVOK-JKYQQLPGSA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)o1	8914417	YBWJAGZDXUFSCL-HOGKFDNTSA-N	468.506	2.503	30	40	JFEB	
N#CC1(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CCCCC1	12933683	MBMQXMJOLXQXES-FQEVSTJZSA-N	487.553	2.601	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	20169182	UFCZJOQOUMPATA-PRPYNDMISA-N	487.549	2.897	30	40	JFEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20193158	FCPDCENFXMJOIT-XMMPIXPASA-N	492.528	2.891	30	40	JFEB	
N#Cc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408534480	MCMDKIYELNOBJI-CQSZACIVSA-N	458.215	2.764	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](Cc3ccccc3)C(N)=O)C[C@H]1C)C2=O	604404277	AYAGBCGHKPVBGK-RMKYTRAYSA-N	484.936	2.850	30	40	JFEB	biogenic
COc1cccc(CNC(=O)c2ccc(Cl)c(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1	2959187	REMPNOZICWEXNH-QZTJIDSGSA-N	465.984	2.768	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	9158326	PVSFIHJHVMKGTN-QHCPKHFHSA-N	464.518	2.868	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	13722016	ZRQQRDKGUPCWFS-HXUWFJFHSA-N	456.543	2.584	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20227883	GFUHKMLYNHKUDE-XMMPIXPASA-N	494.544	2.767	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	33782075	AFIOBPIOKYHVCJ-YIILKADPSA-N	471.506	2.608	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302767	LXBCICJKDJHDRC-FDYMNBFWSA-N	462.568	2.717	30	40	JFEB	
C#CCOc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC	107982061	MSUVBUIRDZTELX-OQLLNIDSSA-N	489.278	2.942	30	40	JFEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918919	QHCQNAGGXZTXNU-JMFABTLESA-N	498.620	2.733	30	40	JFEB	
Cc1ccc(CN2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1C#N	1549174395	COENGIWIFYNGTN-VWLOTQADSA-N	472.589	2.928	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557525	IGJSYECRWQSTQX-HAWMADMCSA-N	462.502	2.755	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1F	13690169	MVUYICBGJWBDMQ-OAQYLSRUSA-N	458.461	2.884	30	40	JFEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	13758623	YQQUDLFZWYLVSI-XYRMDKOISA-N	455.514	2.858	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	19995577	LHGNFYQLNLBMLW-LJQANCHMSA-N	457.508	2.957	30	40	JFEB	
CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3)cc2)c2ccccc2c1=O	25053232	HASNERYLEVLWSN-UHFFFAOYSA-N	453.524	2.529	30	40	JFEB	
CCOC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1OCC(=O)c1ccc(OC)cc1	33338127	VTJMSBPPVYDHQC-UUYOSTAYSA-N	453.411	2.516	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)cc1	35380192	JCSUFPFCOQMIOT-UHFFFAOYSA-N	496.589	2.935	30	40	JFEB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(O)=NC2=S)cc1	2177511	IAZDSTFFBWKXFL-LDADJPATSA-N	472.548	2.935	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	9243165	MLNBCGJCLBYMRD-MOBKVPTQSA-N	452.507	2.949	30	40	JFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)c(OC)c1	16737474	XSNRFHANOATECN-NRFANRHFSA-N	455.463	2.700	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32504201	AWMZZSCRDQMJMV-MVYQIASVSA-N	460.577	2.856	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1	32505540	PMWSRDRJZCYUPR-PKBLUPHSSA-N	452.504	2.818	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(Cl)c21	100909993	JKYXFNFTCOGLEA-LNVKXUELSA-N	475.979	2.751	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102529771	PAWILSIDQQCFKC-MOBKVPTQSA-N	481.505	2.747	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	102877035	WTXDZPJONNSVEH-NXLSWJSLSA-N	496.560	2.775	30	40	JFEB	
C[C@]12C=C/C(=N\OCC(=O)N3C[C@H](O)C[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118934133	AKYJOMTULZVOCZ-DWLMBTFHSA-N	486.609	2.895	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	231616034	AUDLUJRNQFXMSF-QOHMYULFSA-N	469.626	2.857	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(O)c1	20309431	PEHHXPGCUAKYJG-FQEVSTJZSA-N	458.536	2.763	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32504203	FCSABALGMWOICV-NSARFRHESA-N	460.577	2.856	30	40	JFEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1	36627715	JRXDXXSHYCACCE-UHFFFAOYSA-N	454.508	2.855	30	40	JFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317229	ROVXNKUFXIBVFZ-HRDHQMLSSA-N	481.640	2.938	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	102483831	HEQNHZIBARTPON-IAMBOQNYSA-N	478.524	2.844	30	40	JFEB	
CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	106382422	RVOHFQLIULTWCK-QWQGWLCTSA-N	487.590	2.800	30	40	JFEB	
C=CC[C@]1(C(=O)OCC)CN(C(=O)OC(C)(C)C)CC[C@@]1(NC(C)=O)C(=O)NC(C)(C)C	2362803039	AHFGLUOLEGNAKK-DHIUTWEWSA-N	453.580	2.542	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)CC1	12780967	PRSPZLRLZDEMPJ-DEOSSOPVSA-N	498.605	2.971	30	40	JFEB	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O	4110572	YFNQXFWZDSWJQG-ZYSBLVPFSA-N	452.301	2.809	30	40	JFEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	13127385	GSZFYXPIHAHVFH-MHZLTWQESA-N	492.528	2.983	30	40	JFEB	
C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21	101094300	YYPSERFQYPOAGC-OXBTWTFQSA-N	491.616	2.695	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102518514	SPWOURGDNUQAPU-MRJHHRETSA-N	451.479	2.739	30	40	JFEB	
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)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917690	ZPIRFHWAOIDNJC-CZBPIEMNSA-N	486.609	2.636	30	40	JFEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(F)cc1	409405570	ONBFKCZIWUTFKK-YKTUVVHCSA-N	463.465	2.993	30	40	JFEB	
COc1ccc(/C=N/Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1OC	8444012	ZGANVTASYIVIQX-OEAKJJBVSA-N	480.485	2.823	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)CC1	19352874	TUDYDJRJLMAZNV-UHFFFAOYSA-N	485.566	2.713	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)c1	28960668	WJBTUWIUAKSAOU-UHFFFAOYSA-N	483.638	2.735	30	40	JFEB	
O=C(O)CC[C@@H](C(=O)O)[C@H]1C(=O)/C(=C/c2cn(-c3ccccc3)nc2C(=O)O)SC1=S	96306081	CKHDEPMCJCKOOM-AMZXMIAXSA-N	460.489	2.737	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC	408928130	ZVXYYYVTVRBUIE-FQWPPLDYSA-N	489.553	2.709	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9383252	VYQOWULXXAIKSN-XRXOUNIRSA-N	475.386	2.532	30	40	JFEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1	11617330	YVHRMRYIUUYNBT-UHFFFAOYSA-N	485.591	2.796	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508217	KEXVPXUMPIGPGI-JPONUYRWSA-N	464.952	2.913	30	40	JFEB	
C=CCOc1c(I)cc(I)cc1/C=N/NC(N)=S	408978450	MENUKKNVPZFGQF-GIDUJCDVSA-N	487.104	2.628	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](C(N)=O)c3ccc(O)cc3)C[C@H]1C)C2=O	604404688	QSGXSFMLJZRUOL-VUGFQRNTSA-N	486.908	2.686	30	40	JFEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc12	3320344	BHQOFVZKXVNMPF-UHFFFAOYSA-N	476.562	2.798	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9266433	VYQOWULXXAIKSN-QWSKVMDVSA-N	475.386	2.532	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21	9489655	SUSKEPZMURYZNI-NGKHFMBDSA-N	499.614	2.884	30	40	JFEB	
C[C@@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1	9729648	LNXWLZZGDNIDPQ-HNNXBMFYSA-N	459.553	2.611	30	40	JFEB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCC2	15822823	DXCUCUDEOSMTHN-UHFFFAOYSA-N	485.591	2.667	30	40	JFEB	
COc1cc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)ccc1OC(F)F	16501697	KXUWWZHDCODTCT-UHFFFAOYSA-N	493.532	2.928	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20025551	NPCMXEHXICTRPI-JOCHJYFZSA-N	452.507	2.614	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n(C[C@H]2CCCO2)c1C	22928266	QNLRDHPYCOKYGC-OAQYLSRUSA-N	479.581	2.641	30	40	JFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1	26117538	WFOFMEOKZSNPFE-UHFFFAOYSA-N	475.592	2.598	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	9712120	XBIGFRRSSYFZGF-AWEZNQCLSA-N	462.597	2.575	30	40	JFEB	
Cc1ccccc1Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	12558829	YXIQZULJWBZIRF-FOKLQQMPSA-N	467.327	2.989	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	34706256	FDBWGZRAOYDOBP-VQUVXCFPSA-N	495.528	2.986	30	40	JFEB	
N#Cc1cc(C#N)c(S[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)nc1N	44928604	HNADLFPLTQNICY-GOSISDBHSA-N	464.532	2.527	30	40	JFEB	
Cc1cc(Nc2nc(C(=O)NCc3snnc3C)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585293573	JDLHZEQTBPXKII-CQSZACIVSA-N	469.600	2.778	30	40	JFEB	
COCCn1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C#N)c2nc3ccccc3nc21	2364834	GHZZHKVHHBQTAM-UHFFFAOYSA-N	478.534	2.605	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24334801	KURCVDKUUYQEFF-SANMLTNESA-N	463.534	2.664	30	40	JFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639593	BDWDZSBWQAAXTG-KRGDBVFUSA-N	478.377	2.939	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102369162	ZWCHLDNOQDBQAO-HOGKFDNTSA-N	451.523	2.623	30	40	JFEB	
C[C@@H](O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8693938	OEAKITQJTBIPBX-LZCVXGSNSA-N	483.493	2.687	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	24147857	PMMMNBKBSALCAN-MHZLTWQESA-N	475.545	2.912	30	40	JFEB	
COc1cc(/C=N\N2CCN(/N=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	31719639	KHGLMVRNOLYYRL-WFOJNGAISA-N	472.542	2.724	30	40	JFEB	
CC(C)(C)OC(=O)NC(=N\CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)/N=C(\O)OC(C)(C)C	77319571	NLJBQYVLEIKLFN-LBPRGKRZSA-N	460.528	2.964	30	40	JFEB	in-vitro
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	102890610	CMNPLEJQTGOPLE-NHFXJNLRSA-N	458.898	2.915	30	40	JFEB	
C=CC[C@]1(C(=O)OCC)CN(C(=O)OC(C)(C)C)CC[C@]1(NC(C)=O)C(=O)NC(C)(C)C	2362803041	AHFGLUOLEGNAKK-PKTZIBPZSA-N	453.580	2.542	30	40	JFEB	
COc1cc(/C=N/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O	6142322	PEZDSXNUFQDWDS-ALGVYFQASA-N	451.508	2.669	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2sc(CC)cc2c1=O	16045571	GIPGYPHUJSBICY-UHFFFAOYSA-N	475.596	2.584	30	40	JFEB	
CCOC(=O)COc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I	59104100	PMAGSUDHEJAVNZ-ROMCCWAQSA-N	460.293	2.765	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1	3841443	QZAYITMDEMNPMO-FXAWDEMLSA-N	474.542	2.780	30	40	JFEB	biogenic,in-vitro
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	8859283	ONJDMDTZYBCHBC-NRFANRHFSA-N	456.495	2.516	30	40	JFEB	
CCOc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)ccc1O	13374588	UFTUUBDZGCRZQB-BRJLIKDPSA-N	482.928	2.686	30	40	JFEB	
C#CCN(C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	72272597	ZDMQUWJMDNQNEX-QFIPXVFZSA-N	478.530	2.639	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	102896658	BLEIGYOAZXJFAC-SBXHHDGASA-N	496.560	2.944	30	40	JFEB	
Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1C(=O)O	226858553	IMQVTIKNOYACHU-UHFFFAOYSA-N	456.388	2.671	30	40	JFEB	
COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408527926	AIMSEVLXCQTCPO-OAHLLOKOSA-N	463.231	2.901	30	40	JFEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	13731733	KXSWIBQUXZYFNB-HXUWFJFHSA-N	457.914	2.654	30	40	JFEB	
CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1=O	14866403	YJHYCFOGQFPHQJ-UHFFFAOYSA-N	491.614	2.767	30	40	JFEB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	40159214	SSRPUKKMNOEYRU-KXBFYZLASA-N	461.565	2.529	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102697818	SAEGWDCMMSUFDJ-HOGKFDNTSA-N	466.534	2.766	30	40	JFEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O	408549182	QKUMFJCYMRXRNC-RQZCQDPDSA-N	470.279	2.965	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	4761148	DKRLVVYTENGWHO-MMACOIQUSA-N	456.539	2.555	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nnc12	9597171	JNQHZRLXDJGIKS-UHFFFAOYSA-N	466.479	2.878	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318321	DUIHGPNBKBLRFP-ZKACAFABSA-N	467.613	2.820	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102434180	VCZCTFGNFVMOMN-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccnc1	102538597	QNROZQWKVWBMPE-ASBZNUFUSA-N	454.527	2.577	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102716509	QQWKIOMCTWFIPO-HOGKFDNTSA-N	466.534	2.848	30	40	JFEB	
C#CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC	107982058	MSUVBUIRDZTELX-DHDCSXOGSA-N	489.278	2.942	30	40	JFEB	
COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)N2CCCC2)cc1	9494811	SOXNRTXAFXXNTL-RUZDIDTESA-N	496.633	2.921	30	40	JFEB	
COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1S(=O)(=O)N(C)C	13735725	KDFORKAUHQUSDL-UHFFFAOYSA-N	467.551	2.799	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)n(C[C@H]2CCCO2)c1C	22788217	FQIUJXOCJWLXAL-HSZRJFAPSA-N	477.609	2.847	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)n(C)c1	36712924	VGSOBQMYJWWNOD-QGZVFWFLSA-N	460.556	2.548	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)C(=O)O	409348199	OEFULZCZDPWAPE-SNVBAGLBSA-N	462.256	2.607	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cn1	409408117	PGZJXSDCNAKVNK-WZBLMQSHSA-N	464.434	2.940	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1F	13692271	RGDGEGRVYIEFJF-OAQYLSRUSA-N	455.486	2.530	30	40	JFEB	
O=C1C(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)=CO[C@H]2C=CC=C[C@@H]12	15018544	SMVDVPUQMYLKDL-SFRRKPOLSA-N	477.542	2.509	30	40	JFEB	
N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	21473076	FEDVUHNMOWREQI-UHFFFAOYSA-N	472.514	2.974	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192906	IJXWEBCOHARXLO-AREMUKBSSA-N	463.509	2.961	30	40	JFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101316745	YESBBYZHLSDHMS-XWFMMPOZSA-N	467.613	2.936	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316801	YUKNWTBUTJQVCX-ATFOBUCTSA-N	470.878	2.825	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)c1	102882603	QHEOWBWSTYEFJU-COUQNMRISA-N	490.560	2.714	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCC(=O)O	408807075	BYSNPCJVXUICDT-RQZCQDPDSA-N	454.410	2.693	30	40	JFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1O[C@H](C)C(=O)OC	409405233	NQKVWMRSSOUWRC-XHXDDVKMSA-N	452.507	2.895	30	40	JFEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c12	9409471	MIBGIGZPJHDQKJ-UHFFFAOYSA-N	484.574	2.914	30	40	JFEB	
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCOC	31937208	VQKFWGSFQLQQKP-XAYXJRQQSA-N	457.490	2.616	30	40	JFEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)c4ccccc4)CC3)C(=O)C2)cc1OC	100428835	ZGHFEXJWWLDZQF-UHFFFAOYSA-N	491.588	2.651	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302887	YNANAQQKNIRQAE-UETBGBBNSA-N	474.604	2.586	30	40	JFEB	
Nc1ncnc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3cccc([N+](=O)[O-])c3)CC2)c1[N+](=O)[O-]	13165657	OYSVOHZKBQAJLP-ZKLRTVMUSA-N	466.458	2.737	30	40	JFEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2n[nH]c(N)n2)NCCc2c[nH]c3ccc(Cl)cc23)n1	18088295	QESAURKDFGOBON-UHFFFAOYSA-N	499.004	2.848	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	19901234	OOAHBNONLJRKMW-LJQANCHMSA-N	477.355	2.990	30	40	JFEB	
CCOc1ccc(/C=C2\C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N/C(C)=O)N2C)cc1	31852939	PBXATZZYLXNIRR-IDUBGKJFSA-N	459.458	2.789	30	40	JFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639607	WQCUBQUTWIOBRG-YXEAAEFPSA-N	464.350	2.549	30	40	JFEB	
CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C(=O)C1	100428891	BSWSJOFGMIWCSF-UHFFFAOYSA-N	481.424	2.981	30	40	JFEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]12OC(C)=O	252505306	KFNWMXLJLRPJCL-JOTHUJGTSA-N	472.578	2.903	30	40	JFEB	biogenic,in-vitro
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(I)c3)C2=O)c1	408537540	WBRPLCZTAIADEN-OAHLLOKOSA-N	463.231	2.901	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409091519	QXXQTMBYYBFLPN-UHFFFAOYSA-N	468.378	2.782	30	40	JFEB	
N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)NCCCCn3ccnc3)cs2)n1	585293138	CTVQXULZWDFLNF-SFHVURJKSA-N	451.560	2.744	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	102369290	CRSBYKSUXHUMFA-MOBKVPTQSA-N	451.523	2.623	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	6498922	ITYLJELEVJAONS-MHZLTWQESA-N	490.512	2.759	30	40	JFEB	
CCC(=O)c1ccc(OCC(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1	8881802	CGOQTSLUVOYHBF-UHFFFAOYSA-N	452.463	2.919	30	40	JFEB	
Cc1nc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	9994378	ZMJLWSBYRQKCIV-UHFFFAOYSA-N	472.958	2.711	30	40	JFEB	
COc1cc(C(=O)OCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)ccc1OCc1ccccc1	32810050	FNWNKZSJQOKLRQ-UHFFFAOYSA-N	490.516	2.948	30	40	JFEB	
C=C1C[C@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	35465881	ARHZXCIVYQVVOK-UUBUXJERSA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)ccc1O	408729297	DHRMLWGFAAHRFX-FJWZAKCXSA-N	464.543	2.937	30	40	JFEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	9086505	HOQQAOSQJACCPQ-GOSISDBHSA-N	461.522	2.762	30	40	JFEB	
N#CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccccc1	39974814	ZZTWOYMWXMLKMA-SFHVURJKSA-N	491.953	2.511	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101313127	BWVHGFFFBRRXBY-JFZFJCGJSA-N	489.413	2.922	30	40	JFEB	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257617615	XAEUKOBJPRGERY-YFNRETJISA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1	409290039	QONTZGBKCLSVIE-UHFFFAOYSA-N	461.228	2.721	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3ccncc3)C(=O)C[C@H]1C)C2=O	1547138868	VLYHYHHXRPLIAY-ODDXVRFVSA-N	470.909	2.960	30	40	JFEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C\c1cnc2ccc(Br)cn12	72232757	QTHCAAFKVUWAFI-OCKHKDLRSA-N	452.290	2.968	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1OC	101314801	LYJINTQEEHDSCV-LBINKXCOSA-N	478.567	2.995	30	40	JFEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319182	ZHXRJFXUVHROMU-CKVSNKFESA-N	467.613	2.698	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102863846	JONOPZRTESBKSF-MRJHHRETSA-N	472.563	2.909	30	40	JFEB	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103429492	SSMZZDNBUVUSOF-FCDQGJHFSA-N	461.931	2.552	30	40	JFEB	
COC1CCN(C(=O)c2csc(Nc3cc([C@@H]4CCCN(CC#N)C4)nc(C)n3)n2)CC1	585292983	BILUBGMRTVLTOH-MRXNPFEDSA-N	455.588	2.939	30	40	JFEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(C(=O)N2CCNC(=O)C2)cc1	604418531	LGALDOVOWLIPHV-UHFFFAOYSA-N	493.976	2.752	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc1	6143112	NHMJILZSFPQACL-UHFFFAOYSA-N	459.597	2.543	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)c1	8826936	URRANCRMAZSYNC-HSZRJFAPSA-N	476.533	2.562	30	40	JFEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccncc1	9185094	STIJNBMNPFYKCX-OBVHCKHUSA-N	468.554	2.967	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1F	13735848	YODRXLXWZOMYPK-NRFANRHFSA-N	458.461	2.884	30	40	JFEB	
N#Cc1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	24601435	SPDOTNCIQCLPRM-UHFFFAOYSA-N	464.931	2.643	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	35086062	PJABGLUCPBJEHQ-IBGZPJMESA-N	485.541	2.806	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1	2691828	WLYNVVFQCBGQRV-UXHICEINSA-N	459.593	2.547	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc2c(c1)OCO2	4762081	PDRSTMYNXAPFRQ-ZFGLAFRWSA-N	485.533	2.997	30	40	JFEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Br)cc1	9124128	CLQPOPZPVQEMJE-MRXNPFEDSA-N	451.298	2.586	30	40	JFEB	
COc1cc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)cc(OC)c1OC	11345176	IKZQKVJCABNMSN-RMKNXTFCSA-N	474.432	2.551	30	40	JFEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)nc1C	23111115	DMPKXPZMTPUMMN-UHFFFAOYSA-N	457.516	2.672	30	40	JFEB	
CCOc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)N1CCOCC1	28615375	CXOUCGBKDIDXTL-ONUIUJJFSA-N	497.573	2.789	30	40	JFEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(C#N)cc1)C2	1549166638	HEMWAFKCMLBPNM-DEOSSOPVSA-N	458.562	2.619	30	40	JFEB	
N#Cc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O	8826024	KRCMFLYPIPTATN-UHFFFAOYSA-N	490.523	2.967	30	40	JFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	20309318	MYOHHQBZSMKRSS-JOCHJYFZSA-N	481.505	2.909	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505611	JQBVHPMZNCGLEF-VLWKVARASA-N	452.504	2.818	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	33834413	KDVNIXAUVRVGPH-QPJICYPMSA-N	470.566	2.945	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(F)cc1	102570396	SISMFQXCMIMVKI-MRJHHRETSA-N	469.469	2.878	30	40	JFEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccs3)C2)cc1	5413660	YROGXXPQJGOTPJ-FUHWJXTLSA-N	480.571	2.842	30	40	JFEB	biogenic,in-vitro
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1	9579791	AKYYOUDPKZNYCA-FQEVSTJZSA-N	488.592	2.755	30	40	JFEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12875767	MAPFPOBNGDJZDM-SLVAGYSISA-N	460.571	2.843	30	40	JFEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3	12896409	LSSOIQSXWKYBOC-UHFFFAOYSA-N	479.562	2.846	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1F	13683252	UPFHNAYNBWLOHD-NRFANRHFSA-N	458.461	2.884	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)o1	20219405	CREZEASHHDZSFH-JOCHJYFZSA-N	464.522	2.845	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20310359	PPAUKTQOSHIGTL-NRFANRHFSA-N	472.925	2.965	30	40	JFEB	
C=CCn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1	20403501	MABGWJNKTCDBBN-UHFFFAOYSA-N	450.529	2.700	30	40	JFEB	
C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	226092185	OWJLGHPNCCCNRU-MRXNPFEDSA-N	462.296	2.934	30	40	JFEB	
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br	408564847	GBUOHTHLQDALHA-ONTRVFCTSA-N	456.296	2.983	30	40	JFEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1	2398644	DDQLJRUXIWOEGD-PXCYAORCSA-N	481.533	2.827	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)cc1OC	8790132	XGYNLFPWNIXKOF-OFHGOEMBSA-N	455.463	2.924	30	40	JFEB	biogenic
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cc(Br)ccc1O	12592236	LKOBJRJHCHNOEP-YBFXNURJSA-N	485.316	2.530	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	20561239	ROSBMXFMFAAMBN-PRPYNDMISA-N	485.533	2.998	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639192	AXIYJOXCFNDCQQ-DNRSRTTPSA-N	491.994	2.995	30	40	JFEB	
COCCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102472907	CHNVIGSTBJGLSV-SLMZUGIISA-N	486.488	2.824	30	40	JFEB	
CCCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102607388	REKQZLPGULDKNB-FSLHIAPTSA-N	492.528	2.827	30	40	JFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCN(C)C	102931977	CTQHKNLSBBTAQP-MOBKVPTQSA-N	452.507	2.840	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O	409353245	ZJCQDPYMNPJFPF-JTQLQIEISA-N	462.256	2.607	30	40	JFEB	
COc1cc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC	8819064	JOMGBWKBKFHMKL-YDZHTSKRSA-N	455.540	2.831	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F	9284134	FFYQHULCAGUOJY-UHFFFAOYSA-N	475.832	2.691	30	40	JFEB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@@H](C)C(=O)NC1(C#N)CCCCC1	9492411	RTOZOKGLUQIKFQ-IBGZPJMESA-N	491.658	2.697	30	40	JFEB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c1C	11345159	FKLVPVFDHOBBOI-JXMROGBWSA-N	458.433	2.891	30	40	JFEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(O)c(OC)c3)NC2=O)cc1	54061445	RMRDLKHWFDBKQR-KCDOPAPYSA-N	470.507	2.528	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318314	DUIHGPNBKBLRFP-JLBSRVSVSA-N	467.613	2.820	30	40	JFEB	
CC#CC(=O)N1CC[C](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	1560405208	OXBXFDCIVIDFOC-UHFFFAOYSA-N	453.482	2.592	30	40	JFEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	12874950	WEGNFRKBIKYVLC-RZVPMKFCSA-N	476.541	2.846	30	40	JFEB	biogenic
O=C(O)C[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	33497988	ASNZYIRQQUDECU-VYXQJKENSA-N	467.912	2.504	30	40	JFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9422236	FHSNKMUGSSOLDD-ZVDNPCSMSA-N	454.570	2.722	30	40	JFEB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1	49574894	HEFLYELCFPIDOJ-HNNXBMFYSA-N	451.599	2.845	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305913	NJFSBOVWMUDLPK-XNONZUHUSA-N	453.586	2.511	30	40	JFEB	
CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O	103023009	MDFCJAJEUSRPBO-VUBGZFKOSA-N	465.535	2.546	30	40	JFEB	
C=CC[C@@]1(C(=O)OCC)CN(C(=O)OC(C)(C)C)CC[C@]1(NC(C)=O)C(=O)NC(C)(C)C	2362803040	AHFGLUOLEGNAKK-GOTSBHOMSA-N	453.580	2.542	30	40	JFEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cnn1-c1ccccc1	6499234	BZIFQCFXRKJAQS-DEOSSOPVSA-N	487.560	2.876	30	40	JFEB	
COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)ccc1OCC#N	9508208	NUQDNGIQUZOABB-RMKNXTFCSA-N	469.563	2.761	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	16734930	QGEFFTIWXHXCNC-VWLOTQADSA-N	451.498	2.876	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	20561260	RQIGHGYBKMDHIW-JBZDTAIVSA-N	473.522	2.506	30	40	JFEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(N3CCOCC3)s2)C1=O	22357316	GJKDFEZKLXOGJB-QOOAHNBZSA-N	450.467	2.987	30	40	JFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507828	QRGFNBMWIOIBNL-NZBXZTISSA-N	458.561	2.563	30	40	JFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	102737421	WPVXIJYSJKFKAL-YDJIHCHBSA-N	458.946	2.824	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1	1774113	HZXDCKOMCZPBLS-RNHBDSLOSA-N	474.538	2.890	30	40	JFEB	
COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1	8665127	DCCBULCOUKXNKQ-UXXKKSSQSA-N	481.530	2.882	30	40	JFEB	
CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc(C3CC3)nc21	9463431	DFAWGXOQXVFLQH-UHFFFAOYSA-N	478.578	2.908	30	40	JFEB	
Cc1cccc(N2CCN(C(=O)c3ccc(/N=C4\N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@H]2C)c1	9529933	GXTRIRGTPOEBOM-YHYVQYDKSA-N	484.647	2.835	30	40	JFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1	12941099	YDWRRSSXVSBASM-UHFFFAOYSA-N	460.865	2.507	30	40	JFEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C	17029247	TXTONSBSBFLQPK-USAFTIENSA-N	488.548	2.673	30	40	JFEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	25247414	FHZICJJPKXJFMH-XDHOZWIPSA-N	482.533	2.524	30	40	JFEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC	59522977	HYUAPNRTTDEMBD-LIIQBCSGSA-N	478.527	2.856	30	40	JFEB	
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	100446502	JVCYNTAMPNYHQF-FSLHIAPTSA-N	490.512	2.603	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	102483821	HEQNHZIBARTPON-HFEWCJDKSA-N	478.524	2.844	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1F	102749496	KIBDQQAOBQBVDD-JBCNATCCSA-N	458.461	2.727	30	40	JFEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I	409050033	ZOFXSTXNZBWZSH-UXBLZVDNSA-N	496.042	2.641	30	40	JFEB	
C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C1=O	409126162	NZWXIOWITRZBGX-RIYZIHGNSA-N	453.289	2.868	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C	12551602	KOBRRPCUQXGVBG-SSDVNMTOSA-N	477.363	2.697	30	40	JFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCN(C(=O)c2cccs2)CC1	14084223	WSCZZVDDJXZXSB-UHFFFAOYSA-N	460.581	2.710	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)cc2C1=O	16281222	CTYBXWBHCHKKOS-HXUWFJFHSA-N	464.449	2.986	30	40	JFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	20065230	FDYIECIRWBMMCA-SFHVURJKSA-N	455.379	2.946	30	40	JFEB	
C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCOCC1	32579297	CFVYKQMMSBYTGE-UHFFFAOYSA-N	463.991	2.948	30	40	JFEB	
COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)cc1	102870463	BGOVJSDQOITZGJ-LRJXLTTPSA-N	468.579	2.988	30	40	JFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408729707	ILABJXZWOWSULU-IMEWXKHHSA-N	462.531	2.798	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409351880	BKLVFPDAFWVJMM-CYBMUJFWSA-N	470.438	2.622	30	40	JFEB	
Cn1c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	9471250	KRQWDSQQVJEXRX-JFLMPSFJSA-N	498.499	2.740	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	19995581	LHGNFYQLNLBMLW-IBGZPJMESA-N	457.508	2.957	30	40	JFEB	
CC(=O)Oc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1	22706625	YVOVAALIIYFJJE-BUVRLJJBSA-N	470.551	2.702	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	102528976	BDLNBUINEUNJHU-OBVHCKHUSA-N	469.538	2.800	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C	409364069	LAYBOKUWJGZFKM-UHFFFAOYSA-N	470.438	2.622	30	40	JFEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC	2406317	ICFKLKQOILGPIY-LGJNPRDNSA-N	458.478	2.840	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OCC)c2)C(=O)NC1=S	9260172	WYHPWVUVZPPQDQ-XYOKQWHBSA-N	486.331	2.901	30	40	JFEB	
COc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1	9281198	AVSUNFAMEYVEMJ-XYRMDKOISA-N	498.520	2.958	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccc(Br)cc1	12551636	AUVRHUIHUNDCJS-SSDVNMTOSA-N	453.300	2.680	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)n(Cc2ccco2)c1C	35361624	DFEVTRICXGYJQQ-UHFFFAOYSA-N	487.607	2.624	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cnn1-c1ccccc1	102928740	HZRABRXSHGWMKL-NXLSWJSLSA-N	487.560	2.720	30	40	JFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	138604890	HLDSFYHUBHTPNC-WOVYWWTOSA-N	488.493	2.875	30	40	JFEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408595415	WRXFZPDCWNQWHA-VCHYOVAHSA-N	467.434	2.888	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1	409358713	MXODLSLYZBBPOQ-WYWXSHKMSA-N	488.525	2.887	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])cc(I)c2O)cc1	1579545	ZNGMDFOWYMOQEW-LZYBPNLTSA-N	461.237	2.526	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8662368	DRUAKIFFMOQTGC-JOCHJYFZSA-N	452.507	2.620	30	40	JFEB	
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCOCC4)o3)SC2=S)cc1	9185605	RIFPIWCUUCIKQQ-SFQUDFHCSA-N	456.549	2.835	30	40	JFEB	
Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cccc1[N+](=O)[O-]	9280891	FUZPKOOFMJLOFS-JYOQAOIBSA-N	498.499	2.966	30	40	JFEB	
COc1ccc(C)cc1/N=C1/NC(=O)[C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)S1	9339525	NPMXYFMNSBPGGA-FQEVSTJZSA-N	457.552	2.989	30	40	JFEB	
C=CCN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	19534353	PZFMMYPTCPANFC-UHFFFAOYSA-N	460.046	2.984	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c(=O)c2c1	20744393	CMNFUUZAXAPJRS-UHFFFAOYSA-N	462.550	2.711	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24147483	LLPCACGPMKKBSX-MHZLTWQESA-N	475.545	2.912	30	40	JFEB	
COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)c1ccccc1	102963146	QDGIDEOENZOXGP-DRQBTYKPSA-N	456.470	2.544	30	40	JFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	245229438	XYGFPMSTMABXKC-IJMXOLJRSA-N	478.377	2.939	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O	409287960	BDVWDKROSONHJJ-UHFFFAOYSA-N	494.143	2.976	30	40	JFEB	
Cc1cc(I)ccc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccccc1	799116	XZDRZTLOWSMVKT-RCCKNPSSSA-N	463.304	2.858	30	40	JFEB	
N=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1)c1nonc1N	2205292	KKLDGWABWBRDHI-ODCIPOBUSA-N	460.248	2.851	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1cccs1	18227840	MAQVEKPDBOQGRC-DSGGYQJVSA-N	465.578	2.960	30	40	JFEB	
CCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102753311	QDBDOOFUYUCREV-SLMZUGIISA-N	457.490	2.998	30	40	JFEB	
N#C/C(C(=O)N1CCCCC1)=c1\s/c(=C\c2ccncc2)c(=O)n1-c1ccccc1C(F)(F)F	102963033	DWQIFMGNDOHVCW-OSBXNBPOSA-N	484.503	2.828	30	40	JFEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	409034261	NAJILUYHYOOUSZ-MNJKBJKMSA-N	459.527	2.701	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1	2704346	LHAGLVQEKHEXTH-PZHBDVNGSA-N	491.525	2.881	30	40	JFEB	
N#CCCN(C(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)c1ccc(F)cc1	12911840	XYAWMZALJDFTCS-SANMLTNESA-N	490.491	2.757	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c(O)c1	20309725	BHTHWRWHVHBOQK-QFIPXVFZSA-N	470.522	2.948	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	43732421	NIYRPKBLFMQILG-NLSFWIRASA-N	468.579	2.907	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	102009249	AOQPAJRZSLJZRN-YIILKADPSA-N	473.522	2.506	30	40	JFEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12	106336476	XQLGFDHONDELJD-JTDSTZFVSA-N	499.306	2.967	30	40	JFEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)NCc1ccc2c(c1)OCO2	9713873	RRYYGTRCMYGKKJ-BQYQJAHWSA-N	450.369	2.946	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	102535292	XBYCVNZJZBNRTE-NXLSWJSLSA-N	496.560	2.862	30	40	JFEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCCCCn4ccnc4)cs3)n2)C1	585293694	KCKYXKGOQCFVSC-QGZVFWFLSA-N	465.587	2.786	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c(OC)c1	8790229	OOCLJYAMEFPTPK-OIQMFWTRSA-N	453.447	2.774	30	40	JFEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)nnc12	12558212	OTUFMBDPAPWHPR-ZDUSSCGKSA-N	476.518	2.680	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(OC)c1	16956278	OSVMUYMBSRQQNI-NRFANRHFSA-N	488.562	2.560	30	40	JFEB	
COC(=O)[C@H]1C[C@H](O)CN1C(=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	118934121	RKYPLHATGRPXGA-CJYZZORASA-N	488.625	2.818	30	40	JFEB	
CN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192913	RPXXULBXMUUSKT-AREMUKBSSA-N	495.963	2.771	30	40	JFEB	
CCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2c1=O	13058130	JAFPCCGMKMLUGD-UHFFFAOYSA-N	467.551	2.920	30	40	JFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	13577066	NPCAECVMZIXMLD-ULJHMMPZSA-N	498.601	2.557	30	40	JFEB	
COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)cc2OC)cc1	15224538	LHZMAPUBBLWXCL-RUZDIDTESA-N	481.505	2.687	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	16688319	LIXNITUMZPVVMX-LCYFTJDESA-N	496.326	2.515	30	40	JFEB	
C=C1[C@@H](C(=O)Nc2ccccc2N2CCOCC2)[C@H]1C(=O)Nc1ccccc1N1CCOCC1	17819785	YTDQRPUWUIFCHJ-PSWAGMNNSA-N	462.550	2.739	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219328	UBVCOGJKLKHRBH-QFIPXVFZSA-N	480.517	2.774	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505605	JQBVHPMZNCGLEF-RLKXQLGISA-N	452.504	2.818	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1	102882268	NKHNEOBAUNKERL-MOBKVPTQSA-N	451.523	2.543	30	40	JFEB	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1	4180976	ULWFSDNIIPOGME-SZMVHAFZSA-N	472.523	2.645	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(O)c1	4762660	AKYMVJSQYVFXRS-UQIDSAAFSA-N	457.523	2.973	30	40	JFEB	
COCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9191974	OCOMIJXKXAKWRR-NHFJDJAPSA-N	492.333	2.979	30	40	JFEB	
O=S(=O)(Nc1ncccn1)c1ccc(-c2ccc(/C=N/NC(=S)NC[C@H]3CCCO3)o2)cc1	9631572	WZKTZNWSULSIHD-FRQJIFLKSA-N	486.579	2.514	30	40	JFEB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2c(c1)OCCO2	12930049	WJEWMHJSPYZIMH-MRXNPFEDSA-N	455.536	2.608	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	16695914	IYWYLTJDNYWKNM-RLBWVDARSA-N	465.578	2.960	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	18127607	KXJNVASTHYNKNF-NKWDDMGQSA-N	459.549	2.899	30	40	JFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(NC(C)=O)cc1)C1=C(N2)c2ccccc2C1=O	3646414	ILZOOPOWSBMTOD-LJQANCHMSA-N	472.501	2.697	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1OC	9041242	QVMBINUZCHBDCU-FQEVSTJZSA-N	458.536	2.676	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9454703	HWRVTMNZDUIVFW-FQEVSTJZSA-N	456.451	2.581	30	40	JFEB	
C=CCN(c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1)S(C)(=O)=O	44886540	OCEQOERSFPMYIO-UHFFFAOYSA-N	493.607	2.684	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(C)(C)N3CCOCC3)C[C@H]1C)C2=O	604403992	HLTPJZYIJUMLAE-SHACYNPGSA-N	478.973	2.864	30	40	JFEB	biogenic
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1C	4039239	UEOCAYKAVXNGBB-FQEVSTJZSA-N	454.527	2.733	30	40	JFEB	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222445	QSHSDKXXYKPVEG-GBMMWRDOSA-N	471.579	2.543	30	40	JFEB	biogenic,in-vitro
COC(=O)C(C(=O)CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1)=C1Nc2ccccc2N1	9384521	QBRSAHISZZLHFA-OAHLLOKOSA-N	484.582	2.641	30	40	JFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	12523372	BKAAPZMCLFNADX-LJQANCHMSA-N	498.605	2.975	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1	12558763	QDBOJQUJUQUMAR-ZMOGYAJESA-N	497.353	2.883	30	40	JFEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\CCc3ccc(OC)c(OC)c3)NC2=O)c1	12781133	ABZSGYJIOREEHH-HXUWFJFHSA-N	473.551	2.880	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCC(C(N)=O)CC4)c3)c(=O)c2c1	20727618	DFRPRNGCUNYAOG-UHFFFAOYSA-N	460.534	2.987	30	40	JFEB	
COC(=O)c1cccc2c1CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	25193516	CJMJNAPGDVZTGE-UHFFFAOYSA-N	467.547	2.725	30	40	JFEB	
COc1cccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)c1	32119764	DGMCHSMDDZSNGW-HMAPJEAMSA-N	450.459	2.815	30	40	JFEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	32932558	NGOPIRWIVYSVOS-UHFFFAOYSA-N	458.444	2.521	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	9008419	OHUZESIKMQNHRU-ZZIWUOEGSA-N	490.560	2.795	30	40	JFEB	
N#CC1(NC(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)CCCC1	22799980	ZEPRZVGNHJRDLH-UHFFFAOYSA-N	482.635	2.783	30	40	JFEB	
Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101312193	CTNUHVKTEKOSGN-BEDPTPRDSA-N	453.586	2.511	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1C	102536791	QYQFODXZLPAODE-QOJBNDRUSA-N	487.578	2.624	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102860592	ZLKQTTMEYPEILV-PGVNHDJNSA-N	497.548	2.578	30	40	JFEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)c(OC)c3)c2=O)=N1	409031074	GGZUVEYNMVNLID-RNHBDSLOSA-N	489.553	2.709	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)c(C)c1	9019932	XLPKWTDGTOFJAV-HSZRJFAPSA-N	466.534	2.923	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504086	MNXLYKPHVBMONM-SJBDXFSSSA-N	488.031	2.852	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939957	AUDLUJRNQFXMSF-VNMMJCDCSA-N	469.626	2.857	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@H](C)C(=O)OC	409406981	RWKBRDHLWISOPT-RUUSSUOPSA-N	491.338	2.929	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	6498605	BHGDTCPANWBITB-HJPURHCSSA-N	464.518	2.626	30	40	JFEB	
Cc1cc(C)n(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)c1C#N	9255532	BIXCGHNRJMOBKI-UHFFFAOYSA-N	462.959	2.804	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCCCN1CCOCC1	12421084	KJIXZJFYOABGPO-UHFFFAOYSA-N	459.572	2.522	30	40	JFEB	
N#Cc1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)c1	21971505	XKCJEPMSPOFVMD-UHFFFAOYSA-N	456.307	2.715	30	40	JFEB	
CCOC(=O)[C@]1(O)CS/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N1Cc1ccccc1	28627909	CTMWEMRJZUWZDI-QQYUXEJHSA-N	466.563	2.973	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(OC)c(OC)c1	32604145	UEDZCYMHZZBLEY-UHFFFAOYSA-N	453.524	2.978	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)O	118918819	WTEHIYJRQNEEGH-WXDSCORPSA-N	475.582	2.772	30	40	JFEB	
COc1ccccc1C/N=C/[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408531878	HKFCOYHGXKJCBI-UGVMZYNRSA-N	477.258	2.770	30	40	JFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1I	408903041	OGWYZPLDJBQXPB-FMIVXFBMSA-N	454.289	2.669	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCCCN1CCOCC1	12421205	DMLNQHBQMFDZRA-UHFFFAOYSA-N	473.599	2.912	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)CC2)cc1	14245171	FWXUKWNRCBGMIL-DEOSSOPVSA-N	466.607	2.912	30	40	JFEB	
COc1cc(/C=N/O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(Cl)c1OC	15391933	NGSPHMBNUJHGKH-WTJYETQFSA-N	495.985	2.629	30	40	JFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222733432	YYSRGTGKCPTYOI-LJQANCHMSA-N	469.607	2.779	30	40	JFEB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	604404765	KFPFFDLIYFQCKZ-DORSJAEJSA-N	483.473	2.573	30	40	JFEB	biogenic
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1	32830691	VFBMZFUQYDCWBC-JOCHJYFZSA-N	463.563	2.598	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1OC	222274523	ROZDEKYFYBLPDL-UAIHEQBASA-N	466.275	2.840	30	40	JFEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223400078	CPUNLGNRCZGCLX-OAQYLSRUSA-N	463.987	2.604	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	409114073	IMQDJJSZNQCPCC-UHFFFAOYSA-N	466.357	2.770	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1cccc(F)c1	409408966	ZYOJHPWPBIHKCT-PCNTZYQVSA-N	463.465	2.993	30	40	JFEB	
O=C(NCc1ccncc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCc1ccncc1	8399273	QSIVYECAJWVIEW-UHFFFAOYSA-N	470.320	2.950	30	40	JFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl	9183726	HWZJFJZZSNOGJM-AWEZNQCLSA-N	453.944	2.898	30	40	JFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccnc1	13127576	ADEZUDIQZPKPMG-HXUWFJFHSA-N	454.527	2.733	30	40	JFEB	
CN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc(Nc2ccc(F)cc2)n1	13476401	OHLQFFNLHDPPSX-AWQFTUOYSA-N	457.382	2.788	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(OC)ccc2OC)cc1	32504102	RHOLUWCZLOIDFJ-NSUIDEHESA-N	476.576	2.557	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1OC	101314810	LYJINTQEEHDSCV-AFNQKOGSSA-N	478.567	2.995	30	40	JFEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316457	ROVMBIYMEODJLI-JETITXFFSA-N	450.582	2.983	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	102877442	DIWMXZJYDIIIGL-HOGKFDNTSA-N	481.505	2.666	30	40	JFEB	
N#Cc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1	1565556557	VNSYNYLBPPPRII-LSYYVWMOSA-N	466.541	2.920	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193196	FWNRLNJWCCOKJC-JWIGPWBQSA-N	475.545	2.671	30	40	JFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507826	QRGFNBMWIOIBNL-ZZLOOYEUSA-N	458.561	2.563	30	40	JFEB	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN([C@@H]2OC(=O)c3ccccc32)CC1	100835272	DDHUCTIPEVVGCZ-NBXNUCLWSA-N	459.546	2.663	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311890	KLOXHDGYLYLAHP-WYSVUXPWSA-N	451.353	2.850	30	40	JFEB	
O=C(Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21)N1CCOCC1	408962809	VKYNFNRJMAEJHS-WSDLNYQXSA-N	452.427	2.763	30	40	JFEB	
N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)N3CCC(N4CCOCC4)CC3)cs2)n1	585293498	IHGXOGVWWOFKQO-NRFANRHFSA-N	481.626	2.879	30	40	JFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	8858283	OJYGBAVYPQEECO-JOCHJYFZSA-N	481.505	2.904	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1	8926710	NUZPHDHEDQEOQG-QFIPXVFZSA-N	451.523	2.699	30	40	JFEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2c(F)cccc2F)c1)N1CCOCC1	9439749	HQEQKLKTLLHSOM-SSDVNMTOSA-N	474.942	2.960	30	40	JFEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(/N=C4\N[C@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)c1	9529969	POZLDBSIKJBKEU-RBBKRZOGSA-N	484.647	2.755	30	40	JFEB	
CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)O/N=C(\N)c1ccc(F)cc1	13134091	DBHDZWJGDOEACS-GOSISDBHSA-N	494.317	2.750	30	40	JFEB	
NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(O)ccc3Br)S2)cc1	13915397	NRZULVDETFUDRS-RIYZIHGNSA-N	454.327	2.694	30	40	JFEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	77285854	QODVCCAEPMVWNP-JNQJZLCISA-N	450.959	2.688	30	40	JFEB	in-vitro
CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301573	CVMDJEQBEKJCOE-IGQVJXEMSA-N	496.655	2.659	30	40	JFEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2OC)S1(=O)=O	224587080	UXHRFHOSFQBSFB-UHFFFAOYSA-N	488.562	2.974	30	40	JFEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1	408966326	ZVYUASLNSZHULX-UECNKTLHSA-N	480.590	2.877	30	40	JFEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)o2)C1=O	409186245	ZJSMKIQTRYVTOX-LICLKQGHSA-N	491.422	2.904	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9160476	JTMPKPFSGAYEAF-CRYYWNKWSA-N	490.512	2.736	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1	9243158	MLNBCGJCLBYMRD-HOGKFDNTSA-N	452.507	2.949	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1	12747757	BHBZYXCWDNBEHQ-ZDUSSCGKSA-N	454.599	2.864	30	40	JFEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1	23146580	VJKXDDANOYKPLP-UHFFFAOYSA-N	488.548	2.806	30	40	JFEB	
CCOCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	102920564	PUKMQGRSLOZGGM-SLMZUGIISA-N	457.490	2.697	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(I)c1O	222283483	DFTBQLZDRWIIJD-VJEAXIKISA-N	452.248	2.537	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc(I)c1OC	222363643	GXBWPKLPHIEJHL-BITVWTIISA-N	478.286	2.695	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1cccs1	408770149	UBHUMIGKWMVCLF-LVSKKATPSA-N	465.556	2.762	30	40	JFEB	
N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	8828078	QLPRZURKOXCRHD-UMIMOJHWSA-N	482.521	2.627	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC	9409621	OCXMIXIUTPMHSZ-IFLRSTCUSA-N	464.540	2.754	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1	16735355	CCRFDBPSCOXETI-IQHHKKDSSA-N	474.513	2.898	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20227877	GFUHKMLYNHKUDE-DEOSSOPVSA-N	494.544	2.767	30	40	JFEB	
C=CCc1ccccc1OC[C@@H](O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C	32751021	OXOXKBINOMYCJN-MRXNPFEDSA-N	470.595	2.585	30	40	JFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303590	ABDQLHXRZDLYPM-NUQINZOXSA-N	474.004	2.775	30	40	JFEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409293763	ZTTALGHGJDQDLD-UHFFFAOYSA-N	485.338	2.951	30	40	JFEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccc(Br)cc12	9034165	ZJQDPVZUDKDTEF-OAQYLSRUSA-N	477.311	2.794	30	40	JFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9422235	FHSNKMUGSSOLDD-WIWAJNDWSA-N	454.570	2.722	30	40	JFEB	
Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c(C)c1	11345036	NALGIANBUWZTDH-RMKNXTFCSA-N	483.487	2.567	30	40	JFEB	
O=S(=O)(c1ccc(F)cc1)N1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	12421512	DUAZNPFRKPOYSF-FQEVSTJZSA-N	495.576	2.943	30	40	JFEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1	19893020	VJJCUYITTABXSK-FXBPSFAMSA-N	482.587	2.956	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20101368	GNWUCOWFTRWAQM-NRFANRHFSA-N	456.495	2.597	30	40	JFEB	
COc1ccc(CCNC(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)cc1	31610579	OWNUOOWCSUGEDB-UHFFFAOYSA-N	450.520	2.777	30	40	JFEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316455	ROVMBIYMEODJLI-STWLBSENSA-N	450.582	2.983	30	40	JFEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	102881000	KQDQDXRVGYGMCI-GOBYDPEUSA-N	478.545	2.860	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409290087	QROFJBNITRMZSV-UHFFFAOYSA-N	494.689	2.775	30	40	JFEB	
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)C2=O)cc1	3308344	RQIGBQMFFMSYBD-HOGCTVLVSA-N	481.494	2.684	30	40	JFEB	
Cc1ccc2c(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(=O)oc2c1	18039285	RGEOLXFNJNZIQA-UHFFFAOYSA-N	479.558	2.747	30	40	JFEB	
Cc1ccc(N2C[C@H](C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)CC2=O)cc1	31797091	XKEAKQBEYVCCQL-QGZVFWFLSA-N	460.513	2.876	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302760	LXBCICJKDJHDRC-HDLZPDMHSA-N	462.568	2.717	30	40	JFEB	
COc1cc(OC)c(OC)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	8427427	RDIHKRVFOXHTOG-BUVRLJJBSA-N	465.514	2.924	30	40	JFEB	
N#Cc1ccc(Cl)cc1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21	12978764	AHQFKPNTCAAWOQ-UHFFFAOYSA-N	474.926	2.933	30	40	JFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccncc1	20219714	WMFNMVCALMXFCR-HXUWFJFHSA-N	454.527	2.733	30	40	JFEB	
Cc1ccc(N2CCN(S(=O)(=O)c3nnc(/N=C(\O)c4cccc([N+](=O)[O-])c4)s3)CC2)cc1	20486220	PPVPRVJBXANZTM-UHFFFAOYSA-N	488.551	2.902	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Cl)c1	102800106	UGEMQLFVTWLEIH-LFVOPCPISA-N	478.954	2.658	30	40	JFEB	
COc1cc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])o3)NC2=O)c(OC)cc1Cl	16194763	IMMZQAJPEJXFMR-CSLHCHJMSA-N	481.874	2.809	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C	20219162	WFZKXWBKJFMEPI-QFIPXVFZSA-N	481.549	2.637	30	40	JFEB	
N#Cc1ccc([C@H](c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	23968251	FXINELQUOCZTDS-AREMUKBSSA-N	492.583	2.950	30	40	JFEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	100446497	JVCYNTAMPNYHQF-OAWJJLAXSA-N	490.512	2.603	30	40	JFEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408535239	NHFNQEMBGYLMNC-HNNXBMFYSA-N	491.241	2.679	30	40	JFEB	
Cc1[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc1Cc1ccccc1	8719900	STORWYULWGJRFW-UHFFFAOYSA-N	495.630	2.806	30	40	JFEB	
CCN(CC)c1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1	8996707	FFUAGEHHJKQWFF-WGOQTCKBSA-N	459.554	2.774	30	40	JFEB	
COc1cc(/C=C/C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc(OC)c1OC	14729863	BWKWEIWHNGXQRX-VOTSOKGWSA-N	479.541	2.683	30	40	JFEB	
CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	21187747	HPQCXZBPPTVWNK-XQNSMLJCSA-N	477.564	2.859	30	40	JFEB	
COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C[C@@H]2CCCO2)ccc1O	21334110	BIEQZHWLURSEKC-HUYZKIOFSA-N	468.535	2.697	30	40	JFEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cn4ccccc4c3C#N)cc2)C[C@@H](C)O1	32895403	BCYYAJZHDPUONI-CALCHBBNSA-N	453.520	2.966	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101287030	VMSJRNWINJJRBI-AYWGPLOBSA-N	493.516	2.914	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101313126	BWVHGFFFBRRXBY-KEGCWDNTSA-N	489.413	2.922	30	40	JFEB	
CSCC[C@@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)O	8861630	DCWDWEJUDOTTMO-MRXNPFEDSA-N	482.587	2.949	30	40	JFEB	
COc1ccc(CCN(C)C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OC	9540159	WKYHFEKTEQSPOH-JXMROGBWSA-N	468.506	2.872	30	40	JFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12523490	PUZQOAWKYQSQMV-SFHVURJKSA-N	484.578	2.585	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	17782075	KXJNVASTHYNKNF-GLEDVZQVSA-N	459.549	2.899	30	40	JFEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc1[N+](=O)[O-]	31937183	AKRZFXBJHKFAII-AQZBTXAHSA-N	498.499	2.966	30	40	JFEB	
N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1	77263739	SERJIDAYUACJFH-PFBJBMPXSA-N	466.541	2.990	30	40	JFEB	biogenic,in-vitro
C#CCOc1c(Cl)cc(/C=C2/SC(=S)N(CCN3CCOCC3)C2=O)cc1OC	96930778	BTJCUBAUTDTGHX-GHRIWEEISA-N	452.985	2.894	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C	102931635	IHQRQMYAVUSLGP-MOBKVPTQSA-N	451.523	2.543	30	40	JFEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)O	409073479	PTIZCMJNMWFGLV-UFWORHAWSA-N	486.222	2.903	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1	12525725	WCHIUPKHAAPRKV-QFIPXVFZSA-N	463.563	2.598	30	40	JFEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895828	JFMPXRVWYKHLIK-OLRQPGBRSA-N	465.528	2.872	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	102440058	VAIXBDMHXAZHTI-ZHHPLPSFSA-N	496.560	2.856	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102700009	AIOCNYOQJVVAJT-BCTIHFFESA-N	489.933	2.735	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	138227017	AFIOBPIOKYHVCJ-JBZDTAIVSA-N	471.506	2.608	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1OC	8384542	YWRGPFJDUYPLQE-OAQYLSRUSA-N	456.495	2.597	30	40	JFEB	
Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cccc1[N+](=O)[O-]	9280890	FUZPKOOFMJLOFS-DWHKOGMCSA-N	498.499	2.966	30	40	JFEB	
COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1	13136524	RDRBSFWZTUVROA-SIHNDCSESA-N	498.605	2.996	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c(C)n1	13689199	SPMRXRUQDNUOGW-FQEVSTJZSA-N	456.930	2.657	30	40	JFEB	
N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	16689723	BVJWFFDZFNFNHX-SFHVURJKSA-N	474.970	2.900	30	40	JFEB	
COc1ccc(C(=O)/C(C#N)=c2\s/c(=C/c3ccccn3)c(=O)n2-c2ccc(OC)cc2)cc1	96940751	QNWDYVMJASULBS-UMIMOJHWSA-N	469.522	2.697	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1OC	102708816	YUFGQQSABYSGMR-ZBMNEDONSA-N	460.577	2.657	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccccc1F	409406098	PXBAHCCQEWBQFC-PCNTZYQVSA-N	463.465	2.993	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2c(oc3ccccc32)c1=O	8704772	PLIORQLCKPADAX-UHFFFAOYSA-N	481.534	2.707	30	40	JFEB	
C=CCn1c(SCC(=O)NC(=O)NCCCOC)nc2sc3c(c2c1=O)CC[C@H](C)C3	9508987	DQPFAJWECXCOQY-ZDUSSCGKSA-N	464.613	2.723	30	40	JFEB	
COC(=O)c1ccc(N/N=C/c2cc(I)c(OCCO)c(OC)c2)cc1	13914425	OAJFBWFESDIGDY-RGVLZGJSSA-N	470.263	2.904	30	40	JFEB	
C=CCN(CC=C)[C@H](CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)C(C)C	23074872	DDXBISAKAPOUJA-HXUWFJFHSA-N	452.577	2.726	30	40	JFEB	
COc1ccccc1NS(=O)(=O)c1cccc(N/C(S)=N\CCN2CCOCC2)c1	25194543	YRNDZBJRMBHXSJ-UHFFFAOYSA-N	450.586	2.526	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32507014	HODBBEFBMDXARC-NSARFRHESA-N	460.577	2.856	30	40	JFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101303579	ABDQLHXRZDLYPM-YRUMVWCYSA-N	474.004	2.775	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)c1	102860307	UMIAMSDBLWWINZ-ZZIWUOEGSA-N	490.560	2.795	30	40	JFEB	
C=CCOc1c(I)cc(I)cc1/C=N\n1cnnc1	408979231	QGMVBXWLENJHJM-FMQZQXMHSA-N	480.047	2.934	30	40	JFEB	
COC(=O)C[C@H](c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O)c1coc2ccccc2c1=O	1081803857	GSRSROYDNMSZEZ-RSZPVBOMSA-N	477.469	2.942	30	40	JFEB	
C#CCOc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(S(N)(=O)=O)cc3)c2C)c1	1146478168	NVZACAHBLRSUNR-UHFFFAOYSA-N	452.536	2.720	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@H]2c2nc3ccccc3s2)CC1	8901499	GWVDUCFMYQRYIJ-FQEVSTJZSA-N	495.630	2.838	30	40	JFEB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccc(C#N)cc1)n2CC(C)C	9126664	PIHRFDFSAAHVEI-UHFFFAOYSA-N	451.527	2.890	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2Cc2ccccc2F)n(C)c1=O	12525562	ANVULLCZFGRDSO-BHGWPJFGSA-N	485.317	2.830	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCN(c3nc(S)c(C#N)c4c3COC(C)(C)C4)CC2)cc1	18155454	MNLAFHATGKAVGM-UHFFFAOYSA-N	458.609	2.913	30	40	JFEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OC	59522980	HYUAPNRTTDEMBD-FOSRRJHRSA-N	478.527	2.856	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(Br)cc3)n2Cc2ccccc2)n(C)c1=O	62825032	FOTILERLLQFSHM-FMCGGJTJSA-N	467.327	2.691	30	40	JFEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N\c3ccc(I)c(C)c3)c2=O)cc1	100967368	IXRZYFKLEWPURY-FBHDLOMBSA-N	477.258	2.904	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102539848	ONVSXWYRLPPIED-HOGKFDNTSA-N	481.505	2.666	30	40	JFEB	
Cc1nc(Nc2nc(C(=O)NCc3snnc3C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294910	VXTKPKIGHCKIDR-CQSZACIVSA-N	469.600	2.778	30	40	JFEB	
N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc(=O)c2ccccc2[nH]1	3216683	KXJYCLIACZATQI-LJQANCHMSA-N	450.520	2.978	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	9241412	SZDKIYQSQUKPMN-GOSISDBHSA-N	475.567	2.926	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(OC)c(OC)c2)cc1	13607639	XOEMTVYRSXCRJP-SDJKLXFNSA-N	476.576	2.623	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508214	DYVRNTQTQDFUOD-CZHUJUOQSA-N	464.952	2.913	30	40	JFEB	
O=C1C(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)=CO[C@@H]2C=CC=C[C@H]12	100393959	SMVDVPUQMYLKDL-LMDFLPLLSA-N	477.542	2.509	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1OC	101312537	LLRXCGYQJGOUTJ-ZBMNEDONSA-N	460.577	2.856	30	40	JFEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	8872683	HTHGVSLQSKDCME-HYARGMPZSA-N	450.459	2.815	30	40	JFEB	
CCOc1cc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	8974905	ISPRVHSRODVEHE-JYTLGYECSA-N	477.402	2.868	30	40	JFEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC	9260179	ROEJFHUYLWFZPP-XYOKQWHBSA-N	484.315	2.677	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1C	9557505	YSCFOLRZSWDBJF-MRDQGFSESA-N	462.502	2.892	30	40	JFEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1	23147633	SGXMLFNTZSFTHB-UHFFFAOYSA-N	469.561	2.985	30	40	JFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc1	31892179	PQMFQHAMBKQYTE-HXUWFJFHSA-N	463.962	2.958	30	40	JFEB	
C#CCN(C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)[C@H]1CCS(=O)(=O)C1	72273688	KCTNPQFWZVPSBF-YSESTWPTSA-N	460.559	2.656	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)c1	102860303	UMIAMSDBLWWINZ-UVDRRRQGSA-N	490.560	2.795	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C	102931638	IHQRQMYAVUSLGP-HOGKFDNTSA-N	451.523	2.543	30	40	JFEB	
C=C(C)CN(CC)C(=O)C1CCN(C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1	199426756	MPPSSCQKVNOTOD-QHCPKHFHSA-N	494.548	2.844	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC(=O)O	409071168	IHNNNSCOFLSGMO-XDHOZWIPSA-N	480.473	2.952	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc([N+](=O)[O-])c4)n(C[C@@H]4CCCO4)c3nc12	9222379	FNFRZOSJPCSGIY-WCLIKLPVSA-N	484.472	2.658	30	40	JFEB	
C=CCn1c(C)cc(C(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1C	9980974	VPXBDOJMCCNUDT-UHFFFAOYSA-N	469.563	2.878	30	40	JFEB	
Cc1sc2nc([C@H](C)OC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)[nH]c(=O)c2c1C	13095809	ILDBQQMYFVQXKP-LBPRGKRZSA-N	460.537	2.711	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N[C@H]4CCS(=O)(=O)C4)c3)c(=O)c2c1	20716494	CUBSNNBGEIIRTP-SFHVURJKSA-N	467.547	2.566	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1OC	101309834	FSELSQGTYBODSR-RUILCHJGSA-N	464.609	2.532	30	40	JFEB	
O=C1COC(O)=C1[C@@H](C1=C(O)COC1=O)c1ccccc1N1CCN(Cc2ccccc2)CC1	101370133	RBKREVHWBNOTIF-JOCHJYFZSA-N	462.502	2.830	30	40	JFEB	
C=CCOc1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	223233526	FPBVBGUOCPAOFD-UHFFFAOYSA-N	460.552	2.852	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409354135	YWKNEAUZDOWOGL-UHFFFAOYSA-N	469.498	2.962	30	40	JFEB	
Cc1cc(C)n(CCCNC(=O)c2csc(Nc3nccc([C@@H]4CCCN4CC#N)n3)n2)n1	585294923	VYVRTPJMRFMHID-IBGZPJMESA-N	465.587	2.971	30	40	JFEB	
Cc1cc(C)nc(N/N=C/c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)n1	9465314	PAKHDDGPYGBIRT-BUVRLJJBSA-N	468.583	2.968	30	40	JFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3	9662395	XDILKIMRVGAOND-UHFFFAOYSA-N	461.434	2.698	30	40	JFEB	
CN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)CC1	12421306	DCSOFALTVNAVCQ-UHFFFAOYSA-N	463.563	2.712	30	40	JFEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc(F)cc1	14404289	UMXCRVNGHIRHOC-JOCHJYFZSA-N	481.553	2.737	30	40	JFEB	
CC1CCN(C(=O)C(=O)N2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCCC4)CC2)CC1	20649667	DJJMCJJZTVEZKO-UHFFFAOYSA-N	461.566	2.999	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	33766411	DEHSQVCXKKTBII-OACQNMCBSA-N	473.522	2.889	30	40	JFEB	
Cc1cc(C)n(-c2ccc(/C(N)=N\OCC(=O)Nc3cccc(I)c3)cn2)n1	62566711	PIVDZIHZVXGXJX-UHFFFAOYSA-N	490.305	2.764	30	40	JFEB	
C/C(=N/O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\O)C2)([N+](=O)[O-])CC[C@@]1(C)O	104252934	CQBLHBRWIJWRDM-JPANTXCOSA-N	458.512	2.600	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)c(OC)c1OC	8876256	YGBIIJAHARBWNP-LYFUXTGPSA-N	485.489	2.933	30	40	JFEB	biogenic
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3CCC(C(=O)O)CC3)ccc21	9452289	YXSFJCWNJYEKHZ-FBHDLOMBSA-N	451.431	2.734	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2Cc2cccs2)n(C[C@H]2CCCO2)c1C	21738264	UTRGTYGAQPLANV-OAHLLOKOSA-N	457.585	2.983	30	40	JFEB	
CCCCCCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	95551235	FWMKLRDPOVQNDG-UHFFFAOYSA-N	482.629	2.735	30	40	JFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	100973156	DTYMKKPXCVTOHK-NXHAUGRDSA-N	453.567	2.794	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1	102561791	HURLQWGYDHNPOE-UYTDBDHRSA-N	452.326	2.941	30	40	JFEB	
CCN1C(=O)[C@H](CNc2cccc(CCN3CCCC3)c2)S[C@H]1[C@H](C#N)C(=O)NCC(F)(F)F	253476170	WFZRONKPJVZNAO-DXIQSLLYSA-N	497.587	2.845	30	40	JFEB	
Cc1cc(C)c(C#N)c(SCC(=O)NN2CC(=O)N(c3cccc(C(F)(F)F)c3)CC2=O)n1	642573	VHRAKNYNRLLUET-UHFFFAOYSA-N	477.468	2.588	30	40	JFEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccccc3)n(-c3ccccc3)c2=O)cc1	9909746	BWLOJNOJFQTRQI-QCKPYFJXSA-N	467.550	2.727	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)cc1	17207348	NMSURMJGTXUVRE-NRFANRHFSA-N	488.562	2.560	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	20169153	UAODTNFPIIUOGT-JBZDTAIVSA-N	473.522	2.594	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1	100894577	LLNQAVVFXKRRCO-GLEDVZQVSA-N	461.565	2.741	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101313123	VYQOWULXXAIKSN-AJEYVEAUSA-N	475.386	2.532	30	40	JFEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1	108056422	YCZSHAZFDDRTNR-WSDLNYQXSA-N	454.422	2.651	30	40	JFEB	
CN1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)C1	118915711	FMTCXQTXVCANEY-WAOCWEDWSA-N	487.637	2.674	30	40	JFEB	in-vitro
COC(=O)COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406462	JZEAHMBKFSTZCM-VUKUWZNJSA-N	467.703	2.795	30	40	JFEB	
CN1C(=O)C(=NNc2c(Br)cc(Br)cc2Br)C(=O)N(C)C1=O	4292796	HYGZSYYUAUNPGL-UHFFFAOYSA-N	496.941	2.792	30	40	JFEB	biogenic
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(I)cc1	9113284	NAFXEPXBYNVQRK-UHFFFAOYSA-N	469.304	2.762	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(OC)cc2OC)cc1	9374527	ZAPFNNMJLKSNHP-QFIPXVFZSA-N	471.506	2.690	30	40	JFEB	
N#Cc1ccccc1COc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1I	38200251	FLFFCNYIMLCHMS-MRXNPFEDSA-N	471.258	2.918	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1Cl	102527723	UFBJRTUNBDLEIO-MRJHHRETSA-N	471.941	2.888	30	40	JFEB	
COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409291614	DFXUPSZQFXJROM-UHFFFAOYSA-N	479.718	2.876	30	40	JFEB	
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803621	RSRXHZQLQQKJCG-RBYWHNRPSA-N	455.463	2.550	30	40	JFEB	
CCOc1ccc(S(=O)(=O)N/C(=N/c2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1	9097311	OFHRGTQDFQQCAO-UHFFFAOYSA-N	459.549	2.790	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2scc(C3CC3)c2c1=O	9119935	KPXUZIVNWGPXBD-UHFFFAOYSA-N	476.605	2.900	30	40	JFEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309672	BKXWTSNVPCYDNU-VNNXKYKESA-N	470.878	2.825	30	40	JFEB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3Cl)c2=O)=C(C#N)[C@@H]1c1ccccc1Cl	13686311	ZIHVLAOVSVRXDL-LTXFRBGYSA-N	484.364	2.817	30	40	JFEB	
COC(=O)[C@@]1(N2CCOCC2)C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1	20025582	JOMBKMPTSWUTPN-HSZRJFAPSA-N	456.882	2.583	30	40	JFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	138610490	CNDJODCFGSDQDQ-FOPRYUNUSA-N	473.522	2.976	30	40	JFEB	
CC1(C)OB(c2cc(O)c(I)cc2I)OC1(C)C	232321838	NLLLRYGYSHUXHO-UHFFFAOYSA-N	471.869	2.901	30	40	JFEB	
CSCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	575447800	YMLFSOGLWKCMEQ-RPPPWEFESA-N	450.597	2.696	30	40	JFEB	
O=C1N/C(=N/S(=O)(=O)Cc2ccccc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21	12559223	IPCIBLCSEDXTPX-PFONDFGASA-N	478.349	2.861	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@]23C(=O)N(CC)c2ccccc23)cc1	24147388	GQLQUZGZKVKUBW-SANMLTNESA-N	463.534	2.746	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)cc1OC	250393348	FSELSQGTYBODSR-XLZONJNXSA-N	464.609	2.532	30	40	JFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	10326311	BOMWXXXTPVTSSX-CBZJRKILSA-N	472.497	2.982	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OC)c1OCC(=O)O	14133076	HIHGPSTZZSFNKK-GZTJUZNOSA-N	450.447	2.862	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20176415	HUTWLTKAGAWUQW-ZKYUUJBMSA-N	457.523	2.888	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)c1	31936776	KSXIWFLQGCUCEX-NHKAQBEXSA-N	499.527	2.767	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408815402	QDSSUYOTEAANEN-RNHBDSLOSA-N	476.529	2.949	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8859884	KHLSFADOAFMCII-HSZRJFAPSA-N	482.533	2.623	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCOCC1	12421290	PGRSTMAQCAEZIO-UHFFFAOYSA-N	450.520	2.797	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20609379	DEHSQVCXKKTBII-GCKAQTDUSA-N	473.522	2.889	30	40	JFEB	
C=CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nc2ccccc2c1=O	24758371	HQMJDABIZIRTMZ-UHFFFAOYSA-N	464.591	2.823	30	40	JFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	101252389	HLDSFYHUBHTPNC-XTDINYQCSA-N	488.493	2.875	30	40	JFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	251115790	DBLZMVSNLDNBEL-NYUBLWNDSA-N	451.313	2.947	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@@H](C)C(=O)OC	409408772	ZHMLUTKJDUWSJF-YMJGMLMDSA-N	491.338	2.929	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	9271681	XYYHVGUKTUYPPV-JBCNATCCSA-N	469.538	2.871	30	40	JFEB	
Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9305957	UFDWDPUQKYGNAJ-PZABIXNFSA-N	453.586	2.510	30	40	JFEB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	12907372	GTKSHWVLJKMBLF-UHFFFAOYSA-N	456.344	2.996	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cc(C)c(C(=O)OCC)s2)nnc1[C@@H]1CCS(=O)(=O)C1	24789869	KMAPXHRXRLLWTI-CYBMUJFWSA-N	484.625	2.644	30	40	JFEB	
CSc1nc2nc(C)c(CC(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c(C)n2n1	36834671	QYSZNPYWEKSITL-UHFFFAOYSA-N	493.572	2.533	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102009400	HUTWLTKAGAWUQW-YFZFPPMRSA-N	457.523	2.888	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	102437670	PICARNUASGIMEM-SBXHHDGASA-N	479.577	2.905	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	102487810	WWOXSQCFGPLBSZ-AYWGPLOBSA-N	465.550	2.515	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	102861981	DEHJUBIHAXNTLM-ZHHPLPSFSA-N	466.534	2.766	30	40	JFEB	
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1	102978170	QCJVYOJMWWGDQD-UHFFFAOYSA-N	465.560	2.854	30	40	JFEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	409129884	LBUOBLQNNPZDIB-KPKJPENVSA-N	474.105	2.842	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1	2693478	WZIYQHBUMKNYAS-FQWPPLDYSA-N	474.538	2.890	30	40	JFEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9329804	NJUZKUMBZQWCGD-AREMUKBSSA-N	478.501	2.593	30	40	JFEB	
COCCCn1cc(C(=O)c2ccccc2OCC(=O)N2CCCCCC2)cc(C#N)c1=O	9578916	AJCUVGYAQWLVDU-UHFFFAOYSA-N	451.523	2.769	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3c(F)cccc3Cl)n2Cc2ccc(F)cc2)n(C)c1=O	96306659	HATSXDOJYVKRRB-KIBLKLHPSA-N	458.856	2.860	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1	102717794	KRMQDFQMHFXXGS-MRJHHRETSA-N	490.553	2.924	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	408759676	JKIZKQHLLZHHRU-KGENOOAVSA-N	475.504	2.983	30	40	JFEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCN3CCOCC3)C2=O)c1	9440278	ZPMCCDCDCUNCGJ-FPEJUQHSSA-N	498.605	2.996	30	40	JFEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)N1CCCC1	33741636	MNXKPDDPYKACEN-ZJTSRVKDSA-N	481.524	2.934	30	40	JFEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)ccc21	95478470	VGVBMFXHMJZUDR-QFIPXVFZSA-N	458.869	2.758	30	40	JFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1	2345778	OLUNTNPHTVIIGK-OAQYLSRUSA-N	464.566	2.871	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1	9030340	PQLGOGXYGPXIOV-FQWPPLDYSA-N	476.554	2.982	30	40	JFEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	16741198	WWJGCCPJDJQQBS-OJVXUPTESA-N	464.350	2.549	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1OC	32504676	KULAMLLUSLJQKM-FCKOFNPBSA-N	464.540	2.687	30	40	JFEB	
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12	100910816	AJSNFODMFXEQAY-BXWFABGCSA-N	498.413	2.679	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314406	RNWCVLJQWNGHCQ-MMTAYPJXSA-N	451.353	2.850	30	40	JFEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1	408859524	XSPDXZFTRAAIGL-MNJKBJKMSA-N	461.543	2.758	30	40	JFEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCC(=O)O	408928844	FGIRGBIQKLXWPY-VNTGNJGSSA-N	476.292	2.685	30	40	JFEB	
COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C\c3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1	8665125	DCCBULCOUKXNKQ-VCAAISMGSA-N	481.530	2.882	30	40	JFEB	
Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)nnc1-c1ccccc1	13147828	UUPRPNNMAJOEFH-UHFFFAOYSA-N	470.580	2.684	30	40	JFEB	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	226862806	KVZIXZXQGRVATL-UHFFFAOYSA-N	461.339	2.712	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	245229559	AUDLUJRNQFXMSF-XKWUTCFNSA-N	469.626	2.857	30	40	JFEB	
N#Cc1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCCC2	2325540	KYQUUXLZAPMMIF-UJAPCULTSA-N	458.543	2.930	30	40	JFEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(-n2ccnc2)cc1	9096783	ZRIUPKCTYJGIEY-XQNSMLJCSA-N	470.511	2.638	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCCC2)CC1	9738969	SCFCYOSBTHBBPL-UHFFFAOYSA-N	466.607	2.871	30	40	JFEB	
CC(C)c1ccc(-c2nnn(CC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)n2)cc1	32738494	KHHVAUYNOMMIGU-UHFFFAOYSA-N	467.555	2.573	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1	38855812	MSYSSTGMTGLHJR-LJQANCHMSA-N	463.943	2.812	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1	224741698	WMHATDZVDHRFPU-NSHDSACASA-N	458.587	2.627	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)NC1=S	59565729	IBFXYEPZAPVIJD-VMPITWQZSA-N	476.146	2.739	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CC1	14391668	QYLIYLKEWWOQKG-UHFFFAOYSA-N	486.500	2.957	30	40	JFEB	
CC(C)(CNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)N1CCOCC1	25606304	SDHZZHHKXXOJNF-UHFFFAOYSA-N	491.617	2.854	30	40	JFEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1	36357450	AFNSUJWYMNJEIQ-LJQANCHMSA-N	450.333	2.808	30	40	JFEB	
C#CCOc1c(I)cc(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])cc1OC	409309657	KMSDQQNQCMSWNL-PLNGDYQASA-N	469.191	2.592	30	40	JFEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(OC)c(OC)c1	2429611	WEGVHOHGSOBPQG-LGJNPRDNSA-N	458.478	2.840	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@]12C(=O)N(C)c1ccccc12	9557209	BODHONCBGHRVSK-WZQKQDCOSA-N	462.502	2.755	30	40	JFEB	
C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(I)c2)C(=O)NC1=S	16138329	VCHWLCVVLSTGPI-YWEYNIOJSA-N	493.120	2.572	30	40	JFEB	
C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)C(=O)Nc1sccc1C#N	22419154	QBNXDZJVLYNNPS-SECBINFHSA-N	454.537	2.745	30	40	JFEB	
C=C1C[C@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C	35270718	CFNGSKADTXWJDG-KURXHVBHSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1OC	101305879	PMECNNPAPAWHAO-ZZLOOYEUSA-N	460.577	2.856	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c1C	102865265	PSARUJBWYHGEEL-ASBZNUFUSA-N	457.502	2.931	30	40	JFEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1	408779964	OSSDIRSTZOTCHT-FOKLQQMPSA-N	460.899	2.586	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)c(OC)c1	4765265	WARRYKJXSVMSHX-ZFGLAFRWSA-N	487.549	2.982	30	40	JFEB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	5412197	ABBGHJJBHAIDHI-MYDTUXCISA-N	472.505	2.792	30	40	JFEB	biogenic,in-vitro
O=C(N[C@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	12174464	GKTZQQMPLGMDJG-JHXXZTPZSA-N	462.580	2.520	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4F)n(C[C@H]4CCCO4)c3nc12	13030501	PMFBTPTWOARKDX-LEYZRSIQSA-N	457.465	2.889	30	40	JFEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	20266948	ZRYRLKPIOFUOSE-DEOSSOPVSA-N	494.544	2.767	30	40	JFEB	
Cc1cccc(/N=C(\O)CN2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)cc3)CC2)c1C	21930531	LVZZGAHNALEPPT-UHFFFAOYSA-N	476.574	2.543	30	40	JFEB	
CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1cc(C#N)ccc1F	22865369	XLXRLWYTFSWBDB-SFHVURJKSA-N	497.342	2.736	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8835352	QDXMYCPXPSNWOP-HXUWFJFHSA-N	487.578	2.688	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	35898354	PTGJRCWJYMIUCT-RFVSGWPVSA-N	457.523	2.975	30	40	JFEB	
CC(=O)O[C@H]1O[C@@H](/C=N/N(C)C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O	38796952	IKFPDKZTSBDVRM-GDFZQLKCSA-N	484.549	2.924	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314411	RNWCVLJQWNGHCQ-IEFMBFDVSA-N	451.353	2.850	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102930820	OGLDNQHYPIFIKC-UVDRRRQGSA-N	490.560	2.795	30	40	JFEB	
N#Cc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408534477	MCMDKIYELNOBJI-AWEZNQCLSA-N	458.215	2.764	30	40	JFEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	408854838	JXHWFQLJDBFHSM-WOJGMQOQSA-N	460.442	2.831	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl	3254051	SLCNRCOBOSANBV-UDWIEESQSA-N	483.959	2.590	30	40	JFEB	
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc2c3c(cccc13)CC2	59417929	KUDQLCKBJNUMMF-STBIYBPSSA-N	459.554	2.633	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408815399	QDSSUYOTEAANEN-FQWPPLDYSA-N	476.529	2.949	30	40	JFEB	
CC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)NC1(C#N)CCCCC1	12914206	OQSCGJXSROVWCO-GOSISDBHSA-N	464.906	2.888	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1	13127211	JZQXVZRVJXNGRH-OAQYLSRUSA-N	472.563	2.942	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	20064635	XMTKUFZLNPVYKI-QHCPKHFHSA-N	465.550	2.672	30	40	JFEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(CCN3CCOCC3)CO4)C2=O)cc1OC	22806737	PGOJVXZLEVXECG-UCQKPKSFSA-N	452.507	2.804	30	40	JFEB	
COc1ccccc1C(=O)/C(C#N)=c1\s/c(=C/c2cnn(C)c2)c(=O)n1-c1cccc(C)c1C	96940713	FGODKTZZONROSL-ABROSQJKSA-N	470.554	2.644	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318566	WZYCNFVYDKNGLZ-LCQAGCGISA-N	490.603	2.552	30	40	JFEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	833611	FATPEDPTWKMGDI-NHFXJNLRSA-N	491.594	2.763	30	40	JFEB	
O=C(c1ccc(Cl)c(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccc2)CC1	2688673	DAGKVQFRDHNEHB-WOJBJXKFSA-N	491.038	2.792	30	40	JFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1	12773262	GOVHCHOKUKXMKY-INIZCTEOSA-N	493.632	2.689	30	40	JFEB	
CCOc1ccc(NC(=O)/C(=N\N)[C@H](C(=O)OC)c2nc3ccc(Cl)cc3nc2O)cc1	17216145	NENMRBJMLICCCH-OHYMYOQYSA-N	457.874	2.598	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)n(-c2cccc(F)c2)c1C	22924328	DUFRGAJOKYPHCK-UHFFFAOYSA-N	480.588	2.674	30	40	JFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCN1CCOCC1	102521284	NOZOZGHDAQLYTC-LFVOPCPISA-N	457.552	2.522	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1	102741243	JQOVCKXQUMWJBE-NHFXJNLRSA-N	456.470	2.604	30	40	JFEB	
C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1/N=C/c1ccccn1	105773284	KUSOAJYGDNKRQG-PTJDECILSA-N	453.524	2.948	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1C	4039246	UEOCAYKAVXNGBB-HXUWFJFHSA-N	454.527	2.733	30	40	JFEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1	9579790	AKYYOUDPKZNYCA-HXUWFJFHSA-N	488.592	2.755	30	40	JFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1	13608990	FPVKQAHUOTVZSZ-UHFFFAOYSA-N	456.520	2.563	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)c(=O)c2c1	20732006	SBGWEFQYBVHBDN-GOSISDBHSA-N	467.547	2.566	30	40	JFEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc([N+](=O)[O-])c1O	39774227	HRSREYNSLGKOLC-HYARGMPZSA-N	456.507	2.921	30	40	JFEB	
COc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)c(OC)c1OC	102411238	LVFKGVZKCGFYNY-VVQFAHMNSA-N	468.535	2.992	30	40	JFEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409355274	BZXQEFZXHOENIG-NSHDSACASA-N	493.257	2.529	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	9069490	JHEJFTNJLQVSJV-HOGKFDNTSA-N	470.522	2.831	30	40	JFEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N3CCC[C@H]3CO)ccc2C1=O	12902796	JXLMHDDUTZTWCK-CUOULEQJSA-N	469.490	2.691	30	40	JFEB	biogenic
COc1cc2c(cc1OC)/C(=C/C(=O)C1CCN(S(=O)(=O)c3ccccc3F)CC1)NCC2	13576513	KCBMCIGAQLXSKV-HKWRFOASSA-N	474.554	3.000	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1cccs1	18227838	MAQVEKPDBOQGRC-AYAKEVCGSA-N	465.578	2.960	30	40	JFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639591	BDWDZSBWQAAXTG-HJUNTIBCSA-N	478.377	2.939	30	40	JFEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccc(C(N)=O)cn2)CC1	32916299	VWGIEMJNFSSKGW-HNNXBMFYSA-N	452.584	2.532	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102564252	PBZPRZZJFDQHAV-SELCWUDQSA-N	491.294	2.788	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	409409063	MKGVDKULHNLVQM-YKTUVVHCSA-N	460.442	2.784	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(CCNC(C)=O)cc3)nnc12	8747576	JCMPZCQNZFOCCH-UHFFFAOYSA-N	461.547	2.884	30	40	JFEB	
N#CCn1c(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)nc2ccccc2c1=O	9375932	FXHXGLYKNCLYKX-UHFFFAOYSA-N	477.525	2.769	30	40	JFEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\CCc3ccc(OC)c(OC)c3)NC2=O)c1	12781129	ABZSGYJIOREEHH-FQEVSTJZSA-N	473.551	2.880	30	40	JFEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)CC1	19893023	ZUVKJBINOJHOPH-FXBPSFAMSA-N	482.587	2.956	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409035790	QFPRNUIQEWKRJG-FVIVVMBBSA-N	488.565	2.819	30	40	JFEB	
COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(N)=O	409225870	RUQOHHFHZYFUST-UFWORHAWSA-N	455.208	2.823	30	40	JFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12	2249438	DRMGHLCRRKSSIJ-CCVNUDIWSA-N	492.536	2.841	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	9275302	PQKMEKDVCMUOKG-MRJHHRETSA-N	469.494	2.985	30	40	JFEB	
C=C(C)CN(CC)C(=O)Cn1c(=O)/c(=C/c2c(OC)ccc3ccccc23)s/c1=C\C(=O)OCC	14356448	PSUQUAKZDFWZOE-REWGPEIWSA-N	494.613	2.669	30	40	JFEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1	23880161	ANSWONNSQFZUSN-IBGZPJMESA-N	483.525	2.963	30	40	JFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F	2335606	ACBQVTXYPJOGLH-SZNDQCEHSA-N	451.445	2.777	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	17993847	FVKIVRSSKARWSE-HSZRJFAPSA-N	494.544	2.782	30	40	JFEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413558	RQQKQGQFEXWABZ-QVKFZJNVSA-N	451.431	2.901	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310809	XNRWXAYMQDMTDO-LHUFXSHWSA-N	467.613	2.820	30	40	JFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCN1CCOCC1	102729148	UEIGRVBYHQOJOI-NXLSWJSLSA-N	494.544	2.610	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	102863698	GAAMFUFXICQFGQ-PGVNHDJNSA-N	476.533	2.721	30	40	JFEB	
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	524731291	RSRXHZQLQQKJCG-FPXKJXHESA-N	455.463	2.550	30	40	JFEB	biogenic
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9041280	QILCVWBSVWLCDM-QFIPXVFZSA-N	476.533	2.959	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	9072749	WIPYLHDPVPAQDQ-FQEVSTJZSA-N	484.509	2.856	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9087530	JTMPKPFSGAYEAF-XGCWNURASA-N	490.512	2.736	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	13722411	PHINJTFRYPMKRX-OAQYLSRUSA-N	454.527	2.641	30	40	JFEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24147363	BXRUYEBOSQTWJT-RUZDIDTESA-N	451.498	2.876	30	40	JFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)cc1	26080506	CNLYNAXNXSFWGA-UHFFFAOYSA-N	470.547	2.553	30	40	JFEB	
N#Cc1cnn(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)cc2)c1N	32815050	FGHVCRTZXMDTJH-UHFFFAOYSA-N	486.504	2.644	30	40	JFEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21	100910828	XQLGFDHONDELJD-FRQCXROJSA-N	499.306	2.967	30	40	JFEB	
C[C@H](O)[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	217339750	OLTUSUQAQZSEMW-BKUDGYGESA-N	462.587	2.633	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc(C)c(C)c3C(=O)OC)cc2C1=O	3568913	JDEKWPNKEQCSFC-UHFFFAOYSA-N	456.476	2.729	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1C	9270790	AIARRRIBVFDYOO-FQEVSTJZSA-N	463.494	2.678	30	40	JFEB	
Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9305956	UFDWDPUQKYGNAJ-MXGJDTRZSA-N	453.586	2.510	30	40	JFEB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)C2=O	9316747	VUWVFPQOFKWETI-QKFKETGDSA-N	472.567	2.871	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(C)c(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1	9530152	BKODQZJYOBGHFP-NHCUHLMSSA-N	473.620	2.856	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	20169200	ZVMZAFXRCUUXLX-YHJVDBJQSA-N	472.494	2.788	30	40	JFEB	
COc1cc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc(OC)c1OC	35311292	HEUUSRNWNZDYHI-UHFFFAOYSA-N	450.451	2.703	30	40	JFEB	
C=C1[C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C3=C(C(=O)[C@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	68601753	ANOWPNYPPUNRPF-IGTLWRBESA-N	472.534	2.878	30	40	JFEB	
Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2ccccc21	100812420	JNBHLHQOUYWSET-FLFQWRMESA-N	453.549	2.799	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309273	YWZJKDBWBVCEFN-KSWXUPCASA-N	490.603	2.947	30	40	JFEB	
CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311282	BPPNLFQGQZAVDO-ONDOHLBJSA-N	477.402	2.868	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1C	102932494	WWYSYSWFTOIJNM-ASBZNUFUSA-N	457.502	2.931	30	40	JFEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	8739432	NMBPXULNFAWCPU-JOCHJYFZSA-N	451.523	2.781	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	8914313	SIIUTIWHABYEKQ-ZHHPLPSFSA-N	464.518	2.602	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccoc1C	9582953	AVERDNMPEUOQHX-UHFFFAOYSA-N	487.607	2.658	30	40	JFEB	
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)ccc21	12972717	NLJMPEOFXQONNF-HSZRJFAPSA-N	456.543	2.696	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1	19861530	DDWDKADYHIYZIP-RKOGDMNLSA-N	475.545	2.671	30	40	JFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N\[C@@H]1C[C@H]2CC[C@H]1C2	408536172	QDAJVCYTFYCEFK-GCSRZEOCSA-N	451.264	2.750	30	40	JFEB	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc3nonc3nc1Nc1cccc(Cl)c1)OCO2	408735172	KZYBVTUITRGAHJ-IFRROFPPSA-N	454.790	3.493	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc12	3516446	JZLNHELXMKTXAP-CQSZACIVSA-N	463.519	2.756	30	40	JFEB	
Cc1nnc(C)n1/N=C/c1cc(I)c(O)c(I)c1	13915595	SAJFPJAXWAYSII-LHHJGKSTSA-N	468.036	2.692	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(O)c1	20309816	OYMDNQOTVKTGNH-QFIPXVFZSA-N	470.522	2.948	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20444020	LMZYLBRLNPSKAL-HHHXNRCGSA-N	491.544	2.575	30	40	JFEB	
COCCNC(=O)[C@@H](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	20466472	UIZQZFUTXNTGSP-NFIYDPBHSA-N	455.599	2.879	30	40	JFEB	biogenic,in-vitro
CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4)cc3)cc2C1=O	36394696	CTRUTYOVTZGOSJ-UHFFFAOYSA-N	468.535	2.806	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1	102874979	HERJYNZFNCLJBH-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
Cc1nn(C)c(C)c1CCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293721	KXPXRSIHPREMMB-QGZVFWFLSA-N	479.614	2.703	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1	4042363	YULFPTJPCOSCSJ-FQEVSTJZSA-N	487.578	2.688	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	9291061	KLOXHDGYLYLAHP-CAYLLJQQSA-N	451.353	2.850	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20218922	CHETVAAFMQOBOM-JJNABOQBSA-N	452.507	2.988	30	40	JFEB	
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)CC1	100428813	JEJVBRIIQOQMPM-UHFFFAOYSA-N	455.599	2.909	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	101315795	JXCXJOFOHCPCSX-MMTAYPJXSA-N	451.353	2.850	30	40	JFEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	15188404	YKHVUZBACUBZFM-HUHXJTTESA-N	482.518	2.802	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c(O)c1	20309381	OXKGRHRIPMKYIS-QFIPXVFZSA-N	497.504	2.610	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1	32501567	CIXRFWAJSQJBAU-ZOSYWJFYSA-N	462.568	2.717	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)c1	102882601	QHEOWBWSTYEFJU-BUANBSPESA-N	490.560	2.714	30	40	JFEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C1=O	409129981	HWQWKBRLUBHWSA-NTEUORMPSA-N	453.289	2.868	30	40	JFEB	
CC(C)N1CCC(NC(=O)c2csc(Nc3nccc([C@@H]4CCCN4CC#N)n3)n2)CC1	585293404	GWRSZIXNPRWEIO-IBGZPJMESA-N	454.604	2.940	30	40	JFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	8827274	PTUSBBKVSQUNBT-GOSISDBHSA-N	472.523	2.579	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32501594	IZVXHFIBZOEZFM-UTBQXENNSA-N	462.568	2.717	30	40	JFEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413562	RQQKQGQFEXWABZ-VFNWGFHPSA-N	451.431	2.901	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	102703244	HYLYPZWNTHMNOH-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1C	9557595	JYIKODCSPGVWSO-AREMUKBSSA-N	462.502	2.915	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1	12042052	LLNQAVVFXKRRCO-QCLNCQLRSA-N	461.565	2.741	30	40	JFEB	
CC1(C)Cc2c(C#N)c(SCC(=O)NCCc3ccccc3)nc(N3CCNCC3)c2CO1	13692723	KHVRUYXZHXLCIU-UHFFFAOYSA-N	465.623	2.665	30	40	JFEB	
O=C(CN(Cc1ccco1)Cc1ccco1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	15448525	ZDAMGHAMXLVXDP-UHFFFAOYSA-N	456.524	2.984	30	40	JFEB	
N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	19010929	DWXLFISJNDORAV-UHFFFAOYSA-N	469.563	2.926	30	40	JFEB	
COC(=O)[C@H]1C[C@@H](O)CN1C(=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	118918567	RKYPLHATGRPXGA-NUMCQPLQSA-N	488.625	2.818	30	40	JFEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)c1	9529966	POZLDBSIKJBKEU-IRLDBZIGSA-N	484.647	2.755	30	40	JFEB	
CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9631163	LNLHLWOMQNEOBB-UHFFFAOYSA-N	474.539	2.527	30	40	JFEB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1	10263255	UONZNPSFYOCHPF-QGZVFWFLSA-N	483.546	2.732	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1[C@H]1COc2ccccc2O1	13120945	OQNFQOYFMUQTQE-GOSISDBHSA-N	464.507	2.877	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)c(OC)c2)cc1	16741478	GQZRWKRXVHARGV-JOCHJYFZSA-N	469.490	2.553	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	20175563	IAWPXPJCELJACP-OWOPXTPDSA-N	488.493	2.875	30	40	JFEB	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	26580581	JEUIMRUKUZDQPV-ROTLSHHCSA-N	467.873	2.869	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635327	RVFRWCLTNALPBT-QDVZPWOHSA-N	477.967	2.605	30	40	JFEB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](/C=N/N(C)C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	38796954	IKFPDKZTSBDVRM-XEUMKXTMSA-N	484.549	2.924	30	40	JFEB	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1	3312843	VBQCOHCUZCVMAG-UHFFFAOYSA-N	450.473	2.848	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9424338	XQGVZWBXZHJTEE-HXUWFJFHSA-N	456.451	2.581	30	40	JFEB	
COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)N2CCCC2)cc1	9950762	FYUPNXDMUKMXKU-DEOSSOPVSA-N	496.633	2.921	30	40	JFEB	
CC[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1CCc2ccccc2C1	29911041	KGVJXZISAWJFKT-DEOSSOPVSA-N	480.634	2.912	30	40	JFEB	
CCOc1cc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3OC)S2)ccc1O	2785297	IYCQWLGIVWZYQS-DOUQRPAJSA-N	472.523	2.758	30	40	JFEB	
Cc1cccc(N2CCN(C(=O)c3cccc(/N=C4\N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1C	9860418	YIFGWZASBLEVOG-RBBKRZOGSA-N	484.647	2.755	30	40	JFEB	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O	12469954	YFNQXFWZDSWJQG-ZXLZKYRFSA-N	452.301	2.809	30	40	JFEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1CC(=O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@@H]1C[C@H]3OC(C)=O	253503972	BDTDXIPXZDVGOC-FKVVVTPWSA-N	474.550	2.960	30	40	JFEB	biogenic,in-vitro
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408548976	ONXMLQGHWVKTHA-YBFXNURJSA-N	481.461	2.977	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	9096753	ZDOKERKCEGSCCA-CJLVFECKSA-N	461.544	2.908	30	40	JFEB	
CCn1c(SCC(=O)/N=C2/NCCS2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	9263944	FPFSBRUFBNTUNB-LLVKDONJSA-N	452.993	2.754	30	40	JFEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(/N=C4\N[C@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)c1	9529967	POZLDBSIKJBKEU-UNMCSNQZSA-N	484.647	2.755	30	40	JFEB	
CN1C(=O)[C@H](CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S/C1=N\c1ccccc1F	13880465	XFJWERHMQCHZHT-HGFVNXKRSA-N	470.526	2.888	30	40	JFEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=C1\NC(=O)[C@H](CC(=O)c2ccccc2)S1	16713277	DPZQEOOECWMXLU-HNNXBMFYSA-N	457.309	2.966	30	40	JFEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N=C1C	28615402	KCCYDEPJGDUYQC-AIMKKSDKSA-N	490.610	2.986	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(OC)c21	100910138	SUSKEPZMURYZNI-CGZGMLGNSA-N	499.614	2.884	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1C	102880125	JODBGTVJFKZPRR-HOGKFDNTSA-N	451.523	2.543	30	40	JFEB	
O=C(O)c1cc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)ccc1O	409377216	FTOITVNZHCYKBI-JJFYIABZSA-N	463.284	2.841	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	1814796	GIVOZZCUDXPQDV-FQWPPLDYSA-N	476.554	2.982	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	8744005	GXXXDWCTGCZZTH-MOBKVPTQSA-N	485.606	2.619	30	40	JFEB	
COc1ccc(OC)c(/C=N/Nc2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])c1	8762089	VYPGZXFJBLRCBQ-LPYMAVHISA-N	492.510	2.543	30	40	JFEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc3C2=O)cc(OC)c1OC	8791792	RDMACVGSFTVFHD-WQKFDGFASA-N	485.489	2.933	30	40	JFEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1F	13732403	ZQYDFRKTESAUFX-OAQYLSRUSA-N	458.486	2.991	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccncc1	16194102	YUQKPQMHRMXIHH-UHFFFAOYSA-N	467.507	2.830	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	102009531	RQIGHGYBKMDHIW-YIILKADPSA-N	473.522	2.506	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1	102798825	HRQYGWXJCSLVTG-JBCNATCCSA-N	490.553	2.924	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)c(C)c1	102864688	OBECWOKJAPWJLJ-ZHHPLPSFSA-N	466.534	2.766	30	40	JFEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cc(OC)c(OC)c(OC)c1	2417247	RLBMTOYDSDSGCP-UVHMKAGCSA-N	488.504	2.849	30	40	JFEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)sc2c1CCCC2	13117353	VDVUTDALDVEFFL-NRFANRHFSA-N	480.590	2.811	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1OC	102540681	IMKZHPMUFMMPAW-MRJHHRETSA-N	472.563	2.909	30	40	JFEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)c1	575421634	JHINQQYXQYKEPG-RPBOFIJWSA-N	495.626	2.705	30	40	JFEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	2249167	GXEXZJHUVSUDAL-PDGQHHTCSA-N	459.641	2.565	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	4761157	DKRLVVYTENGWHO-ZKYUUJBMSA-N	456.539	2.555	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc3C2=O)c(OC)c1OC	12885450	YGBIIJAHARBWNP-BYHQVZLYSA-N	485.489	2.933	30	40	JFEB	biogenic
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1	12913217	KKGPXOKLANOPNI-KRWDZBQOSA-N	456.568	2.679	30	40	JFEB	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=S)NCCN1CCOCC1	21540911	KIOHUCMUUKZCQJ-FSJBWODESA-N	455.415	2.677	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507782	FAWLKHRZHOUWQW-PTOKGBLOSA-N	478.979	2.908	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312707	SABSITNMEZBXFG-FYSZDROOSA-N	464.540	2.687	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1OC	102495326	NENOGGLEAOMOAS-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1	223292254	VBMBIDGDNNKGOZ-ZDUSSCGKSA-N	457.559	2.908	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	4042631	VVICLPIUTZZVAP-QFIPXVFZSA-N	452.507	2.614	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2	4762071	PDRSTMYNXAPFRQ-UPNLOYSTSA-N	485.533	2.997	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	4767008	FMUVUXYZCIMLHG-GMVOTWDCSA-N	472.494	2.706	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1	8836100	JYAABZUDGHBIPX-IBGZPJMESA-N	458.522	2.832	30	40	JFEB	
Cc1ccc(-n2c(CCC(=O)NCCCc3n[nH]c(N)c3C#N)nc3ccccc3c2=O)cc1	9670463	CUMPUESMQBKZKC-UHFFFAOYSA-N	455.522	2.553	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)n1	13731394	PJOMGVMCPYOQIG-HXUWFJFHSA-N	456.930	2.657	30	40	JFEB	
Cc1cc(C)nc(N/C(=N/C(=O)CN2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccccc23)n1	14671511	UOPJUZUBSWMGHA-UHFFFAOYSA-N	495.543	2.998	30	40	JFEB	
C[C@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C	15890190	XVGNCXGTKQLGAI-MRUIVCPPSA-N	458.463	2.815	30	40	JFEB	in-vitro
COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C[C@H]2CCCO2)ccc1O	21334113	BIEQZHWLURSEKC-DFNAIOPPSA-N	468.535	2.697	30	40	JFEB	
N#C[C@@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	25574718	RLXHAGQSCGFSBO-KDURUIRLSA-N	485.327	2.669	30	40	JFEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OC	409135064	PRUUOLUJRBCUEZ-GHXNOFRVSA-N	475.260	2.986	30	40	JFEB	
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]3C[C@H]4OC5(CCCC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]12F	1569985088	FLDUYPKFSAAGBK-KCSVCZFTSA-N	460.542	2.953	30	40	JFEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1	3207183	OVSBAFVCQFKIIW-UHFFFAOYSA-N	467.985	2.644	30	40	JFEB	
COc1cccc(CNC(=O)c2ccc(Cl)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1	9591279	REMPNOZICWEXNH-ZWKOTPCHSA-N	465.984	2.768	30	40	JFEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)OCC)CC1	23248265	SVIWDNQACAJIFM-UHFFFAOYSA-N	484.622	2.759	30	40	JFEB	
C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	31256782	KQEVUUQEFPWSMD-AWEZNQCLSA-N	450.923	2.684	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2OC)cc1	32506925	AANVFWJUOJNCQO-GOQWEPIVSA-N	476.576	2.557	30	40	JFEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1	36357656	XXUFVIZUCWPHGV-FQEVSTJZSA-N	453.886	2.594	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccncc1	9123740	ZYIXAQDJTCIYDT-ASBZNUFUSA-N	454.527	2.577	30	40	JFEB	
N#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)c1	9335496	RHBZMSRIIMLTSG-UHFFFAOYSA-N	496.457	2.768	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309268	YWZJKDBWBVCEFN-OWGFFVCZSA-N	490.603	2.947	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cnn1-c1ccccc1	102931058	MJBZAHPXZQTFMV-HOGKFDNTSA-N	462.506	2.528	30	40	JFEB	
N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)O)C1=O	408591690	JXWCELZVSYVEAF-LZYBPNLTSA-N	456.252	2.877	30	40	JFEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(=O)O	6906908	NVHBCWQGASDDHR-BUVRLJJBSA-N	469.546	2.770	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C	8981302	YYFQTCCHMUHTDM-OAQYLSRUSA-N	497.548	2.735	30	40	JFEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	13769108	GWXVDEDCRRCWBB-MOPHLQQOSA-N	469.541	2.900	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(I)c1O	15220012	AIRTUDLJZBLOBJ-WVRZTESPSA-N	466.275	2.927	30	40	JFEB	
O=[N+]([O-])c1cc(I)cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c1O	17187301	LCZSKHLJRWMJIU-APSNUPSMSA-N	481.655	2.871	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(O)c1	20309378	OXKGRHRIPMKYIS-JOCHJYFZSA-N	497.504	2.610	30	40	JFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1	25247949	AYPWSDFVGZRGJG-UHFFFAOYSA-N	476.580	2.600	30	40	JFEB	
N#C[C@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	25574724	RLXHAGQSCGFSBO-OALUTQOASA-N	485.327	2.669	30	40	JFEB	
C=C(C)COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(COC)cc(=O)c2O)cc1OC	96222414	QTWOIVXKDXKZGK-IBGZPJMESA-N	473.522	2.836	30	40	JFEB	biogenic
CCOC(=O)N1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)CC1	103745640	KCEYNHJGRSTLHW-CLCOLTQESA-N	469.519	2.714	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1	2678688	FFJGATZMESQZLW-GTVARFKMSA-N	467.528	2.934	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	35087354	VSJZTLKEAVEALE-XWRIVVANSA-N	457.523	2.888	30	40	JFEB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	40159213	SSRPUKKMNOEYRU-DNVCBOLYSA-N	461.565	2.529	30	40	JFEB	
COc1c(/C=N/Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	8872808	DFYSRJNNBUWVTB-LPYMAVHISA-N	495.456	2.723	30	40	JFEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	16779074	PZLILFOGOSDREX-WQVDJDJCSA-N	468.494	2.949	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	38204940	OMSVBNHOQILTBS-XDHUDOTRSA-N	478.545	2.929	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	102502706	NYPBFGDXBUMCEO-HFEWCJDKSA-N	478.524	2.844	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1O	408728043	ZKDOOTLYRVUBLE-PTBJXPHRSA-N	478.286	2.927	30	40	JFEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccccc2I)c1	5929082	LZZBOSRYEIRQLU-WOJGMQOQSA-N	488.376	2.862	30	40	JFEB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC#N	8690655	MMCAQUUICNHKMA-HWKANZROSA-N	467.522	2.949	30	40	JFEB	aggregator
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccco1	18201339	HJTUHAIGOGVUEC-CYBMUJFWSA-N	455.496	2.977	30	40	JFEB	
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	23995693	UTOCXZQFAXYCTM-FQEVSTJZSA-N	455.605	2.795	30	40	JFEB	
C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nnc1[C@H]1CCS(=O)(=O)C1	39996359	VVSUTTFGYIGFLE-LBPRGKRZSA-N	477.637	2.835	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1OC	101302058	LKVSBYIEEDYINV-CVGGIDTCSA-N	474.604	2.852	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	102863699	GAAMFUFXICQFGQ-OBVHCKHUSA-N	476.533	2.721	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1O	408728040	ZKDOOTLYRVUBLE-FVXASDCFSA-N	478.286	2.927	30	40	JFEB	
C=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1	2623435	AUYFYJHBYKZKIJ-UHFFFAOYSA-N	476.536	2.741	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	2640105	BWMQBUPBTQBCNW-OAHLLOKOSA-N	475.592	2.855	30	40	JFEB	
COc1cc(/C=N/N2C(=O)CS/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O	15224705	WALWWMIQJZLQLI-ALGVYFQASA-N	451.508	2.796	30	40	JFEB	
COC(=O)[C@@H](/C(=N/N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O	16957682	VRDYVBUXWBMQOP-SQMWUOCYSA-N	493.263	2.760	30	40	JFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8715766	LXNQVLQGHZYNAB-JOCHJYFZSA-N	452.507	2.701	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	8741466	LFZGDGPFNIJYQL-QHCPKHFHSA-N	463.534	2.947	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	9008301	JHEJFTNJLQVSJV-MOBKVPTQSA-N	470.522	2.831	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	20561199	AOQPAJRZSLJZRN-JBZDTAIVSA-N	473.522	2.506	30	40	JFEB	
C=CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccc(F)cc2)CC1	22929384	QZHMNFLWTJJSEY-HSZRJFAPSA-N	452.534	2.771	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	33834412	KDVNIXAUVRVGPH-RBQRDFNRSA-N	470.566	2.945	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	101288247	QQUCDYSDLVLZOX-ZHHPLPSFSA-N	463.534	2.790	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102525397	HEUGKOOLKFVNBQ-MOBKVPTQSA-N	464.518	2.536	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc(F)cc1	14404286	UMXCRVNGHIRHOC-QFIPXVFZSA-N	481.553	2.737	30	40	JFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3C(C)C)CC2)o1	31529412	OQEAOXSAVGWZAK-UHFFFAOYSA-N	452.540	2.586	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312786	WPCRVHKMWPJINL-XXDZYSKCSA-N	476.576	2.557	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	408902951	SPYNFTRUPLQHTE-LDADJPATSA-N	465.531	2.834	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2278317	BQEHJWSGAXKNIF-CNSVBDKNSA-N	466.515	2.575	30	40	JFEB	
COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	14250318	YXNYJJNWVAXSMQ-INIZCTEOSA-N	476.986	2.862	30	40	JFEB	
C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O	15709088	HUHZRKCFOAXIKG-QXMSTPFKSA-N	462.660	2.977	30	40	JFEB	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(O)c1	20309475	CVHPZAUMQMEEEN-JOCHJYFZSA-N	470.497	2.841	30	40	JFEB	
COc1ccc(N2CCN(C(=O)CO/N=C(/N)c3cccc(OCc4cccnc4)c3)CC2)cc1	58166780	XVYGJMGBNARRRV-UHFFFAOYSA-N	475.549	2.655	30	40	JFEB	
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@@H]1OC	170597655	NGYYJZPVJRGOGG-XFEVJDRUSA-N	468.550	2.653	30	40	JFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1	6243383	MVIVSSRJEHMYDN-OVBPWOOMSA-N	478.526	2.570	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1	9556822	CMYFBVSQXKAIBB-QYBDOPJKSA-N	462.502	2.973	30	40	JFEB	
O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	9860377	MAWHUJAZHRSJMD-WOJBJXKFSA-N	491.038	2.792	30	40	JFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	12416540	JPXSXXODEBZYSQ-WLGHQHAYSA-N	460.603	2.956	30	40	JFEB	
C=CCN1CCN([C@@H](c2ccc(OC)cc2OC)c2nnnn2Cc2ccc(F)cc2)CC1	22929363	MJCHIFNBMCRVIG-QHCPKHFHSA-N	452.534	2.771	30	40	JFEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCC2	34864618	YWRYNKYQVXQQSP-UHFFFAOYSA-N	465.000	2.707	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	102486445	BSOZPQSAFRCMFA-QZKVPLAPSA-N	451.475	2.865	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c(O)c([N+](=O)[O-])c1	408735913	YIGMHIRVLDDCFV-FBCYGCLPSA-N	471.777	3.378	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409407387	MKTRROBCNAFXBP-ZMPPFODHSA-N	461.858	2.720	30	40	JFEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1sc2c(c1C#N)CCCC2	2622315	WKRDALUHXQJRSV-UHFFFAOYSA-N	467.595	2.844	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	8914069	SLHLTMUTBNTJDA-SBXHHDGASA-N	494.544	2.610	30	40	JFEB	
N#Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	32664838	KRCFUFVEYCODAB-UHFFFAOYSA-N	455.458	2.842	30	40	JFEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1CC(=O)[C@@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O	100393141	BDTDXIPXZDVGOC-NNWOMFOKSA-N	474.550	2.960	30	40	JFEB	biogenic,in-vitro
COCCCn1/c(=N\C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102477889	HSFRVCNNOSOHLL-ANYBSYGZSA-N	463.444	2.885	30	40	JFEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102499390	PZMPHZJWEWJTPD-GHNGSUTGSA-N	455.379	2.790	30	40	JFEB	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257617614	XAEUKOBJPRGERY-YBIOQNDJSA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404385	GBLUKCAQANEAEG-SDLDRHLBSA-N	453.447	2.565	30	40	JFEB	biogenic
COCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21	1187472006	CUEOILOXVJZHLK-UHFFFAOYSA-N	494.588	2.526	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	4042634	VVICLPIUTZZVAP-JOCHJYFZSA-N	452.507	2.614	30	40	JFEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)cc1F	13945002	HOGBUXAIHPFUDI-UHFFFAOYSA-N	470.368	2.929	30	40	JFEB	
C[C@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc2S1	14129447	UQUBBHUXJGFHAA-SFHVURJKSA-N	470.620	2.782	30	40	JFEB	
COCCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102757184	IMPHMPXTJXTNFA-SLMZUGIISA-N	457.490	2.616	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1OC	102880117	CFSIDBNBOQMUMK-NHFXJNLRSA-N	458.536	2.519	30	40	JFEB	
COC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402891	GNSZIFYFIOLDDH-KUDNYVPYSA-N	467.703	2.795	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@H](C)C(=O)O	409408560	YLQIRIGNGNNYML-JNTCMIMUSA-N	477.311	2.841	30	40	JFEB	
COc1ccc(OC)c(/C=N/OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	9465040	LRCOQZHRZYJJFL-HZHRSRAPSA-N	461.540	2.868	30	40	JFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)c1	13016836	PTVSWWDRNMJWDR-ZDUSSCGKSA-N	465.325	2.545	30	40	JFEB	
CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2c1=O	13040464	TXXZXTLKSCULGY-UHFFFAOYSA-N	453.524	2.700	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	20169173	KDVNIXAUVRVGPH-ZAOYMGCJSA-N	470.566	2.945	30	40	JFEB	
Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2c1	35291494	BPDRNWSCFMXWBH-UHFFFAOYSA-N	466.655	2.832	30	40	JFEB	
C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61868504	YEFZMQBBUXDESS-IBGZPJMESA-N	470.533	2.590	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O	254572877	KULVANYTCCOROF-LWWSYDQCSA-N	452.248	2.537	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)c(OC)c1	4765258	WARRYKJXSVMSHX-UPNLOYSTSA-N	487.549	2.982	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1C	9270993	AMVFWWPJKKJWGJ-NRFANRHFSA-N	469.538	2.957	30	40	JFEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	10217498	TXFSRLWNDJRIBV-UHFFFAOYSA-N	451.479	2.942	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	13577123	YKNTWFKEWKURSK-IMRHEYAYSA-N	468.579	2.907	30	40	JFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	13720388	XIHORWZCJLFVPU-FQEVSTJZSA-N	458.946	2.601	30	40	JFEB	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	32752990	VWLQILLXZSJVOZ-UHFFFAOYSA-N	470.511	2.834	30	40	JFEB	
O=C1CSC(N/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	101025494	MTTFCLHXEDKGML-MRJUWWRZSA-N	477.955	2.896	30	40	JFEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2cccc(OC)c2)S1(=O)=O	224587316	ILZFDJWGYSATTP-UHFFFAOYSA-N	488.562	2.974	30	40	JFEB	
O=C(O)CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@H](c2ccccc2)C1	1425474	OBIJBBPTDPKURF-QGZVFWFLSA-N	460.486	2.707	30	40	JFEB	
O=C(C[n+]1cccc(CO)c1)c1ccc(-c2ccc(C(=O)C[n+]3cccc(CO)c3)cc2)cc1	1559948	YPMVZLKIIWGSRM-UHFFFAOYSA-N	454.526	2.679	30	40	JFEB	
C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccco3)c2c1=O	9003928	OZPDFIHIPILYSW-CYBMUJFWSA-N	479.605	2.642	30	40	JFEB	
COc1ccc(N2/C(=N/C(=O)c3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9130594	PBUGAHLXHNJMHT-ARAAEYRJSA-N	462.549	2.628	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	24147430	RRKXRJMSJWDKKT-AREMUKBSSA-N	463.534	2.746	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1	102731995	ZNNVLFMJHBEKJY-MRJHHRETSA-N	467.478	2.739	30	40	JFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S1	409083763	WEWRHNSXRGXQFM-WJDWOHSUSA-N	463.508	2.595	30	40	JFEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	409126166	AYIVQNDYEWWRMB-LFIBNONCSA-N	467.341	2.909	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1776441	ZJYDXWJCXYDZCA-WLJFKGHSSA-N	478.526	2.791	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9557396	MXWZUIAGRVBDQN-AREMUKBSSA-N	462.502	2.997	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	11859631	FIEAZSWNBTYTMJ-MAVBTGMRSA-N	491.591	2.749	30	40	JFEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1	13133466	WFNAQRYHERHQCN-UHFFFAOYSA-N	477.543	2.560	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20081693	ASUHMPXZZPHGLY-FQEVSTJZSA-N	470.547	2.835	30	40	JFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	20309321	MYOHHQBZSMKRSS-QFIPXVFZSA-N	481.505	2.909	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	54982446	XZSIBNOTUHHFOF-JVMOKEISSA-N	488.493	2.874	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102526807	AVLILEZRXWCJFP-VAGBDARLSA-N	478.545	2.773	30	40	JFEB	
COC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409358779	LWHCVONXRIFFST-UHFFFAOYSA-N	466.675	2.952	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(O)c1	20309809	URAOBOGEOHIEBZ-FQEVSTJZSA-N	455.467	2.839	30	40	JFEB	
C=CCN(CC=C)[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(C)C	32810026	WDSNIRDWJDBVJA-JOCHJYFZSA-N	475.659	2.571	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318323	DUIHGPNBKBLRFP-LHUFXSHWSA-N	467.613	2.820	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)c(OC)c1	102736112	KCLDTBLEYDEIMO-JBCNATCCSA-N	458.486	2.835	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1C	102931504	LYXMICHSEKWPRL-ASBZNUFUSA-N	463.494	2.522	30	40	JFEB	
COC(=O)c1sccc1N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)[C@@H]2C1=O	103047839	LEXVLUIKHGUXOM-AOIWGVFYSA-N	499.504	2.713	30	40	JFEB	
CCOc1ccc(NC(=O)/C(=N/N)[C@H](C(=O)OC)c2nc3ccc(Cl)cc3nc2O)cc1	104297262	NENMRBJMLICCCH-LBBJGNCOSA-N	457.874	2.598	30	40	JFEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccc(I)cc3)c2=O)cc1	105992973	VBQXIBOGQJHWAB-KEBDBYFISA-N	463.231	2.595	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/C=C/c1ccccc1	408943711	GAGUTGZMZQZUKI-DQIFFQDASA-N	494.548	2.872	30	40	JFEB	
C[C@@H](/C=C/[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@]41O	1772591168	KCWMAERAWOWNNR-VEPUBVEASA-N	486.605	2.698	30	40	JFEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(OC)cc3)S2)cc1	3227531	FWJNFPYVQBRLBV-XNQWGTPPSA-N	454.508	2.822	30	40	JFEB	
C=CCn1c(=O)c(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(F)(F)F)ccc21	9130554	YGZMGOHEMYKELT-UHFFFAOYSA-N	480.468	2.820	30	40	JFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(I)cc1)C1=C(N2)c2ccccc2C1=O	35603568	HETNZWBHUCBBIF-OAHLLOKOSA-N	497.292	2.854	30	40	JFEB	
O=C(NCCNC(=O)C(F)(F)F)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	100915111	AVWBVEDPZAMCGR-UHFFFAOYSA-N	456.261	2.977	30	40	JFEB	
C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	103129983	SCJDKZKCFMQTQE-XTOGBABISA-N	461.587	2.941	30	40	JFEB	
O=C1[C@H]2[C@H](C(=O)N1O)[C@H]1O[C@H]2[C@@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	104085358	HKYAEOQMEFVNMJ-KLVGEOMMSA-N	453.920	2.836	30	40	JFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1O[C@@H](C)C(=O)OC	409405232	NQKVWMRSSOUWRC-SIPRGPJJSA-N	452.507	2.895	30	40	JFEB	
N#Cc1c(F)cccc1-n1ccc(NC(=O)NCCCN2C(=O)NC3(CCCCC3)C2=O)n1	1562613522	VYLJDXBGKMFNQS-UHFFFAOYSA-N	453.478	2.649	30	40	JFEB	
Nc1nc(SCC(=O)O)nc(N)c1/N=N\c1ccc(S(=O)(=O)/N=C(\O)c2ccccc2)cc1	17354577	APWUHHYTMQCAJM-IZHYLOQSSA-N	487.523	2.927	30	40	JFEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104057918	CRONVERWYNSTMA-BURNTYAHSA-N	498.575	2.659	30	40	JFEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)s1	222720984	FBRIFASGKQMROS-UHFFFAOYSA-N	463.404	2.983	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C(/C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1	4486399	KDQTYTDPSJSQFO-QRVIBDJDSA-N	478.246	2.879	30	40	JFEB	
CCC(=O)N1CCN(CC/N=C/c2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1	6461853	OLUFKVRMBSBJSX-NLRVBDNBSA-N	476.537	2.714	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12	9635520	IIOIHAQWZJIYQA-UHFFFAOYSA-N	490.589	2.680	30	40	JFEB	
C#Cc1cccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1	40040659	JLOKJNDQYVQVMD-UHFFFAOYSA-N	453.564	2.537	30	40	JFEB	
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404381	GBLUKCAQANEAEG-DEFALTHMSA-N	453.447	2.565	30	40	JFEB	biogenic
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)N2CCCC2)c1	2662911	WUYZOKXUYIFDHC-UHFFFAOYSA-N	462.531	2.792	30	40	JFEB	
C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)Nc1ccccc1C#N	3412147	ZDSIIGTUGCOQJY-HNNXBMFYSA-N	499.574	2.748	30	40	JFEB	
CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nnc1-c1ccco1	13042029	JVUHEKSKULQUAQ-UHFFFAOYSA-N	474.568	2.759	30	40	JFEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1	20864949	PAVXPZGICLOYAR-UHFFFAOYSA-N	472.563	2.873	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	102009322	DKRLVVYTENGWHO-XWRIVVANSA-N	456.539	2.555	30	40	JFEB	
C[C@]12C=C/C(=N/OCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118918948	AKYJOMTULZVOCZ-KRQNNORMSA-N	486.609	2.895	30	40	JFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222714745	QGHMJHRYJPEJFL-IBGZPJMESA-N	457.596	2.637	30	40	JFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc(Br)c1	12580213	BKWMXJJLEAGIGJ-XDHOZWIPSA-N	469.317	2.824	30	40	JFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1	34859813	LPFPVMAUJCVSKF-UHFFFAOYSA-N	472.542	2.787	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	102876379	MGZOYKXXVQTAMH-HFEWCJDKSA-N	464.497	2.536	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1	208491821	ABNXMONHFZAFNW-PHJXOXRPSA-N	464.568	2.872	30	40	JFEB	
COc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3cc(C)on3)c2)cc1OC	20353779	HPGKGYGGMQUCFT-OEAKJJBVSA-N	458.496	2.955	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100918798	FIEAZSWNBTYTMJ-DRGFOCDESA-N	491.591	2.749	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	103965378	NFLQSSIXHZMOIV-HFEWCJDKSA-N	499.564	2.809	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9160473	JTMPKPFSGAYEAF-SOKVYYICSA-N	490.512	2.736	30	40	JFEB	
C=CCOc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC	9291566	CFCHWVWUXLJMGY-JIXASPRGSA-N	453.524	2.892	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1	12647810	CHUUPMDWPVIRPI-UHFFFAOYSA-N	454.335	2.777	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(O)c1	20309429	PEHHXPGCUAKYJG-HXUWFJFHSA-N	458.536	2.763	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35079484	UNBZVPROFPIUJB-VQUVXCFPSA-N	487.549	2.984	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1C	102540494	CIOQVMCBWIUWND-BUANBSPESA-N	495.576	2.952	30	40	JFEB	
CCOCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919212	XJALCCVJWRYGGO-SLMZUGIISA-N	486.488	2.905	30	40	JFEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	408548019	BXCQMFJBKORBGL-YBFXNURJSA-N	481.461	2.977	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1C	4039903	JWDSLDSGEQGXIL-JOCHJYFZSA-N	496.564	2.504	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222253	PUKMQGRSLOZGGM-XAYXJRQQSA-N	457.490	2.697	30	40	JFEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309671	BKXWTSNVPCYDNU-BBUDENQASA-N	470.878	2.825	30	40	JFEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2	20622238	BFCDULCJZYDQIR-UHFFFAOYSA-N	459.594	2.996	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24334796	KURCVDKUUYQEFF-AREMUKBSSA-N	463.534	2.664	30	40	JFEB	
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	34853916	MAIPLMNUTNONBJ-UHFFFAOYSA-N	458.487	2.584	30	40	JFEB	
CCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	98050633	RVOHFQLIULTWCK-OSFFKXSWSA-N	487.590	2.800	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1	102538759	RHHBMWZEIIIGGF-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c1	102859629	RKOJZNGEXCJTTI-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	13598514	BCUBLTGIFRNYBY-UNOMPAQXSA-N	483.619	2.702	30	40	JFEB	
C=CCS(=O)(=O)c1ccc(C)c(NCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1	32854005	KSHVPUAQDQJFEO-UHFFFAOYSA-N	465.597	2.564	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101313118	VYQOWULXXAIKSN-FEPXHYCRSA-N	475.386	2.532	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12658284	YTQVCBMLJUWKIU-XIDLKCTLSA-N	474.598	2.729	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32501591	IZVXHFIBZOEZFM-ZOSJIXFGSA-N	462.568	2.717	30	40	JFEB	
Cc1cc2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2cc1C	35314020	IWKNBJGHARLBAL-UHFFFAOYSA-N	466.655	2.832	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1	35361537	LJZSZDXYTIHPRR-DEOSSOPVSA-N	498.605	2.971	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2Cc2ccc(Br)cc2)n(C)c1=O	96306627	JAAKHYUQSUZETC-BHGWPJFGSA-N	485.317	2.830	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	102869339	GYQYBDPPSBEMEM-JBCNATCCSA-N	480.498	2.675	30	40	JFEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c1	408813252	MQRLRJIRXMJZBV-FQWPPLDYSA-N	476.529	2.949	30	40	JFEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c1	575421626	JHINQQYXQYKEPG-DQEYMECFSA-N	495.626	2.705	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	8897051	YYFOBWJAOWYVKT-HSZRJFAPSA-N	482.508	2.898	30	40	JFEB	
CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1ccc(S(N)(=O)=O)cc1	13372139	SSASKCAZJKFJDJ-OEAKJJBVSA-N	457.512	2.748	30	40	JFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C(=O)O)cc2)cc1OC	18199109	RVTOMYCGSNEMRS-VFNWGFHPSA-N	461.478	2.991	30	40	JFEB	
C=CCc1cc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(OC)c1OC	24628646	HSSWLMIDMQXZFG-JOCHJYFZSA-N	452.507	2.557	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@H](c2ccccc2)c2cccs2)CC1	35380428	HJJOTKZNMRGPKM-XMMPIXPASA-N	480.615	2.832	30	40	JFEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O	409140804	SOLUBQKXUKBXAO-MFOYZWKCSA-N	476.352	2.836	30	40	JFEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC)c1	3319113	NUWJBVCZWHUTTO-UHFFFAOYSA-N	456.442	2.990	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311013	BKXWTSNVPCYDNU-ATFOBUCTSA-N	470.878	2.825	30	40	JFEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)c(OC)c3)c2=O)=N1	409031073	GGZUVEYNMVNLID-FQWPPLDYSA-N	489.553	2.709	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)OC	409401676	BSGABNFVQZMGPK-OGCKGYDTSA-N	477.311	2.541	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1OC	101314798	LYJINTQEEHDSCV-RPPHORKFSA-N	478.567	2.995	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102707351	JVKBZKZTGHIJDY-NHFXJNLRSA-N	458.486	2.835	30	40	JFEB	
CN(C)c1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	102938807	ADKDVHQLXMRWCY-UHFFFAOYSA-N	451.533	2.546	30	40	JFEB	
COc1ccc(CSCC(=O)[C@H](C#N)C(=O)N2CCn3c2nc2ccccc23)cc1[N+](=O)[O-]	103613617	VSCJVAHPMYLCKM-HNNXBMFYSA-N	465.491	2.942	30	40	JFEB	
COc1ccc(C(=O)Oc2c(I)cc(/C=N/NC(N)=S)cc2OC)cc1	657675	AHUNBHYCBZIHFQ-AWQFTUOYSA-N	485.303	2.695	30	40	JFEB	
COc1ccc(CCn2c(N)c(S(=O)(=O)c3ccccc3)c3nc(C#N)c(C#N)nc32)cc1OC	1907184	KEMZQXKJYNKWDE-UHFFFAOYSA-N	488.529	2.850	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21	100875813	VLEKTDCGOYCFCS-BZZOAKBMSA-N	482.587	2.820	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102528542	JSYGTPBVTGBPKL-MOBKVPTQSA-N	481.505	2.666	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1OC	102743492	NQIUNVZZKVRERN-MRJHHRETSA-N	458.486	2.835	30	40	JFEB	
C=CCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)c1nc2c(s1)CCCC2	9466313	DBGOYHTWKGANFL-UHFFFAOYSA-N	490.651	2.942	30	40	JFEB	
C=CCOc1c(I)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC	13942291	PQJHDMLDARXVJI-JYRVWZFOSA-N	458.277	2.971	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccco1	18201341	HJTUHAIGOGVUEC-ZDUSSCGKSA-N	455.496	2.977	30	40	JFEB	
Cc1cc(C)nc(N/N=C/c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)n1	9090246	FERVIBFTVKFTOW-YDZHTSKRSA-N	470.522	2.674	30	40	JFEB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(C#N)cc1	9632915	OGLKNTHWQJSCDY-UHFFFAOYSA-N	453.495	2.988	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c(O)c([N+](=O)[O-])c1	12374616	SDKSBUCDPMPDAW-SSDVNMTOSA-N	499.419	2.559	30	40	JFEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc2c(s1)CCCC2	21286273	JSAOFHMXSYYFSB-UHFFFAOYSA-N	460.625	2.791	30	40	JFEB	
CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409363592	WVFCFEXGFGEKRS-UHFFFAOYSA-N	460.830	2.876	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CC(c4nc(C)no4)C3)C[C@H]1C)C2=O	1547138954	IPLVGRUJSAIXKX-STFLBKPXSA-N	459.886	2.955	30	40	JFEB	biogenic
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1	12559490	AUJGOYRBHHVQCE-WYMPLXKRSA-N	452.902	2.970	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20218936	JBHVBJHFYHREPH-JJNABOQBSA-N	482.533	2.997	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100918794	YODOXJMNQVDZJD-RSTPCFTMSA-N	491.591	2.749	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	102492606	AYTYYRXAHKAIDM-SBXHHDGASA-N	496.560	2.775	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1ccccc1O	408545221	ZRZDNWXKKYKJBY-UHFFFAOYSA-N	495.521	2.666	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1C	408940217	BTADOHHMYOFDGW-LUHBCCLNSA-N	482.537	2.516	30	40	JFEB	
CC1(C)O[C@@H]2CC(=O)OC[C@]23C1=C(O)C(=O)[C@@]1(C)[C@H]3CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	1076447986	SNGHLUWTFLYPMT-IPRHNPJZSA-N	484.501	2.943	30	40	JFEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9557025	DDQNLRCARKCGRH-RUZDIDTESA-N	450.491	2.831	30	40	JFEB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)c1	10263335	DFVRBERTGOUBKN-KRWDZBQOSA-N	483.546	2.732	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(O)c1	20309399	SXDRMXVQXRMAEG-JOCHJYFZSA-N	470.497	2.841	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1cccc(F)c1	102749677	NCVQCYXEMACLTF-NHFXJNLRSA-N	453.470	2.644	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1OC	222363762	GXBWPKLPHIEJHL-LMSIOWEXSA-N	478.286	2.695	30	40	JFEB	
COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405029	OPULJVNWBALOKR-FPXKJXHESA-N	455.463	2.550	30	40	JFEB	biogenic
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	6143614	XZXDKTUHSMRKNJ-HSZRJFAPSA-N	480.517	2.725	30	40	JFEB	
COc1ccc(NC(=O)CSc2nc(N3CCNCC3)c3c(c2C#N)CC(C)(C)OC3)c(OC)c1	13656399	BCDOUSNZGMBGGY-UHFFFAOYSA-N	497.621	2.962	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311015	BKXWTSNVPCYDNU-PLUUEUBPSA-N	470.878	2.825	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318543	HNJPVCDIHVJEPU-NSUIDEHESA-N	460.577	2.544	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(F)cc1	102897048	UEFANESRNUJQPH-YDJIHCHBSA-N	476.526	2.534	30	40	JFEB	
CCOC(=O)C(C[C@H](c1ccc2c(c1)OCO2)[C@H](C(=O)N(C(C)C)C(C)C)[N+](=O)[O-])C(=O)OCC	4984002	NVVNNWFTBQXQCE-DYESRHJHSA-N	494.541	2.922	30	40	JFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)c(OC)c1	6242533	WOYMIFVNIZIMNJ-NWKGEQBZSA-N	464.543	2.850	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	8835838	KISGJAAZTOGPML-OAQYLSRUSA-N	450.495	2.536	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN1CCOCC1	8897021	RYMZBISEHORNLW-DEOSSOPVSA-N	494.544	2.767	30	40	JFEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1	13526507	DUISTAUQTUBAEH-UHFFFAOYSA-N	463.412	2.934	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1cccc(F)c1	13682942	LBOSKJFELWQDRL-HXUWFJFHSA-N	453.470	2.801	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(Cc4ccccc4Cl)c3)CC2)cc1	27147510	LPARFCHFDOPHIB-UHFFFAOYSA-N	469.954	2.603	30	40	JFEB	
C=CCc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)oc12	95471135	BCTAIPMDRWAGTL-UHFFFAOYSA-N	454.504	2.795	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312717	JZBWRLLXIOEVRS-NSUIDEHESA-N	460.577	2.938	30	40	JFEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	104017567	OHYDMJMKGRBERJ-IQVBRWSCSA-N	466.275	2.840	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409351882	BKLVFPDAFWVJMM-ZDUSSCGKSA-N	470.438	2.622	30	40	JFEB	
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O	2401198	KUSXAJPAWCWSEC-HVVAQQKNSA-N	467.550	2.727	30	40	JFEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1	3424473	IQAOBXQTJZGMKR-UHFFFAOYSA-N	452.496	2.738	30	40	JFEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	8789876	JYPMSJITQKQQAN-DRFBWZTOSA-N	458.551	2.945	30	40	JFEB	biogenic
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc2c(c1)OCCO2	8827749	USFIWFLOTSRVPB-HSZRJFAPSA-N	482.508	2.898	30	40	JFEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9334232	XCYQUTCAUXWUBK-HOGKFDNTSA-N	470.522	2.831	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)c1	13736195	ABTHQJOMWDUKTM-OAQYLSRUSA-N	458.486	2.991	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1C	102543535	DIHWUFHWFQKZKZ-QOJBNDRUSA-N	457.502	2.931	30	40	JFEB	
O=C(O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	408742399	QWGYRSQGVNIQCY-GNZXAGPDSA-N	462.281	2.619	30	40	JFEB	
COc1cc(/C=N/NC(N)=S)c(Br)cc1OCC(=O)Nc1ccccc1C	668477	IDGBNVBRVFUIJD-ZVBGSRNCSA-N	451.346	2.951	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc2C1=O	9963879	STQADFMNDYEZTM-LBPRGKRZSA-N	481.530	2.549	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc(F)c1	12576873	GREPOYMLUBQNKS-QFIPXVFZSA-N	481.553	2.737	30	40	JFEB	
COc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc([N+](=O)[O-])cc3)N(C)C2=O)cc1OC	17186390	CEQNFZQCPMHVOQ-WGZDZCCCSA-N	463.493	2.903	30	40	JFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	20310480	HWWRKPCWYQUFIM-NRFANRHFSA-N	467.478	2.519	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(CCO)C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	95117219	VSNVGGOIXLITST-LJQANCHMSA-N	466.559	2.789	30	40	JFEB	
COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(Br)cc1OCC(N)=O	101532361	XEOHCMGMINQOSE-BHGWPJFGSA-N	473.327	2.870	30	40	JFEB	
COc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408536942	UCARAVWEGFAGCL-ZDUSSCGKSA-N	463.231	2.901	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]12	4222889	XMFGBCFXKSKVJY-QFHJOOASSA-N	497.451	2.639	30	40	JFEB	biogenic,in-vitro
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1	11109616	HDNDGDYARHVMMV-UHFFFAOYSA-N	471.944	2.639	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	15953345	NNPJEQRLIJYZJH-SANMLTNESA-N	463.534	2.746	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	20057684	DBBYEZDBQVNJPP-NRFANRHFSA-N	470.522	2.861	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)c1	20310384	GDWGEWQGKPKOHV-OAQYLSRUSA-N	472.925	2.965	30	40	JFEB	
CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	23753720	TWBPCNLOOJTXER-LJQANCHMSA-N	454.596	2.983	30	40	JFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN1CCOCC1	102515421	FHQCNHFIPPEVDS-YDJIHCHBSA-N	471.579	2.913	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102866601	QGOMBAZVQHYDPP-WOOAAIBNSA-N	457.508	2.800	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC3CCN(C(C)=O)CC3)C[C@H]1C)C2=O	604406201	YXNOIEGSGABKEH-SPSFWMDKSA-N	462.930	2.764	30	40	JFEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	8905380	QILWSGWMMNGJJD-OAQYLSRUSA-N	467.478	2.514	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20188609	NLAINTNZPYJCEK-JOCHJYFZSA-N	470.497	2.841	30	40	JFEB	
COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1	101689388	WBDHAEWVSWJVAF-WSDLNYQXSA-N	452.507	2.857	30	40	JFEB	
COCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102476613	POVRIMZPIIFXBU-MEFGMAGPSA-N	472.461	2.515	30	40	JFEB	
COc1ccccc1OCC(=O)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	103027016	QGTLUFKYZVMETP-WNIYRAMRSA-N	463.581	2.976	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)OC(C)C	409405216	NLDACJMXCUPQHG-USEHDAJUSA-N	491.338	2.929	30	40	JFEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc(Br)ccc1O	9226114	LLRAALGUFNCNPI-ZDUSSCGKSA-N	453.362	2.987	30	40	JFEB	
CCCN1C(=O)/C(=N\OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21	9613260	AAXBTIPEUBISFL-RWEWTDSWSA-N	484.578	2.977	30	40	JFEB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(=O)[nH]c1=O	12947365	OIZIJOURZMMFNX-QGZVFWFLSA-N	491.548	2.800	30	40	JFEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1	16154863	HJCKRKWPLUNOPG-UHFFFAOYSA-N	479.580	2.900	30	40	JFEB	
O=C(C1CC1)N1CCN(CC/N=C/c2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1	17967918	WSNNHPAKLGFVDT-OVVQPSECSA-N	488.548	2.714	30	40	JFEB	
CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4)CC3)c2C#N)C1	35610549	PMYCLRQIPIKBIE-UHFFFAOYSA-N	453.568	2.895	30	40	JFEB	
COc1cc(/C=C2\Oc3c(ccc4c3CN(CCN3CCOCC3)CO4)C2=O)cc(OC)c1OC	96300855	PQPXBFODZLIPRC-MTJSOVHGSA-N	482.533	2.813	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102615682	WEUANNTYHUDPEW-MOBKVPTQSA-N	482.508	2.756	30	40	JFEB	
COc1ccc([N+](=O)[O-])cc1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	102784957	LGXIRRMUPSJBKU-HMAPJEAMSA-N	450.459	2.815	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c([N+](=O)[O-])c1	103301061	ZCWAYSBKMWZKJA-BKUYFWCQSA-N	471.478	2.820	30	40	JFEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1	9644947	APFAHVYZFSLBCA-UHFFFAOYSA-N	482.562	2.967	30	40	JFEB	
C=CCc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1OC	24628639	HSSWLMIDMQXZFG-QFIPXVFZSA-N	452.507	2.557	30	40	JFEB	
O=C1CSC(N/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	101025492	MTTFCLHXEDKGML-FEWXFKJYSA-N	477.955	2.896	30	40	JFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408890426	SXJLDAXIXLCOMR-KGENOOAVSA-N	491.503	2.684	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	6499012	SATNSHHAXLYZDM-NRFANRHFSA-N	467.474	2.859	30	40	JFEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	12776180	XEXWYEGLQDIGGK-QFIPXVFZSA-N	451.523	2.779	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)o1	20219404	CREZEASHHDZSFH-QFIPXVFZSA-N	464.522	2.845	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1	102521265	OATBWIIKCMFITJ-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
O=C(O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	408742403	QWGYRSQGVNIQCY-NXSNIQIJSA-N	462.281	2.619	30	40	JFEB	
CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)ccc1OCC(N)=O	409211126	HYBSOPUXAFZSGX-NTFVMDSBSA-N	498.547	2.911	30	40	JFEB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1	10263254	UONZNPSFYOCHPF-KRWDZBQOSA-N	483.546	2.732	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303676	CNKIERHQWVSDPC-KCGNGEHDSA-N	451.353	2.850	30	40	JFEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408564698	DTLVSSCUHORLGS-OTPBECDQSA-N	486.322	2.992	30	40	JFEB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1C#N	408592132	LEHOXRGZYIJTQJ-FRKPEAEDSA-N	486.278	2.886	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1O	408918526	LPNCQZUTYWNPOD-DPNLBMGJSA-N	478.286	2.783	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H](O)COC(C)C)C[C@H]1C)C2=O	604405563	QMMCFODLVOITAB-BWFKNJDFSA-N	453.919	2.539	30	40	JFEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	9186706	MWINHDNJDIIJIB-YDJIHCHBSA-N	471.579	2.913	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	13727761	YLKXCVPMBSICJP-NRFANRHFSA-N	458.461	2.884	30	40	JFEB	
COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)c1	31936786	KXGGNYRDLQNJKT-UJZDEDLLSA-N	469.501	2.758	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccncc1	101072295	OZQHLRGVFFKULU-NHFXJNLRSA-N	486.366	2.988	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OC	409345400	IGKBMHNRHIOGPO-UHFFFAOYSA-N	465.247	2.996	30	40	JFEB	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)cc1	3841753	CNHIKULANOVAIQ-DOIPELPJSA-N	466.519	2.831	30	40	JFEB	biogenic,in-vitro
C[C@]12C=C/C(=N\OCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	8918006	AKYJOMTULZVOCZ-HIRBVZFGSA-N	486.609	2.895	30	40	JFEB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1	9715751	YRFFFTBNEMMFOX-JOCHJYFZSA-N	459.524	2.707	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c(O)c1	20309421	IQIVEJOUKWPMBC-QHCPKHFHSA-N	482.533	2.710	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193193	FWNRLNJWCCOKJC-RKOGDMNLSA-N	475.545	2.671	30	40	JFEB	
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)C1CCN(c2ccc3nnnn3n2)CC1	24589290	ROUROUHNBPAYJH-LNVKXUELSA-N	450.572	2.646	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@H](C)C(=O)O	409408030	WNSQQLHOPUUUEX-ZMPPFODHSA-N	477.311	2.841	30	40	JFEB	
N/C(=N\N=C\c1ccc(O)c(O)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	3013141	MCJLDBMVKZZHHA-PZEXIZOFSA-N	463.313	2.574	30	40	JFEB	
C=CCNC(=O)NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC(F)F	12900093	REUXBSNEQPHDQT-UHFFFAOYSA-N	494.476	2.582	30	40	JFEB	
CCOc1ccc(/C=N/OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC	21191918	CTCAHJKUHWJTQE-BUVRLJJBSA-N	495.985	2.631	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1	23909293	ATUCIWYZPIVLRI-FMIVXFBMSA-N	490.585	2.987	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102531162	CEIOSESUMYVOJI-SELCWUDQSA-N	457.552	2.920	30	40	JFEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(I)cc3)C2=O)cc1	408532079	IAQZPQXATGHDKS-OAHLLOKOSA-N	463.231	2.901	30	40	JFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	8667103	COIOSSMKSSHSIV-HXUWFJFHSA-N	466.563	2.923	30	40	JFEB	
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21	8843679	HCSAIJOCRWHJBJ-HSZRJFAPSA-N	450.520	2.953	30	40	JFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccnc1	13127574	ADEZUDIQZPKPMG-FQEVSTJZSA-N	454.527	2.733	30	40	JFEB	
CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1	85953421	GVFFJRUJPVCVQQ-RCOXNQKVSA-N	470.565	2.933	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	102485848	IGMVOICTVIGTLH-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	9458027	WMFPZJVXQYOEBV-QFIPXVFZSA-N	471.506	2.690	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557007	OGYCJPFQRDRTQZ-VWLOTQADSA-N	450.491	2.831	30	40	JFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1	12913214	KKGPXOKLANOPNI-QGZVFWFLSA-N	456.568	2.679	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C	102538398	XWPITKAJEKJQOI-OBVHCKHUSA-N	497.548	2.578	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507759	ATLPCHAKKVVZCL-JFHYSVCESA-N	494.978	2.745	30	40	JFEB	
CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)O1	5810386	UPVTZWFGRUWONI-CJODITQLSA-N	451.453	2.676	30	40	JFEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccc(O)cc1	13512995	RPRNRMNPRTZQKH-BRJLIKDPSA-N	483.326	2.776	30	40	JFEB	
C[C@H](Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)C(=O)Nc1sccc1C#N	22419157	QBNXDZJVLYNNPS-VIFPVBQESA-N	454.537	2.745	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)CC2)cc1	23934924	KMPFCYFGRQSUOC-UHFFFAOYSA-N	464.547	2.588	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1OC	32505616	XTCNPCPRPGULIJ-XIRWQIPHSA-N	482.530	2.826	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1OC	102880119	CFSIDBNBOQMUMK-YDJIHCHBSA-N	458.536	2.519	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3ccccc3nc21	9223021	GSFPAXRFVKQTKB-SZXQPVLSSA-N	472.461	2.597	30	40	JFEB	
C=CCn1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nc2ccccc2c1=O	9439631	SKTHQQAPWLVQKK-UHFFFAOYSA-N	488.547	2.663	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	13725514	CIRKHVFBHKFMLM-NRFANRHFSA-N	458.461	2.884	30	40	JFEB	
CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C#N)c1C	3414037	KENHPXFQNKQJQR-ZDUSSCGKSA-N	455.492	2.868	30	40	JFEB	
CCN(C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1	8825415	OMBXOZBAWSADEO-GOSISDBHSA-N	457.577	2.938	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1	8836098	JYAABZUDGHBIPX-LJQANCHMSA-N	458.522	2.832	30	40	JFEB	
N#C/C(C(=O)N1CCCCC1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1C(F)(F)F	9373276	DWQIFMGNDOHVCW-UGBJAHLISA-N	484.503	2.828	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	35087356	VSJZTLKEAVEALE-RFVSGWPVSA-N	457.523	2.888	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1OC	101302062	LKVSBYIEEDYINV-KSWXUPCASA-N	474.604	2.852	30	40	JFEB	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	118936586	RUVPNJSJTWTANE-IGJRMVQCSA-N	486.605	2.754	30	40	JFEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3I)C2=O)c1	408530947	GBCNBXSHJIMIAU-ZDUSSCGKSA-N	463.231	2.901	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409285407	VYYDKISQRURMBQ-UHFFFAOYSA-N	494.689	2.775	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	8826913	VCAMGWHBRJACRQ-QFIPXVFZSA-N	464.497	2.692	30	40	JFEB	
O=C(COC(=O)c1cccnc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	10801432	ANJQOTPFHYOVKG-UHFFFAOYSA-N	464.931	2.781	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1	13690797	UGZGHANZSZOUOW-NRFANRHFSA-N	455.486	2.530	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	16944690	HCWVDIIXCVOHBS-XMMPIXPASA-N	496.560	2.931	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102734837	GUNOCRJDOAKPOX-NXLSWJSLSA-N	478.545	2.910	30	40	JFEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8899378	QNGJKCGEVGWOOW-MRJHHRETSA-N	455.580	2.958	30	40	JFEB	
CC(C)NC(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	9540672	GZISKKWCISDDSU-UHFFFAOYSA-N	450.520	2.694	30	40	JFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	13629409	XKWQESZAHIIVKY-JPONUYRWSA-N	464.952	2.980	30	40	JFEB	
CCOC(=O)/C(=C\NN1CCCN2CCCN=C21)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl	72434021	OSPGRBFPENPVHJ-QBFSEMIESA-N	470.313	2.803	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	102889150	MFPVEQSIJVPBNC-AYWGPLOBSA-N	484.524	2.987	30	40	JFEB	
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)CCCC(=O)O	118933354	JJBVOGSGZZMWRE-IACMZCRJSA-N	476.566	2.587	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC	409195830	WFULJFZVUJGCET-GZTJUZNOSA-N	452.488	2.962	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCNc3ncccn3)C[C@H]1C)C2=O	604404032	INMZUYYFDOQDMA-IPQOISQHSA-N	458.902	2.656	30	40	JFEB	biogenic
COc1ccc(Br)cc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	8940709	BGUBEVQTBZCQRZ-RMKNXTFCSA-N	490.379	2.876	30	40	JFEB	
CCOc1cc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	8974903	ISPRVHSRODVEHE-JPUDBKAVSA-N	477.402	2.868	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)O	12661548	WTEHIYJRQNEEGH-ADRJBNASSA-N	475.582	2.772	30	40	JFEB	biogenic
O=C(O)COc1ccccc1[C@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2[nH]c(=O)[nH]c(=O)c21	18200576	NOASNDMUNGGIHE-ZMZPIMSZSA-N	465.487	2.546	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219330	WWKOLJKWMOYKGY-QFIPXVFZSA-N	452.507	2.996	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506448	BLVRIXUZYDTCGT-LQOJKIOOSA-N	493.529	2.832	30	40	JFEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408531423	GVRPHAOMZLEHJX-CQSZACIVSA-N	491.241	2.679	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	11913771	OCULRDKXVDDPMH-FOIQADDNSA-N	459.495	2.990	30	40	JFEB	
C[C@H](O)[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	118918931	OLTUSUQAQZSEMW-KOCCGFTPSA-N	462.587	2.633	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O	409348195	OEFULZCZDPWAPE-JTQLQIEISA-N	462.256	2.607	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	8996950	HCAMXSLEWOUSJK-NHFXJNLRSA-N	472.563	2.909	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3c(F)c(F)c(F)c(F)c3F)cc2C1=O	9283886	XQBOKKMMIDPGIO-UHFFFAOYSA-N	454.307	2.960	30	40	JFEB	
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)O[C@]1(O)C(F)(F)F	16930485	LNLVNGRKHMAXPJ-KYQOMENCSA-N	492.340	2.800	30	40	JFEB	
CC(C)(C)c1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1	102612473	LLRUTLAOPLLMJV-OQICMLARSA-N	456.564	2.529	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	20029568	KLZXUUXWCJOTQD-QFIPXVFZSA-N	482.533	2.623	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1	36450923	FSUNKBGNOKRDPG-UHFFFAOYSA-N	481.622	2.884	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC	102714331	OCXMIXIUTPMHSZ-JFHYSVCESA-N	464.540	2.754	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1C	102880744	LSMHULQPXXIYNQ-OBVHCKHUSA-N	477.521	2.912	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC(C)=O	409403645	ISDUUMMATGMIFL-MGBSGCIJSA-N	494.285	2.756	30	40	JFEB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	2640104	BWMQBUPBTQBCNW-HNNXBMFYSA-N	475.592	2.855	30	40	JFEB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1cccc(C#N)c1	8752207	KRPZFSQORMBXPC-HNNXBMFYSA-N	459.499	2.668	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1OC	8858459	WQVYBOSAXGITHA-QFIPXVFZSA-N	470.497	2.753	30	40	JFEB	
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	9160943	LIBJLTKIKFEDJV-WYMPLXKRSA-N	451.918	2.637	30	40	JFEB	
Cc1cc(C)nc(/N=C(/NCCN2CCOCC2)NC(=S)Nc2ccc(F)c(Cl)c2)n1	14158230	CAMZBJFCVAUTQS-UHFFFAOYSA-N	465.986	2.782	30	40	JFEB	
COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1OC(F)F	16045757	QJRXPMWSAJABJR-VQHVLOKHSA-N	477.489	2.715	30	40	JFEB	
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)c1C#N	21354795	SPENNKFJOYOUJG-UHFFFAOYSA-N	493.564	2.668	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316034	BRSJHMVOYNCGMB-IEFMBFDVSA-N	495.804	2.959	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)o1	102511677	VXHCFGNFPLMWMW-AYWGPLOBSA-N	476.533	2.836	30	40	JFEB	
Cc1cc(C)n(CCCNC(=O)c2csc(Nc3nccc([C@H]4CCCN4CC#N)n3)n2)n1	585294927	VYVRTPJMRFMHID-LJQANCHMSA-N	465.587	2.971	30	40	JFEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2071006	AWIYPVHPQAAOKG-RKKARLDVSA-N	485.565	2.701	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)c(O)c1	4763374	PJNZPOURSDCNPX-ZFGLAFRWSA-N	487.549	2.982	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556891	MXWZUIAGRVBDQN-SANMLTNESA-N	462.502	2.997	30	40	JFEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	34887537	ZCWDXTDTAJZGJH-AWEZNQCLSA-N	489.461	2.548	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@@H](C)C(=O)O	409408563	YLQIRIGNGNNYML-WPEKQRQUSA-N	477.311	2.841	30	40	JFEB	
COc1cc(/C=N/c2sc3c(c2C(N)=O)CCCC3)ccc1OCC(=O)N1CCOCC1	1107626	NAGVDWOUZWJPDP-DHRITJCHSA-N	457.552	2.723	30	40	JFEB	
Cn1cc(I)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)n1	8457060	NJRKOUCFOZZGCC-UHFFFAOYSA-N	471.349	2.963	30	40	JFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C#N)C1	9128161	OTCOMHUVTMMZPS-JCQPUDPBSA-N	450.520	2.913	30	40	JFEB	
Cc1c(/N=C2\S[C@@H](CC(=O)O)C(=O)N2/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C	13659570	SYXBBSLURNGYLC-DJJDEUIVSA-N	479.518	2.630	30	40	JFEB	
COC(=O)COc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC	20763116	AJMGQEPDLKHUMN-UFFVCSGVSA-N	484.290	2.984	30	40	JFEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)CC2)cc1	24528345	UDSLZDPQZTZBMW-HXUWFJFHSA-N	483.985	2.825	30	40	JFEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)OCC	108188307	AVRGXLOPXZHVNU-WQRHYEAKSA-N	498.488	2.838	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1	4042265	KXDPRRUQPKKLGD-LJQANCHMSA-N	457.552	2.679	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	9292031	HYIMPODBFMAXIA-XAYXJRQQSA-N	486.488	2.905	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1	9446480	UYWHKSIBLPDOLB-UHFFFAOYSA-N	490.570	2.772	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O	9474210	YNYSUWAEEOHQMZ-UHFFFAOYSA-N	452.536	2.820	30	40	JFEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc4c(c3)OCCO4)NC2=O)c([N+](=O)[O-])c1	9540273	CROOLYNXGWEQHM-KRWDZBQOSA-N	458.452	2.623	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20357741	SBEWGDSVXYKFCN-MHZLTWQESA-N	491.544	2.509	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	101308711	QTVYTUWCFVJAQD-IVHAYALXSA-N	451.353	2.850	30	40	JFEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1	9438591	XQADSVXRSKXTQU-UHFFFAOYSA-N	487.607	2.984	30	40	JFEB	
CON(C)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl	17762604	GRDNNLSIBGRYSL-LBPRGKRZSA-N	451.888	2.578	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32501467	NSACYLDWBVSWSG-WNJSPFFUSA-N	458.605	2.886	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cccc(OC)c21	100910003	NGNPWPXHFQAFID-FCQUAONHSA-N	455.561	2.870	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312721	JZBWRLLXIOEVRS-MVYQIASVSA-N	460.577	2.938	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1C	102539992	TUIDMKKCNYZBQU-HFEWCJDKSA-N	499.539	2.701	30	40	JFEB	
N#C/C(C(=O)NCc1ccco1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	102963771	LYICLHOIRNPYAM-RXKXMJEYSA-N	493.491	2.913	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)O	409299106	PJJSGLFRQONJOU-UHFFFAOYSA-N	459.300	2.879	30	40	JFEB	
C[C@@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc2S1	14129446	UQUBBHUXJGFHAA-GOSISDBHSA-N	470.620	2.782	30	40	JFEB	
CC[C@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1	20649705	XECPLNVFITUMEV-INIZCTEOSA-N	465.554	2.628	30	40	JFEB	
COC(=O)C[C@H](O)CC(=O)/C=C\c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C	85484738	ULUNETUXUVEFLH-RXQFDZFGSA-N	493.557	2.698	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	102705108	AIOCNYOQJVVAJT-ISYIFQNYSA-N	489.933	2.735	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C	102862814	ZHQXDMPRZGULJC-BUANBSPESA-N	495.576	2.871	30	40	JFEB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C#N)[C@@H]1c1ccccc1Cl	2223721	ZIHVLAOVSVRXDL-BHEJFATLSA-N	484.364	2.817	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1OC	8858458	WQVYBOSAXGITHA-JOCHJYFZSA-N	470.497	2.753	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	8914999	SIIUTIWHABYEKQ-AYWGPLOBSA-N	464.518	2.602	30	40	JFEB	
CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C#N)c1C	9493341	KENHPXFQNKQJQR-CYBMUJFWSA-N	455.492	2.868	30	40	JFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1	10021822	HXVWZGVDBRKGSS-UHFFFAOYSA-N	468.491	2.976	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1OC	13607393	YUFGQQSABYSGMR-GWYLRGHBSA-N	460.577	2.657	30	40	JFEB	
C=CCn1c(=S)sc2c(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)cnc21	40068599	HHZFTQRZSQPGPP-UHFFFAOYSA-N	455.609	2.956	30	40	JFEB	
N#Cc1cc(C#N)c(S[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)nc1N	44928602	HNADLFPLTQNICY-SFHVURJKSA-N	464.532	2.527	30	40	JFEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccccc2)cc1	102436490	KRJFEQANKSQSTH-ZHHPLPSFSA-N	497.617	2.845	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1OC	102801381	AMPJAMZLSQGIJI-SELCWUDQSA-N	462.296	2.880	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@]34C(=O)N(C)c3ccccc34)ccc2O1	19861534	DDWDKADYHIYZIP-OQRWROFFSA-N	475.545	2.671	30	40	JFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)c1	32507818	IWDPBJPUGUSVQK-ZZLOOYEUSA-N	458.561	2.563	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	102741300	KHXMVABTPYCJFA-MRJHHRETSA-N	458.461	2.727	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	20264828	XZTOMPGXTZHJIH-QFIPXVFZSA-N	470.522	2.861	30	40	JFEB	
CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	86043782	KQBCIGPPRFLKLS-FEEZLWPBSA-N	478.670	2.985	30	40	JFEB	biogenic,in-vitro
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	102486456	BSOZPQSAFRCMFA-YHSLPNTHSA-N	451.475	2.865	30	40	JFEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)OCO[C@H](C)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104254230	DWIFLTQPSUTJNJ-DGQTTZFYSA-N	470.565	2.933	30	40	JFEB	
COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406355	QDFXXBBKWISFHU-HJHGFDQJSA-N	467.474	2.623	30	40	JFEB	biogenic
CC(C)[C@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)O	8861634	LYBRODOMFQZHLG-IBGZPJMESA-N	450.520	2.852	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1	9526186	CDPSHADIEIBZMO-UHFFFAOYSA-N	484.557	2.567	30	40	JFEB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(=O)n(-c2ccccc2)n1C	12982202	SHDJKLBHWHHJMR-INIZCTEOSA-N	461.478	2.521	30	40	JFEB	
COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)ccc1NC(C)=O	13074308	JCXYRVFYXDVJOH-UHFFFAOYSA-N	494.595	2.705	30	40	JFEB	
N#Cc1c(N)nc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c1C1CC1	13577362	HKKXYFAVQULNJK-UHFFFAOYSA-N	463.523	2.634	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)c(C)c1	16944694	HCWVDIIXCVOHBS-DEOSSOPVSA-N	496.560	2.931	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20310363	PPAUKTQOSHIGTL-OAQYLSRUSA-N	472.925	2.965	30	40	JFEB	
N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	102963852	HSPBEHBAMYGOAL-QWXGMBFCSA-N	467.497	2.626	30	40	JFEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)NCCc3ccccc3)n(-c3ccccc3)c2=O)cc1	2405801	BPILGIASGWMKSO-MQTOUWGYSA-N	481.577	2.770	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	6143615	XZXDKTUHSMRKNJ-QHCPKHFHSA-N	480.517	2.725	30	40	JFEB	
C=CCNC(=O)NC(=O)COC(=O)c1cn(-c2ccc(F)cc2)nc1-c1cccc(OC)c1	9986813	OMSBQRVOFKGKRU-UHFFFAOYSA-N	452.442	2.856	30	40	JFEB	
O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1	19331636	AOOMTTVLHVVELJ-LNYFBRRSSA-N	469.343	2.986	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	54982443	XZSIBNOTUHHFOF-JPJOULJCSA-N	488.493	2.874	30	40	JFEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)cc2)CC1	222832724	WLPLATUSNFVGLO-UHFFFAOYSA-N	475.954	2.934	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OC	408727819	GRROBGZSKIROHD-FVXASDCFSA-N	478.286	2.840	30	40	JFEB	
Cc1nnc(S)n1/N=C/c1cc(I)cc(I)c1O	408850900	GADNXRSNATYFSC-YIXHJXPBSA-N	486.076	2.672	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8816981	PLAKAVNDHJPHIW-YDJIHCHBSA-N	458.536	2.519	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nc2cc(Cl)ccc2c1=O	9085681	UHTKPKBEUFOYMO-HSZRJFAPSA-N	497.964	2.826	30	40	JFEB	
N#C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(F)cc1	9353472	WVQHXLHJTRRWGN-JOCHJYFZSA-N	486.569	2.832	30	40	JFEB	
C=CCn1c(C2CC2)nn(CN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1=S	12889294	CATYQIJSINUYOH-QGZVFWFLSA-N	450.634	2.740	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c(C)n1	13690775	NNFUKCQFQUUJOC-SFHVURJKSA-N	459.344	2.996	30	40	JFEB	
COc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1S(=O)(=O)N(C)C	13690783	KPKRHDBRYLXAIW-UHFFFAOYSA-N	481.578	2.794	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24147825	QQLMGICSHOFTDA-AREMUKBSSA-N	495.963	2.771	30	40	JFEB	
COc1ccccc1N1CCN(C[C@H](O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1	31291768	KLEKLDFUYOZELG-QFIPXVFZSA-N	474.561	2.793	30	40	JFEB	in-man
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32507006	HRDDXDXNRGQLST-NSARFRHESA-N	460.577	2.856	30	40	JFEB	
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1OC	57172530	LXSDIFJXEXPUOG-AAWXNRKFSA-N	471.531	2.967	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	102483164	JWIAIMNOLBKQRX-QOJBNDRUSA-N	463.494	2.843	30	40	JFEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1	6015719	GWXUUNMSUKYRNG-ZMPUUUETSA-N	469.592	2.533	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	9019918	CAYWNHZNMQZFKW-JOCHJYFZSA-N	452.507	2.614	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2	12776160	FSSFSZOJNXJKNM-OAQYLSRUSA-N	470.547	2.820	30	40	JFEB	
C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)CN4C(=O)c5ccccc5C4=O)n3)cc21	19820199	IGIGJWSLTZCMJY-UHFFFAOYSA-N	474.498	2.956	30	40	JFEB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C#N)cc1	20193847	SLKAKYMMJXJAPE-UHFFFAOYSA-N	474.543	2.523	30	40	JFEB	
CCOC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409349671	QKNCGYZNXUOZFU-UHFFFAOYSA-N	491.254	2.597	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409351147	WMHPKRYXORANDR-UHFFFAOYSA-N	494.596	2.974	30	40	JFEB	
N#Cc1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	1027074	XISGFCVPUYGKDQ-UHFFFAOYSA-N	450.314	2.594	30	40	JFEB	
Ic1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1	9310321	GJYVJJJZHLEZFE-WOJGMQOQSA-N	453.288	2.716	30	40	JFEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1	36353836	JFGPIOYEDKECMQ-IBGZPJMESA-N	450.333	2.808	30	40	JFEB	
N#CCCN1CCN(C(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1	95613839	SUSHPAYXXMGAPQ-UHFFFAOYSA-N	466.545	2.632	30	40	JFEB	biogenic
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccc(C#N)cc1)C2	1549168855	ZNXYUSLDCZBGDL-RUZDIDTESA-N	471.605	2.535	30	40	JFEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC1	4077824	KPLSAQXXYOMJBE-UHFFFAOYSA-N	488.591	2.824	30	40	JFEB	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	5540366	SIMXXVPFGGJRMS-QANUBGTFSA-N	482.583	2.556	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222270	IYKPAPJLWBLGLJ-SZXQPVLSSA-N	472.461	2.515	30	40	JFEB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)C2=O	9316743	VUWVFPQOFKWETI-PSLXWICFSA-N	472.567	2.871	30	40	JFEB	
Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n1	12513986	HLMJAHNGMYCUNK-UHFFFAOYSA-N	465.000	2.849	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309406	WMQLHWOSCFDEDI-HSZRJFAPSA-N	482.533	2.710	30	40	JFEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2071004	AWIYPVHPQAAOKG-VFJWVMJUSA-N	485.565	2.701	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	9458743	RJKBLUFKGGQEEH-SFHVURJKSA-N	491.294	2.945	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2	9583082	PXPZSMJZBNOJIG-ZDUSSCGKSA-N	455.496	2.835	30	40	JFEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1	16472484	QPEKRMRYNHTLTI-UHFFFAOYSA-N	498.605	2.977	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100875573	VLGYOMJNRHEVPL-LCUIJRPUSA-N	475.551	2.956	30	40	JFEB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1	408885805	AZUIXMNHPRTUTA-PXLXIMEGSA-N	473.532	2.725	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c1	9671822	UUYNLOZFMVRTML-UHFFFAOYSA-N	461.515	2.960	30	40	JFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	32506549	GSLURDASGIFKKC-FKHYLUAHSA-N	476.420	2.972	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCOCC3)n2C)n(-c2ccc(F)cc2)c1C	33039177	NUORUIMZPPLFCO-UHFFFAOYSA-N	469.546	2.801	30	40	JFEB	
Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2c1C	35291389	PVJWYNCTYFJJIY-UHFFFAOYSA-N	466.655	2.832	30	40	JFEB	
CCOC(=O)c1cc(/N=C(\C)c2c(OC(=O)/C(C(=O)/C=C(/C)O)=C(/C)O)cc(C)oc2=O)[nH]n1	103910754	IEYBENFFFGVMDZ-VSVLKDTJSA-N	473.438	2.757	30	40	JFEB	
N#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(S(N)(=O)=O)cc2)NC1=O	2772714	PZAPPPJUXLXDHN-YBEGLDIGSA-N	493.364	2.890	30	40	JFEB	
COc1ccc(CNC(=O)CCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1	2975599	PMCAXROZXAYLHB-UHFFFAOYSA-N	466.519	2.846	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C	12551624	YYAHHFWAAQECFS-UFFVCSGVSA-N	463.336	2.687	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	102705822	PBUGAHLXHNJMHT-JETITXFFSA-N	462.549	2.628	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8859474	DLAAMHBVVQVIIC-FQEVSTJZSA-N	499.589	2.847	30	40	JFEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1	12525726	WCHIUPKHAAPRKV-JOCHJYFZSA-N	463.563	2.598	30	40	JFEB	
C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15549332	AIOAFVUNXBAVQN-HNNXBMFYSA-N	459.528	2.697	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccco2)=C(O)C(=O)N1CCCN1CCOCC1	20218913	IDAWNFXJTLKGTD-JJNABOQBSA-N	452.507	2.988	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c(O)c1	20309561	PIGKYOIAXPSUCY-NRFANRHFSA-N	472.925	2.965	30	40	JFEB	
Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	32969364	VHWYZWHEFDJKOP-UHFFFAOYSA-N	480.546	2.889	30	40	JFEB	
CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\O)Cn1c(=O)cnc2ccccc21	40129706	FOAIQVWDKLLXRZ-UHFFFAOYSA-N	466.313	2.903	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCCC2)cc2c1OCO2	85413535	MMLOHFQJHJPPCS-JOCHJYFZSA-N	494.500	2.827	30	40	JFEB	
COCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919482	FFUFGBUCTLTXCE-FAJYDZGRSA-N	487.516	2.624	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557247	IGJSYECRWQSTQX-QWXGXRTQSA-N	462.502	2.755	30	40	JFEB	
C=CCN(C(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)c1nc2c(s1)CCCC2	25128221	OTJXEOBYBSCIOX-UHFFFAOYSA-N	488.635	2.708	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102525403	HEUGKOOLKFVNBQ-HOGKFDNTSA-N	464.518	2.536	30	40	JFEB	
N#C/C(=N\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(=O)Nc1ccccc1Cl	102949711	DNAMINKYCPPJNR-YZSQISJMSA-N	455.887	2.861	30	40	JFEB	
C=CCN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	103689735	SCJDKZKCFMQTQE-IYCJUYGXSA-N	461.587	2.941	30	40	JFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(CC)C3)cc1	3007071	CRRHBSYJCLJBJK-UHFFFAOYSA-N	488.635	2.840	30	40	JFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1	13593371	XFUDTEWRPFGZRV-UHFFFAOYSA-N	470.547	2.605	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	17782036	DRYLCWJCXFSKRV-GLEDVZQVSA-N	459.549	2.899	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12	31936864	IVXYBZMFBDVZHZ-QUPMIFSKSA-N	456.506	2.781	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	102009937	PAZGABQQAFMYLM-YIILKADPSA-N	473.522	2.506	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102553954	QCDIWFKITDXXJT-CBLITQMPSA-N	464.518	2.780	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C(C(=O)OC)=C1C	409012674	RGLXMQUTXOWIPH-DEDYPNTBSA-N	463.490	2.702	30	40	JFEB	
O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C2=NCCc3c[nH]c(c32)C1=O	1618507	IWHQWCUADMOONN-UHFFFAOYSA-N	463.129	2.930	30	40	JFEB	biogenic
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cnn1-c1ccccc1	8905169	FOYGIDWOSGSKSI-XMMPIXPASA-N	487.560	2.876	30	40	JFEB	
N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1	9546807	ZIBDMRDYHGCRIN-UHFFFAOYSA-N	455.565	2.630	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	15953344	NNPJEQRLIJYZJH-AREMUKBSSA-N	463.534	2.746	30	40	JFEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	20625219	VWGWVBBLWVDYMD-UHFFFAOYSA-N	479.581	2.561	30	40	JFEB	
Cc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1	67342056	SFCWJLRLGQCKAM-FGZHOGPDSA-N	486.663	2.736	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318846	YNJDVCCUPNAUJT-XXDZYSKCSA-N	476.576	2.557	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102528956	NDNSHLLXOLGHRU-MOBKVPTQSA-N	470.497	2.597	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cnn1-c1ccccc1	102928742	HZRABRXSHGWMKL-SBXHHDGASA-N	487.560	2.720	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	8827186	OJFYSPOAOYMJQB-HSZRJFAPSA-N	490.560	2.870	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	8996735	XDZOFWYEVOAQTO-MOBKVPTQSA-N	484.524	2.987	30	40	JFEB	
COc1cc(/C=N/NC(=S)NCCc2ccccc2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	9562686	STPWWLSPQFQNGK-CUVNCMQASA-N	484.622	2.751	30	40	JFEB	
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCN(Cc4ccccc4)CC3)c2c1C#N	20479414	JZMZJELIIXNAIZ-QFIPXVFZSA-N	455.562	2.613	30	40	JFEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21	22562739	HVNWLOYZEYSZBB-YDZHTSKRSA-N	456.524	2.505	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	102875527	CMZNDXQGBSLINC-HFEWCJDKSA-N	478.524	2.844	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634216	XPQZJCRCHFAGOV-YRUMVWCYSA-N	474.004	2.856	30	40	JFEB	
N#CCCN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1	36358787	ZPUCMELAHWSGBZ-LJQANCHMSA-N	463.332	2.535	30	40	JFEB	
CCN/C(=N\Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	100074673	BUEHPYQPARQBJN-LJQANCHMSA-N	469.519	2.733	30	40	JFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102893168	XPCNZZYEWKMNIX-MOBKVPTQSA-N	461.474	2.872	30	40	JFEB	
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)n1	5398781	STWWFXNHXLANPO-JFJDKTSWSA-N	488.573	2.957	30	40	JFEB	biogenic,in-vitro
C=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9120259	JVPYPJXKRZQKEG-UHFFFAOYSA-N	471.608	2.551	30	40	JFEB	
COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N	12565569	SJSGUAVJYVJULF-YLZCUGDYSA-N	490.516	2.979	30	40	JFEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1	12779985	GLYCXOLJNHOELF-UHFFFAOYSA-N	484.525	2.906	30	40	JFEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319180	ZHXRJFXUVHROMU-MVWSPQEZSA-N	467.613	2.698	30	40	JFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nc3ccccn23)C(=O)C(=O)N1CCCN1CCOCC1	102532032	DZAJVTZIOGQTPO-UVDRRRQGSA-N	490.560	2.795	30	40	JFEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409344017	IOBLZDVOPSUUED-SNVBAGLBSA-N	491.254	2.595	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(OC)c1	1531180572	WDCUMQZXUXBHHV-BHGWPJFGSA-N	473.327	2.866	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc12	3516445	JZLNHELXMKTXAP-AWEZNQCLSA-N	463.519	2.756	30	40	JFEB	
C=CCN(CC=C)[C@@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C	12527145	MJTIOCZRJXAXAD-NRFANRHFSA-N	452.577	2.726	30	40	JFEB	
O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	12623219	PAHZKJNAEMWRKT-UHFFFAOYSA-N	474.495	2.641	30	40	JFEB	
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br	408564848	GBUOHTHLQDALHA-UQIDSAAFSA-N	456.296	2.983	30	40	JFEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1	409302908	HBYCWBSCUDKIML-UHFFFAOYSA-N	475.255	2.975	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	1814798	GIVOZZCUDXPQDV-RNHBDSLOSA-N	476.554	2.982	30	40	JFEB	
C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1[C@@H]1CCS(=O)(=O)C1	8708239	WNAPZRUOHZOYJL-LLVKDONJSA-N	451.961	2.548	30	40	JFEB	
CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1NN=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1	8781932	ZYIAKEMWLXMEKY-UHFFFAOYSA-N	471.470	2.705	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1C	9270794	AIARRRIBVFDYOO-HXUWFJFHSA-N	463.494	2.678	30	40	JFEB	
CC1CCN(C(=O)C(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)CC1	13656086	UKYYFSZICVNENX-UHFFFAOYSA-N	467.614	2.835	30	40	JFEB	
COC(=O)/C(=N\NC(C)(C)C)[C@@H](C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O	17214726	KFDJXIPHCKWCHN-BCXSDKCESA-N	491.548	2.748	30	40	JFEB	
Cc1oc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c(C#N)c1C	23354322	OBLREFKKFHCNIN-UHFFFAOYSA-N	463.460	2.982	30	40	JFEB	
CCN(C/C(O)=N/c1ccc(Br)cc1F)C/C(O)=N/[C@H]1CCS(=O)(=O)C1	82062703	BFKLKWFNABOGNU-LBPRGKRZSA-N	450.330	2.642	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302779	CEKQOPNNZVISNZ-QPBJCBRQSA-N	458.605	2.968	30	40	JFEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1	2189743	YYRVBXQJJSWCLJ-LUDQZLGDSA-N	450.516	2.956	30	40	JFEB	
C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9593098	UJBQRTDQLYEPKI-UHFFFAOYSA-N	477.029	2.799	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)c1	11913845	CBMKLKHTQFJCSR-YLJYHZDGSA-N	459.495	2.990	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20309465	BBZGZRVNVFDFNV-HSZRJFAPSA-N	482.533	2.710	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	101308705	QTVYTUWCFVJAQD-IEFMBFDVSA-N	451.353	2.850	30	40	JFEB	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	102009289	MUIZYPJIKIZSMN-YFZFPPMRSA-N	457.523	2.888	30	40	JFEB	
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804368	QDPCKLNPLWEGMN-AQRZYSDFSA-N	469.490	2.853	30	40	JFEB	
CCOc1ccccc1/C(O)=N/C/C(O)=N/Cc1ccc(S(=O)(=O)N2CCOCC2)cc1	8893267	JRPZCOMNIPLQTH-UHFFFAOYSA-N	461.540	2.568	30	40	JFEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2c(F)cccc2Cl)cc1)N1CCOCC1	9443373	XLABCQMLFYKMGR-CIAFOILYSA-N	456.952	2.821	30	40	JFEB	
Cc1cc(C)n(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(=S)c1C#N	12943394	MFLGTUPIYPBMPL-UHFFFAOYSA-N	474.608	2.831	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1	13593644	LSUAWZZJGAILAM-JGNZBCPXSA-N	460.577	2.657	30	40	JFEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C	20310103	IKTCCNWVSKATBH-QFIPXVFZSA-N	451.523	2.705	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccs2)cc1	102369230	HLMYPXOAOSQUMH-JBCNATCCSA-N	455.580	2.862	30	40	JFEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	408805255	FMCCVOKNWHDOLC-SFQUDFHCSA-N	483.274	2.914	30	40	JFEB	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	9126039	QHFUKFWXLZACOL-UHFFFAOYSA-N	459.524	2.768	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	16695913	IYWYLTJDNYWKNM-APFMSCDFSA-N	465.578	2.960	30	40	JFEB	
Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c1	22393837	KQULHDJGXIYNNY-NRFANRHFSA-N	493.568	2.708	30	40	JFEB	
COC(=O)c1sccc1N1C(=O)[C@H]2[C@@H](C1=O)C(=C1C(=O)c3ccccc3C1=O)N[C@H]2c1ccccn1	100326790	LEXVLUIKHGUXOM-SCTDSRPQSA-N	499.504	2.713	30	40	JFEB	
COC(=O)c1sccc1N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)[C@H]2C1=O	103047842	LEXVLUIKHGUXOM-LNLFQRSKSA-N	499.504	2.713	30	40	JFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)cc1	408721078	KEWKCJTUQQFPLQ-MYKKPKGFSA-N	486.448	2.714	30	40	JFEB	
C=CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc(C(F)(F)F)c1	3364959	FUUCVONHBGEMCL-UHFFFAOYSA-N	456.442	2.927	30	40	JFEB	
O=C1CSC(N/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccco2)=N1	9244769	MTTFCLHXEDKGML-QSUUMFCUSA-N	477.955	2.896	30	40	JFEB	
O=C(Cc1cccc2ccccc12)NCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34873203	HAPRMHQOVKIXPQ-UHFFFAOYSA-N	464.547	2.608	30	40	JFEB	
CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2CCN(c3ccccc3Br)C2=O)cc1	78564609	WXBCTYXHMOGKRX-INIZCTEOSA-N	494.367	2.784	30	40	JFEB	
C=CCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O	2268363	BJKKWTLUASJLBH-UHFFFAOYSA-N	452.486	2.632	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c(OC)c1	4788968	RARLKUHNCJHCGW-GCKAQTDUSA-N	473.522	2.974	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)CC2)cc1	8726756	LDXWHYGKTPIYJO-UHFFFAOYSA-N	458.609	2.812	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	9020120	HMXGSEWRIZOFGJ-XMMPIXPASA-N	496.560	2.931	30	40	JFEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1	12550303	NLFNLVAORYJOCT-WPWMEQJKSA-N	460.538	2.911	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20218898	VZNSPWYRQDREDG-BMOUEYTDSA-N	468.506	2.607	30	40	JFEB	
N#Cc1c(NC(=O)CCN2CCN(CC(=O)N3CCCCCC3)CC2)sc2c1CCCC2	22797795	VWYYNMXGYIFCAK-UHFFFAOYSA-N	457.644	2.847	30	40	JFEB	
COc1ccc(N/N=C2/SC(=N)N=C2c2cc(F)ccc2F)cc1S(=O)(=O)N1CCOCC1	105970191	YFANFUBTGMCKAD-VOHATAEPSA-N	495.533	2.891	30	40	JFEB	
C=CCOc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	223780343	JXERGHJMOVUMJY-UHFFFAOYSA-N	460.552	2.852	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1O	409074505	MICWHLBZAYBUMK-LDADJPATSA-N	450.447	2.972	30	40	JFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccc(N2CCOCC2)cc1	9140155	NYIBWHGRXWHJLG-CJLVFECKSA-N	459.528	2.662	30	40	JFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	10326319	BOMWXXXTPVTSSX-XGCWNURASA-N	472.497	2.982	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)n(C[C@@H]2CCCO2)c1C	16680817	LADPRJLKDMIGRW-INIZCTEOSA-N	491.577	2.781	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193194	FWNRLNJWCCOKJC-OQRWROFFSA-N	475.545	2.671	30	40	JFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2C#N)C1	34802326	WDHKAOXVHGGNKI-OAHLLOKOSA-N	476.599	2.829	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8982073	CKIBWBMOKDUHGG-JOCHJYFZSA-N	464.518	2.692	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C(=O)NC1=S	9260174	SMPBGSAGVUBLNN-KPKJPENVSA-N	486.331	2.900	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2C(=O)c2cccs2)CC1	9576392	LRGLFYRERIEZFZ-UHFFFAOYSA-N	465.556	2.997	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCSCc3ccsc3)CC2)cc1	10084003	COCHPHDVGBTWIS-UHFFFAOYSA-N	450.611	2.569	30	40	JFEB	
Cc1ccc(N2/C(=N/C(=O)[C@H](C)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	13627088	UFDWDPUQKYGNAJ-WXTSZGMMSA-N	453.586	2.510	30	40	JFEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc(I)c1O	18195945	ZXBHRLAJGOXPBU-CQSZACIVSA-N	467.267	2.650	30	40	JFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20080159	HZWYNVDHFXQIQC-SFHVURJKSA-N	455.379	2.946	30	40	JFEB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	35392961	GWLXOVKWJIAADH-OAHLLOKOSA-N	491.639	2.827	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	54975221	IAWPXPJCELJACP-XTDINYQCSA-N	488.493	2.875	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1C	102872197	JUHRSVTWLABTCS-HFEWCJDKSA-N	499.539	2.701	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	16741091	RMCGGLUITZPNTN-ONVNGOMYSA-N	450.460	2.562	30	40	JFEB	
COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)c3cc(C)on3)cc2)cc1OC	20353770	VENYSEMYQDLPMB-OEAKJJBVSA-N	458.496	2.955	30	40	JFEB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccc3c(c2)CCCN3C)CC1	22735157	ARDGXCKPERHVDM-DEOSSOPVSA-N	495.027	2.637	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503796	JOHHBXOZHZEYPR-SJBDXFSSSA-N	488.031	2.852	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)CC1	35361538	LJZSZDXYTIHPRR-XMMPIXPASA-N	498.605	2.971	30	40	JFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1C	8877707	YEUFIWUFNBEPDM-UHFFFAOYSA-N	484.574	2.914	30	40	JFEB	biogenic
CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085093	DRYZRNIMVJMDBQ-JOCHJYFZSA-N	451.502	2.557	30	40	JFEB	
COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405032	OPULJVNWBALOKR-SMEDBKPVSA-N	455.463	2.550	30	40	JFEB	biogenic
COc1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1OC	2258078	ULEBCCHTHGFFOX-UVHCEKQDSA-N	474.521	2.975	30	40	JFEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nc2sc(CC)cc2c1=O	3446620	DNHMVOCYYSKWGU-QHCPKHFHSA-N	497.602	2.797	30	40	JFEB	
Cc1cc(C)n(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c(=O)c1C#N	12137519	ROPWZFAPBCXWDO-UHFFFAOYSA-N	454.552	2.628	30	40	JFEB	
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O	15709091	HUHZRKCFOAXIKG-QCUOAEKGSA-N	462.660	2.977	30	40	JFEB	biogenic,in-vitro
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	20169171	KDVNIXAUVRVGPH-GJULWVSJSA-N	470.566	2.945	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(O)c1	20309622	BCZHFGQUQOTMLE-OAQYLSRUSA-N	456.495	2.558	30	40	JFEB	
C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CC1	4237004	AVOPTHDFCOMRFR-CUBWWMDSSA-N	463.600	2.962	30	40	JFEB	biogenic,in-vitro
CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4764067	HUTWLTKAGAWUQW-JBYOLUDKSA-N	457.523	2.888	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9360326	DJKLSJPZSDYIKH-SBXHHDGASA-N	494.544	2.610	30	40	JFEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2	9738731	PJTRQVINEGHRDA-UHFFFAOYSA-N	493.497	2.926	30	40	JFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12523489	PUZQOAWKYQSQMV-GOSISDBHSA-N	484.578	2.585	30	40	JFEB	
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@H]1OC	16750508	NGYYJZPVJRGOGG-XFEAKLGESA-N	468.550	2.653	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	102879366	GRILFZIGGKYGFD-OBVHCKHUSA-N	499.564	2.809	30	40	JFEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O	409295691	FXPHDZCXXGBGMG-UHFFFAOYSA-N	475.255	2.975	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	20229661	ZNDQXMGKKWWBPF-XMMPIXPASA-N	494.544	2.767	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1	102537157	YXOBCIFNDNAPME-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13564883	IWCXRSFXFKSHCM-QFIPXVFZSA-N	455.509	2.681	30	40	JFEB	
O=S(=O)(/N=C(\Nc1nc2ccccc2o1)NS(=O)(=O)c1ccccc1)c1ccccc1	33446354	BUYCSGAGVFYDAZ-UHFFFAOYSA-N	456.505	2.963	30	40	JFEB	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)CCc3c(C)nn(CCC#N)c3C)C2)cc1	71853529	DGLVOMRJYPTRNC-OAQYLSRUSA-N	471.627	2.872	30	40	JFEB	
C=C1C[C@@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@@]12C	253371260	ARHZXCIVYQVVOK-BIVTVYLISA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Br)c1O	4178759	DEPMQRVPVLTDNV-CIAFOILYSA-N	462.352	2.995	30	40	JFEB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2c(c1)OCCO2	12930057	WJEWMHJSPYZIMH-INIZCTEOSA-N	455.536	2.608	30	40	JFEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)sc2c1CCC2	35400183	ULPOCMSESYPDHD-UHFFFAOYSA-N	470.620	2.542	30	40	JFEB	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118921775	MAPFPOBNGDJZDM-VMDJOOSYSA-N	460.571	2.843	30	40	JFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(Br)cc1	251115795	DBLZMVSNLDNBEL-WIRSXHRWSA-N	451.313	2.947	30	40	JFEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575424679	VIWFMUQHYBOQPU-CQSZACIVSA-N	487.235	2.966	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1	1811274	BWJAMXIUFOKUKG-BARSGRSVSA-N	476.554	2.982	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1C	8834955	FAAWSARABSBPKN-QFIPXVFZSA-N	499.539	2.858	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	8856332	ZSMFWFPHFKVOTE-AYWGPLOBSA-N	482.508	2.741	30	40	JFEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9243869	PXAOIHJGJKXLJY-YOSPKHMWSA-N	481.777	2.569	30	40	JFEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9334233	XCYQUTCAUXWUBK-MOBKVPTQSA-N	470.522	2.831	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	11913774	OCULRDKXVDDPMH-YWZLYKJASA-N	459.495	2.990	30	40	JFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	12552319	NEQFCARCVMSCQM-UHFFFAOYSA-N	471.564	2.930	30	40	JFEB	
COc1cc(/C=C2\SC(=S)N(CCC(=O)/N=C3/NCCS3)C2=O)cc(OC)c1OC	13400246	PYCHYWNSVBPKGU-UVTDQMKNSA-N	467.594	2.523	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	13692844	ZJWOWOZFIDDBJE-NRFANRHFSA-N	455.486	2.530	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1	16944582	CWZNSLANPYXBIJ-QFIPXVFZSA-N	451.523	2.699	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1C	102533249	WJXQYJWWNFVJQJ-AYWGPLOBSA-N	466.534	2.853	30	40	JFEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	102576580	XUFQRJXAHGUNKV-HOGKFDNTSA-N	452.507	2.840	30	40	JFEB	
O=C(O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407650	VDLJLUTWEQSURG-FCIDVOKBSA-N	453.676	2.707	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccc(F)cc1	13685508	MDUXRWQNOFAZNQ-HXUWFJFHSA-N	453.470	2.801	30	40	JFEB	
N#CCSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1	18154489	CXSVQUMVVXPPSK-UHFFFAOYSA-N	470.584	2.514	30	40	JFEB	
COc1cc(/C=N/n2c(S)nnc(C)c2=O)ccc1OS(=O)(=O)c1cc(C)ccc1C	102419855	DMYSBBLHVODWNL-SRZZPIQSSA-N	460.537	2.511	30	40	JFEB	
COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	4328365	NFRMUTNZJDQGFW-HXUWFJFHSA-N	457.534	2.985	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	4040071	UFQDSNKMNHZQSB-HXUWFJFHSA-N	485.537	2.575	30	40	JFEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(CC(=O)Nc2ccc(OC)cc2)c1=O	9692729	MUJUTDQZUAWTEL-UHFFFAOYSA-N	498.539	2.927	30	40	JFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313088	UJZWLTRXLQZGNH-JLBSRVSVSA-N	467.613	2.820	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	102703249	HYLYPZWNTHMNOH-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102727980	BRVBOTINVOPZDE-LFVOPCPISA-N	458.536	2.519	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	102869342	GYQYBDPPSBEMEM-MRJHHRETSA-N	480.498	2.675	30	40	JFEB	
N#Cc1c(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)sc2c1CCCCC2	13131239	ACYGHNNXSSYSJV-VWLOTQADSA-N	492.557	2.764	30	40	JFEB	
COC(=O)/C(=N/NC(C)(C)C)[C@@H](C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O	16958028	KFDJXIPHCKWCHN-BCDJTPRXSA-N	491.548	2.748	30	40	JFEB	
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCO3	35311917	CZCQXJGHWLZBSI-UHFFFAOYSA-N	455.452	2.524	30	40	JFEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)c(OC)c1	54333085	YKOXDPSQBPHMAC-VXPBSYOQSA-N	471.531	2.967	30	40	JFEB	
CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	4340328	WJOHZNCJWYWUJD-SQLCEKHDSA-N	494.531	2.938	30	40	JFEB	biogenic
N#CCCN(C(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1ccc(F)cc1	12523159	NVBRPCWXAYGIAD-UHFFFAOYSA-N	479.541	2.963	30	40	JFEB	
Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nn1-c1ccccc1Cl	12676432	JJCZLEAELZEAIY-UHFFFAOYSA-N	485.953	2.917	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](c3ccccc3)N(C)C)nnc12	32638423	UAHKHSOXLGOHED-HXUWFJFHSA-N	462.579	2.741	30	40	JFEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	35400080	SPNBZLJPRPAQSA-UHFFFAOYSA-N	491.639	2.829	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316019	PXAOIHJGJKXLJY-UOCPZWJTSA-N	481.777	2.569	30	40	JFEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1	6015718	GWXUUNMSUKYRNG-XNQWGTPPSA-N	469.592	2.533	30	40	JFEB	
CC1=C/C(=C(\c2cccc(S(=O)(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O	8655844	NBSHSIJNFTUXBU-CYVLTUHYSA-N	470.455	2.987	30	40	JFEB	
CN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C1(C#N)CCCCC1	10603251	AAECDZUBHBFNAB-UHFFFAOYSA-N	459.524	2.600	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	32579281	CWAGAJYXVMJXNP-FQEVSTJZSA-N	473.599	2.551	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1	35380426	HJJOTKZNMRGPKM-DEOSSOPVSA-N	480.615	2.832	30	40	JFEB	
COc1c(O)ccc(/C=N/Nc2nc(=Nc3cc(C)ccc3C)nc(N3CCOCC3)[nH]2)c1[N+](=O)[O-]	408718561	YQNSBVCOQJXCAP-ZMOGYAJESA-N	494.512	2.559	30	40	JFEB	
Cc1nc(C)n(CCNC(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)n1	585294174	OXZCHWYYNHPQHU-GOSISDBHSA-N	451.560	2.581	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C	8834935	BATGKMGOMOOMBB-QFIPXVFZSA-N	499.539	2.858	30	40	JFEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	13015414	ZCWDXTDTAJZGJH-CQSZACIVSA-N	489.461	2.548	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	102877011	MZAXEXAOLQBWQK-HFEWCJDKSA-N	464.497	2.536	30	40	JFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	118926806	XOQOMKHSENZMAZ-UDZLSOLHSA-N	495.410	2.892	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	8826922	GKWWWIRTTOQPAF-JOCHJYFZSA-N	464.497	2.692	30	40	JFEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(C(=O)OC)cc3)S2)cc1	9850566	NVPJBJCNRWXAMN-XNQWGTPPSA-N	454.508	2.822	30	40	JFEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	11907300	WWJGCCPJDJQQBS-RGHHBTPQSA-N	464.350	2.549	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1	102538767	RHHBMWZEIIIGGF-SBXHHDGASA-N	496.560	2.856	30	40	JFEB	
C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br	408564846	GBUOHTHLQDALHA-JBYOLUDKSA-N	456.296	2.983	30	40	JFEB	
COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	6177065	GXOMFKDRUIRAGN-DNTJNYDQSA-N	450.371	2.848	30	40	JFEB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N(CCC#N)c1ccccc1	22886754	KBSIHBCPCACFBQ-QGZVFWFLSA-N	460.581	2.530	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n(C[C@@H]2CCCO2)c1C	22928261	QNLRDHPYCOKYGC-NRFANRHFSA-N	479.581	2.641	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	33834415	KDVNIXAUVRVGPH-PDXHDDNESA-N	470.566	2.945	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)c1	8827091	CHKQKYCCOSEESD-DEOSSOPVSA-N	490.560	2.952	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1C	9177355	VZBYROZUDKATKY-NRFANRHFSA-N	469.538	2.957	30	40	JFEB	biogenic
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(OC)c2)cc1	9344739	TWQWMLUDVGJREM-KJODZNIWSA-N	462.549	2.628	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccn3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	9470212	NAQYGIOKVGZXKW-YSURURNPSA-N	458.309	2.630	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1	20081943	DZIAKHDAFJQIPC-JOCHJYFZSA-N	452.507	2.701	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508213	DYVRNTQTQDFUOD-JPONUYRWSA-N	464.952	2.913	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33834399	ZVMZAFXRCUUXLX-MJWYBRSISA-N	472.494	2.788	30	40	JFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c(C)n1	102749083	GWYMJQCHYVAREB-GHNGSUTGSA-N	459.344	2.839	30	40	JFEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccccc3I)c2=O)cc1	104980633	VLGFRSDMDPDAEJ-KEBDBYFISA-N	463.231	2.595	30	40	JFEB	
COC(=O)C(C(=O)CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)=C1Nc2ccccc2N1	9384517	QBRSAHISZZLHFA-HNNXBMFYSA-N	484.582	2.641	30	40	JFEB	
COc1ccc(OC)c(/C=c2\s/c(=C(/C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)c1	15906605	PLLGVDXAZVDAOR-RUIBNCROSA-N	499.596	2.785	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20171123	NLJZLNZKKWQKIR-JOCHJYFZSA-N	482.508	2.913	30	40	JFEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	102625636	TZEXZGYAKWNMMC-KVMXXHAZSA-N	490.512	2.579	30	40	JFEB	
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@]123	597427	VQNATVDKACXKTF-XELLLNAOSA-N	477.473	2.802	30	40	JFEB	biogenic,in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)c(O)c1	4763384	PJNZPOURSDCNPX-OTPBECDQSA-N	487.549	2.982	30	40	JFEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1	6038149	AYUXMDSEKUDMHZ-QMFLXTPQSA-N	453.593	2.833	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc1	9353558	MXJDVHLIFQYGOR-NRFANRHFSA-N	462.506	2.569	30	40	JFEB	
COC(=O)[C@H](/C(=N/N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O	17211265	VRDYVBUXWBMQOP-VYXJDWTESA-N	493.263	2.760	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	27017430	CAFXWKUKEAMHBX-YMFQVDJJSA-N	480.567	2.951	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1	67189985	KBGKLMQEYBKSSU-UHFFFAOYSA-N	492.561	2.940	30	40	JFEB	
COCCOC(=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	102010019	DCINNQZENLZGPP-XTDINYQCSA-N	493.940	2.857	30	40	JFEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409289627	NZKQEJOWMTVCQV-UHFFFAOYSA-N	488.298	2.937	30	40	JFEB	
COc1ccc(NC(=O)/C(=C\N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1	1637198	DCCBULCOUKXNKQ-NJQDTXFHSA-N	481.530	2.882	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2287088	AWSNUHLQETWUKS-CVGPFBNFSA-N	476.554	2.982	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C/c2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1	9137567	KJTMUZXAEILJPV-UBKPWBPPSA-N	494.121	2.919	30	40	JFEB	
N#Cc1cc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)ccc1Cl	12751571	YVEXMLLYOIFZCZ-UHFFFAOYSA-N	458.971	2.645	30	40	JFEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)/N=C(\N)Nc1nc(C)c2cc(OCC)ccc2n1	100130422	DKHAIEWNZAWXSD-XUTLUUPISA-N	462.510	2.680	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	102887947	NCGQEEQNNXGZDR-MOBKVPTQSA-N	452.507	2.982	30	40	JFEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1	225805147	KGWKKQYIUKUJBQ-UHFFFAOYSA-N	470.598	2.772	30	40	JFEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408564697	DTLVSSCUHORLGS-FSJXIACGSA-N	486.322	2.992	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1cccs1	408770150	UBHUMIGKWMVCLF-MTGKDYNDSA-N	465.556	2.762	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nc3ccccn23)=C(O)C(=O)N1CCCN1CCOCC1	8827089	PWSHKHXXEHQIDE-DEOSSOPVSA-N	490.560	2.952	30	40	JFEB	
C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2ccnc2)cc1	9540027	VPYAMUSUPNSVSV-KOEQRZSOSA-N	484.607	2.604	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)/C=C/c2ccco2)=C(O)C(=O)N1CCCN1CCOCC1	20218911	IDAWNFXJTLKGTD-ZUTVHTERSA-N	452.507	2.988	30	40	JFEB	
C=CCn1c(C)cc(C(=O)COC(=O)C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)c1C	25702881	GSSACHVQTGOXOP-UHFFFAOYSA-N	472.538	2.910	30	40	JFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC	408752696	GBXNYHIHPHPHCX-VCHYOVAHSA-N	460.293	2.929	30	40	JFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)S1	409087222	BIRLXHKIIWMWHS-ATVHPVEESA-N	477.535	2.985	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4[nH]c(=O)c(=O)[nH]c4c3)C[C@H]1C)C2=O	524730366	GVLHSVZHQFVILY-ZZDSUILFSA-N	497.891	2.806	30	40	JFEB	biogenic
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)c1C	4039871	UBUINVOZDRIFFQ-FQEVSTJZSA-N	455.511	2.567	30	40	JFEB	
CC(C)=NOC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1	12845324	LPEYFOCKXYYYRB-UHFFFAOYSA-N	459.402	2.994	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@H](c2ccccc2)c2cccs2)CC1	12906136	QIARUXOBOVCCER-XMMPIXPASA-N	480.615	2.832	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20065946	QQBCURQNSXKNLE-OAQYLSRUSA-N	456.495	2.597	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)cc2C1=O	26543715	LGSATDLARHGTMC-UHFFFAOYSA-N	495.601	2.849	30	40	JFEB	
C=CCN(CC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC)S(=O)(=O)c1ccccc1	32957799	UYFCPHHOYUJEFN-UHFFFAOYSA-N	493.607	2.750	30	40	JFEB	
O=C(O)CC[C@H](C(=O)O)[C@@H]1C(=O)/C(=C/c2cn(-c3ccccc3)nc2C(=O)O)SC1=S	96306084	CKHDEPMCJCKOOM-KDUJCLPVSA-N	460.489	2.737	30	40	JFEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(C)c21	100909603	XITGGVRVSGTFOQ-FCQUAONHSA-N	457.577	2.959	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311892	KLOXHDGYLYLAHP-UZJHTPFTSA-N	451.353	2.850	30	40	JFEB	
CCOc1cc(/C=C2\Nc3c(c(=O)n(C)c(=O)n3CC(C)C)C2=O)cc(Br)c1O	103336306	DZRBXXPGLYPHSP-QPEQYQDCSA-N	464.316	2.719	30	40	JFEB	
COc1c2c(cc3c1[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2	1818337	WPYCUHCFLWDFDL-KZQYXEPFSA-O	488.564	2.859	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1	13727785	CPOAYTIXCVUITB-NRFANRHFSA-N	454.527	2.641	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(O)c1	20309813	OYMDNQOTVKTGNH-JOCHJYFZSA-N	470.522	2.948	30	40	JFEB	
C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(=O)NC1CCCCC1	33886848	DVFULBWWHPBWFQ-JVBZFUELSA-N	489.544	2.658	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1C	408940209	BTADOHHMYOFDGW-ASVXZCSJSA-N	482.537	2.516	30	40	JFEB	
COC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409347084	OBQPZDXXZZFYOU-LLVKDONJSA-N	476.283	2.696	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409401621	BNIQCAGLTTWJST-TUEPYVCHSA-N	491.338	2.929	30	40	JFEB	
Cc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1C	13133558	DOHCEXWJNTXWGK-UHFFFAOYSA-N	456.568	2.923	30	40	JFEB	
COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1	34379970	ZEBQEEQXFTZSGI-MSXFZWOLSA-N	452.902	2.590	30	40	JFEB	
CC(C)N1C(=O)/C(=N\Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c2ccccc21	102238862	ZFQJVSAPITWDRC-ATJXCDBQSA-N	457.512	2.951	30	40	JFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12	2245101	RFNJBTWWTKPWEL-MZJWZYIUSA-N	460.494	2.602	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8904358	HATWPXDSYJIXIK-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCN2CCOCC2)C1=O)Nc1ccccc1	9403444	DZGUGIBFNSZKQO-ZPKJPUMHSA-N	483.550	2.887	30	40	JFEB	
CCn1c(COC(=O)C2CCN(c3ccc(C#N)cn3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	32873880	HNFXXPNCVHEIPF-UHFFFAOYSA-N	496.593	2.533	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(Cl)cc2)cc1	102437280	UWAAQNDFUDLDBV-MRJHHRETSA-N	455.942	2.676	30	40	JFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N\[C@H]1C[C@H]2CC[C@H]1C2	408536174	QDAJVCYTFYCEFK-SOGZDCJOSA-N	451.264	2.750	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408769200	LUMURFHDQPTZJN-FBHQFGEZSA-N	494.594	2.880	30	40	JFEB	
CCOC(=O)C(C[C@@H](c1ccc2c(c1)OCO2)[C@@H](C(=O)N(C(C)C)C(C)C)[N+](=O)[O-])C(=O)OCC	4983997	NVVNNWFTBQXQCE-UWJYYQICSA-N	494.541	2.922	30	40	JFEB	
CCCCN(CCCC)C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N\NC(=S)NN	17211480	FTGRUBGTMGYPGB-SGMWPGOQSA-N	496.594	2.674	30	40	JFEB	
COc1ccccc1C(=O)/C(C#N)=c1\s/c(=C/c2cnn(C)c2)c(=O)n1-c1cccc(Cl)c1C	96940704	FMVIXKFDHKAZCA-MDQBWMCKSA-N	490.972	2.989	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(OC)c1OC	102751681	UVUZHOKRCRXUCJ-NHFXJNLRSA-N	458.486	2.835	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	102934704	GPPQKFPVAGYOAJ-PGVNHDJNSA-N	463.494	2.924	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1	2691826	WLYNVVFQCBGQRV-WOJBJXKFSA-N	459.593	2.547	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccnc1	102538590	QNROZQWKVWBMPE-QOJBNDRUSA-N	454.527	2.577	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1cccc(F)c1	102749679	NCVQCYXEMACLTF-YDJIHCHBSA-N	453.470	2.644	30	40	JFEB	
N#Cc1ccc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1	3321866	QFZJHTWAEFWCIK-UHFFFAOYSA-N	463.412	2.974	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(C)=O)c2)cc1OC	9344336	OAPVGVTXWYNTFW-PYKVPQLXSA-N	474.560	2.822	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3S[C@H]3CCS(=O)(=O)C3)CC2)cc1	12594169	QLXZYUQWZQPLQM-FQEVSTJZSA-N	455.605	2.795	30	40	JFEB	
CCCn1c(COc2ccc(C#N)cc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	18260254	ORFWPTQAMRYEDB-UHFFFAOYSA-N	470.551	2.926	30	40	JFEB	
O=S(=O)(/N=C1\CCCN1)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1	23243351	UQLOPJPZFUELKS-UHFFFAOYSA-N	463.459	2.857	30	40	JFEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1	100446536	YYTROTUGIQISDG-FIMCBBJJSA-N	466.509	2.903	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1	102892560	XHQZUTNHSWRWTD-JBCNATCCSA-N	472.563	2.785	30	40	JFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(I)o1	409409493	VQVHHZMBYRAJEB-AGNRWKBWSA-N	461.053	2.788	30	40	JFEB	
N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCCOC[C@@H]4CCCO4)cs3)n2)CC1	585293195	DICWQNNLSMKBQT-SFHVURJKSA-N	470.599	2.910	30	40	JFEB	
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)Nc1cccnc1	1080925	PFBVEHBKXOJJAM-UHFFFAOYSA-N	452.448	2.744	30	40	JFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F	2335609	ACBQVTXYPJOGLH-LHSJRXKWSA-N	451.445	2.777	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	8439107	LIXNITUMZPVVMX-UKTHLTGXSA-N	496.326	2.515	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1	16944577	CWZNSLANPYXBIJ-JOCHJYFZSA-N	451.523	2.699	30	40	JFEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(N3CCOCC3)s2)C1=O	22357317	GJKDFEZKLXOGJB-NVAXRVGSSA-N	450.467	2.987	30	40	JFEB	
C=CCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1	36329696	PLELVSNPQIIXPF-UHFFFAOYSA-N	460.556	2.732	30	40	JFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313703	UCHVAZXQNTWNDG-ZZLOOYEUSA-N	476.576	2.557	30	40	JFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1I	408692137	FDLVXPYSIJYRKX-GXDHUFHOSA-N	464.259	2.708	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC	409402284	DQZFBJWEAGQZTQ-GVAFMPQTSA-N	466.275	2.840	30	40	JFEB	
CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1	1699855	GVFFJRUJPVCVQQ-SEVLPDGMSA-N	470.565	2.933	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1	2298414	WIINXQKAHSNBCA-PHJXOXRPSA-N	461.499	2.873	30	40	JFEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	13732303	KEOINVVTTWTTTH-HXUWFJFHSA-N	457.914	2.654	30	40	JFEB	
COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Br)c1O	39940476	DEPMQRVPVLTDNV-MTJSOVHGSA-N	462.352	2.995	30	40	JFEB	
C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100670228	VWDCULSUQNASSX-CLTLGLDDSA-N	470.522	2.750	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102716511	QQWKIOMCTWFIPO-MOBKVPTQSA-N	466.534	2.848	30	40	JFEB	
C/C(=N\O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/O)C2)([N+](=O)[O-])CC[C@@]1(C)O	104252938	CQBLHBRWIJWRDM-CKOBXZTLSA-N	458.512	2.600	30	40	JFEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(I)cc3)C2=O)c1	408534117	LIRAHZFEQJAINE-OAHLLOKOSA-N	463.231	2.901	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC	409032424	JKTRGORIUJKCOE-LCYFTJDESA-N	456.305	2.732	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccc(OC)c(OC)c3)nnc12	3316344	TXNXSDOMDJQDCY-UHFFFAOYSA-N	479.562	2.698	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O	3446583	LYPIVLKIENHCLM-UHFFFAOYSA-N	464.956	2.614	30	40	JFEB	
C=CCn1c(O)c([C@H](c2ccccn2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c(O)nc1=S	18179240	CLDJBIFCGANEHH-GFCCVEGCSA-N	457.537	2.896	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(O)c1	20309457	ZMZIJTGTYXBFLV-QFIPXVFZSA-N	452.507	2.701	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	20573498	NIYRPKBLFMQILG-ZQMYSKGWSA-N	468.579	2.907	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639541	NHRGZGSXVBUXNX-MYKXQOSBSA-N	474.004	2.856	30	40	JFEB	
N/C(=N/N=C/c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	4679148	MDLZBCVNQODELE-HGFPGGDJSA-N	475.324	2.892	30	40	JFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	8892840	RIIXMYCHLRSCRO-LJQANCHMSA-N	486.550	2.969	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	11907347	QSSVANJFJPZITM-WVTFGQHQSA-N	450.460	2.562	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c(C)c1	17123941	ZUKWZNKMDBECEQ-HSZRJFAPSA-N	496.560	2.931	30	40	JFEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccccc2Cl)c(=O)n1-c1ccccc1F	33527934	IOPQPPULRNVWCA-KDZQRKLCSA-N	453.926	2.817	30	40	JFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310407	FHSNKMUGSSOLDD-PAMSCFNVSA-N	454.570	2.722	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	102559578	FMUVUXYZCIMLHG-CFSSXQINSA-N	472.494	2.706	30	40	JFEB	
C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC(=O)OC)c2)CCOCC1	257329649	XKVNFFBHMGMUNS-UHFFFAOYSA-N	450.535	2.898	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1OC	9123159	ONFLQJIUMXCQPL-ZHHPLPSFSA-N	466.534	2.766	30	40	JFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12C(=O)N(C(C)=O)c1ccccc12	10326316	BOMWXXXTPVTSSX-CRYYWNKWSA-N	472.497	2.982	30	40	JFEB	
O=C(O)CCNC(=O)C[C@@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	12080351	KGSPRMMHUDJCSY-PYGAFPFSSA-N	463.519	2.737	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nnc1-c1ccccn1	12484626	LHOSKJMYNDQWAF-UHFFFAOYSA-N	472.596	2.816	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(S(N)(=O)=O)ccc21	100703277	UPYRFPGBQJZUIO-LCUIJRPUSA-N	489.534	2.984	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1O	408728045	ZKDOOTLYRVUBLE-USOSLKJPSA-N	478.286	2.927	30	40	JFEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nc3c(C)cccn23)=C(O)C(=O)N1CCN1CCOCC1	8827189	AYIQFGKBHLEFOJ-QHCPKHFHSA-N	490.560	2.870	30	40	JFEB	
CC(C)c1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	9435325	FLNGNXUNCVFYTG-UHFFFAOYSA-N	451.571	2.959	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1	9452819	HYKFYJVZCZHGGQ-HXUWFJFHSA-N	456.451	2.581	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c(O)c1	20309419	IQIVEJOUKWPMBC-HSZRJFAPSA-N	482.533	2.710	30	40	JFEB	
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1	25423227	MRJKKXFHPRJAKR-RGVLZGJSSA-N	460.453	2.757	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	35877307	MHDCRPPPCYERIO-PCFDJQJPSA-N	473.522	2.889	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102437285	UWAAQNDFUDLDBV-JBCNATCCSA-N	455.942	2.676	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)cc1	10453302	OBLSIQDWFIETNL-UHFFFAOYSA-N	458.590	2.819	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1OC	20219250	AHJVAVZOSVJQFD-OAQYLSRUSA-N	468.506	2.615	30	40	JFEB	
CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C/c3ccccn3)c(=O)n2-c2ccccc2)c1C	96793266	FSZPJVFCTFBCLI-TWNTUREASA-N	498.564	2.802	30	40	JFEB	
Cc1nnc(N/N=C\c2cc([N+](=O)[O-])c(N3CCCC[C@H]3C)cc2N2CCCC[C@@H]2C)n1N	408976109	PLZBSSNJZURMDI-RQOMLVBQSA-N	455.567	3.412	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	8856331	ZSMFWFPHFKVOTE-ZHHPLPSFSA-N	482.508	2.741	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	8919387	RGYCZRFVJZFIGD-HSZRJFAPSA-N	482.533	2.623	30	40	JFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)c1ccc2c(c1)OCO2	9423697	GHIZILWWAFKSSQ-AHRHJZQMSA-N	450.925	2.984	30	40	JFEB	
O=S(=O)(c1ccc(/N=C2\NN=C(c3cc(F)ccc3F)CS2)cc1)N1CCOCC1	9715875	HMGRTHJZSFNTMT-UHFFFAOYSA-N	452.508	2.714	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccco5)c4c(=O)[nH]3)CC2)cc1	12813414	YFEWODDZKFLJRO-UHFFFAOYSA-N	481.559	2.623	30	40	JFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C1CCN(S(=O)(=O)c2ccccc2F)CC1	13576461	SRHIEFFVAKQBOJ-UYRXBGFRSA-N	458.511	2.711	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20264944	DCXMEKPIMRPNNO-NRFANRHFSA-N	456.495	2.597	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504084	MNXLYKPHVBMONM-QWCNIOESSA-N	488.031	2.852	30	40	JFEB	
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404476	OJZPNCSVUYPMOZ-SMEDBKPVSA-N	485.489	2.559	30	40	JFEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1	2299736	POZIZVCTVVNEQK-FQWPPLDYSA-N	474.538	2.890	30	40	JFEB	
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCCC3)n(-c3ccc(C)cc3)c2=O)cc1	2660042	RAXZCVYAMZILHJ-RGSHQYCDSA-N	487.581	2.510	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	9293169	KLOXHDGYLYLAHP-XXCOKPDCSA-N	451.353	2.850	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(OC)cc1	9307749	PLDDXCCBJJJCNM-UHFFFAOYSA-N	459.553	2.518	30	40	JFEB	
O=S(=O)(c1ccccc1)N1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	12421508	OHUSALOHNLTNON-FQEVSTJZSA-N	477.586	2.803	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	15952771	HGGGZLZVLVAKKF-MJGOQNOKSA-N	489.933	2.892	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32634655	GZOASRXRYVKAAV-PCBDGJDSSA-N	493.529	2.832	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408769201	LUMURFHDQPTZJN-PZHBDVNGSA-N	494.594	2.880	30	40	JFEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	408804344	XTAKTYCCVQDNGK-OQLLNIDSSA-N	471.263	2.842	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)O	409353298	ISCPDBQPBFRGLC-UHFFFAOYSA-N	482.674	2.872	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409406379	QHOLMQITTKBOOR-PCNTZYQVSA-N	463.465	2.993	30	40	JFEB	
COCCc1noc(CCNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)n1	604404234	MBOSLZFQJROICP-SPSFWMDKSA-N	491.928	2.568	30	40	JFEB	biogenic
N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	3213898	XOGRJWIOHOJDPX-UHFFFAOYSA-N	454.533	2.955	30	40	JFEB	
COc1ccc(CC/N=C2\CC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N2)cc1OC	8653262	QPPBYFSCNRAUAR-IBGZPJMESA-N	455.555	2.773	30	40	JFEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	12869985	JNHAGYLMZMJLRG-UHFFFAOYSA-N	491.639	2.829	30	40	JFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1F	24192885	PBLNAHDFUJBWRY-VWLOTQADSA-N	451.498	2.795	30	40	JFEB	
N#CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1	39974816	ZZTWOYMWXMLKMA-GOSISDBHSA-N	491.953	2.511	30	40	JFEB	
N#Cc1ccc(NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1	65565348	MJHNDUQRNRZIDU-KRWDZBQOSA-N	498.508	2.553	30	40	JFEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2CN(CCN2CCOCC2)CO3)C1=O	96300854	VXKUTKYKSZLBOZ-CFRMEGHHSA-N	482.533	2.813	30	40	JFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)cc1	98001865	RVZOGNABXHWTNH-HMMYKYKNSA-N	485.587	2.926	30	40	JFEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918916	QHCQNAGGXZTXNU-VUBGWELASA-N	498.620	2.733	30	40	JFEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409355270	BZXQEFZXHOENIG-LLVKDONJSA-N	493.257	2.529	30	40	JFEB	
C[C@@H](Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O	409357858	KLLZQYFIPBPAEN-SECBINFHSA-N	477.227	2.507	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408992	SJPSAFMNDQOUIC-VQOQZMAISA-N	461.312	2.921	30	40	JFEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1	12421119	IHIVSJCVNJHRJG-UHFFFAOYSA-N	468.535	2.897	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1F	13690659	YMOOZISXBDWCJD-HXUWFJFHSA-N	458.486	2.991	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	102559019	BGEZUTGISTYHNM-JBCNATCCSA-N	467.474	2.703	30	40	JFEB	
CC1(C)CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(O)C4=CC(=O)[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]23C)O1	257459536	JWXMXJQGIRXWDG-IFYHOOPOSA-N	462.627	2.900	30	40	JFEB	biogenic,in-vitro
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1	9350684	QQVHECAMECXVMV-UYTDBDHRSA-N	461.224	2.864	30	40	JFEB	
CCc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)CC2=O)cc1	13070423	PNEIJKNHDOGLRN-KRWDZBQOSA-N	454.552	2.711	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	102691464	ODXXSGSRQYTCIG-MOBKVPTQSA-N	451.523	2.624	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	102877038	WTXDZPJONNSVEH-SBXHHDGASA-N	496.560	2.775	30	40	JFEB	
CCOc1cc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3OC)S2)ccc1O	2785299	IYCQWLGIVWZYQS-AOOMUMSASA-N	472.523	2.758	30	40	JFEB	
CC(C)(C)OC(=O)N1CCNCCN(OC(=O)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1	12359203	HPGPRCORCGDUIY-UHFFFAOYSA-N	472.627	2.870	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3[nH]c(C)c(C(=O)OC)c3C)nnc12	12427534	FNKDKJHFPTWJJP-UHFFFAOYSA-N	451.508	2.937	30	40	JFEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl	13074708	LCVWIANHQBGDFT-UHFFFAOYSA-N	460.830	2.669	30	40	JFEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	13786675	NDCAVRJJJLJVDZ-XYRMDKOISA-N	482.521	2.627	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(I)c1O	15219999	DFTBQLZDRWIIJD-DCTHBYKBSA-N	452.248	2.537	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20218918	SFRPQDUILXESQX-UPWIVDSGSA-N	452.507	2.988	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@H](c3cc(OC)cc(OC)c3)c3nccn3C)cc2C1=O	24023608	UXKIAAKIYNDZQE-OAQYLSRUSA-N	460.490	2.739	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	102879364	GRILFZIGGKYGFD-PGVNHDJNSA-N	499.564	2.809	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@H](C)C(=O)OC	409408770	ZHMLUTKJDUWSJF-PEMVHADBSA-N	491.338	2.929	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1	9245059	DQEYALOPFQRGTE-UHFFFAOYSA-N	461.547	2.768	30	40	JFEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCN5CCOCC5)c4ncn3n2)cc1	13609562	RXILVMIRIAJFAJ-MIXAMLLLSA-N	477.569	2.977	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccs1	20024598	JRIWBNVLGHYEDT-LJQANCHMSA-N	477.608	2.528	30	40	JFEB	
CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1	30880927	PHSJXSDCLKMMBB-FUDKSRODSA-N	459.612	2.940	30	40	JFEB	biogenic,in-vitro
COc1cccc(/N=C(\O)CN(C)C/C(O)=N/c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1	82062663	DPBQKSMLYAWEAR-UHFFFAOYSA-N	490.582	2.833	30	40	JFEB	
CSc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c2c(c1C#N)CC(C)(C)OC2	95473223	NVSLONJSDSBYIM-UHFFFAOYSA-N	458.613	2.744	30	40	JFEB	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	3226175	ZGVAXKFFAQSDNG-UHFFFAOYSA-N	482.521	2.907	30	40	JFEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccccc3[N+](=O)[O-])nc(N3CCOCC3)n2)cc1	8872879	NQNMSZVBGKPBQP-FYJGNVAPSA-N	465.430	2.714	30	40	JFEB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)C2=O	9316752	VUWVFPQOFKWETI-LFVRLGFBSA-N	472.567	2.871	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(O)c1	20309804	URAOBOGEOHIEBZ-HXUWFJFHSA-N	455.467	2.839	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1	33939967	HHMWXHFPVQMVCO-IQLOBPINSA-N	477.605	2.724	30	40	JFEB	
C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	103689731	SCJDKZKCFMQTQE-QSAXNBNMSA-N	461.587	2.941	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409316759	MGAODDMIPBHIRF-UHFFFAOYSA-N	488.298	2.766	30	40	JFEB	
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)C2=O)cc1	3308348	RQIGBQMFFMSYBD-RHUWMCOTSA-N	481.494	2.684	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(O)c1	20310110	GJGUNXGACMIOCF-QFIPXVFZSA-N	452.507	2.620	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC	408921562	CRYUYKWAOANPGM-RNHBDSLOSA-N	489.553	2.709	30	40	JFEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	409383841	KGQPYQQSJHHBAG-UFWORHAWSA-N	486.291	2.954	30	40	JFEB	
Cc1nc(Nc2nc(C(=O)N3CCN(C(C)C)CC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585292749	ACSNVCXGOYRTRL-GOSISDBHSA-N	468.631	2.854	30	40	JFEB	
CC(C)N1CCC(NC(=O)c2csc(Nc3nccc([C@H]4CCCN4CC#N)n3)n2)CC1	585293405	GWRSZIXNPRWEIO-LJQANCHMSA-N	454.604	2.940	30	40	JFEB	
CC(C)CCN1C(=O)c2ccc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc2C1=O	12634762	GLNHWEFVVQIZJT-UHFFFAOYSA-N	458.474	2.919	30	40	JFEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N[C@@H]1CCCc2ccccc21	20354792	AHVXCOYZZSQYCX-NJDAHSKKSA-N	455.605	2.912	30	40	JFEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc1[N+](=O)[O-]	31937184	AKRZFXBJHKFAII-IFANXRLKSA-N	498.499	2.966	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1C	102876020	SPUGKTIHOVMTEC-IAMBOQNYSA-N	481.549	2.562	30	40	JFEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(I)cc1	408538062	YTTCSSRTMLALFL-AZHAFVHUSA-N	451.264	2.877	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	1836756	YNWKRKRTAXIVQP-FQWPPLDYSA-N	476.554	2.982	30	40	JFEB	
Cc1cc(C)c[n+](C2=C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)c1	3198096	WKAYZULJDRBWMR-UHFFFAOYSA-O	464.479	2.725	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8837200	QWLBXXWIAGHYDK-HSZRJFAPSA-N	494.544	2.782	30	40	JFEB	
CN(CC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2)S(=O)(=O)c1ccc(Cl)cc1	9452952	HJEDIHXTIVMVBI-UHFFFAOYSA-N	481.983	2.954	30	40	JFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9588328	KVXMRTHQNCHYBO-UHFFFAOYSA-N	463.537	2.520	30	40	JFEB	
N#Cc1nc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)[nH]c1C#N	12544336	GEMHAEOSSUKNSE-UHFFFAOYSA-N	454.899	2.636	30	40	JFEB	
COC1=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@H]1OC	16750513	NGYYJZPVJRGOGG-PNDGYVOYSA-N	468.550	2.653	30	40	JFEB	
COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1O	18201144	CAOZOSZPTPSWEK-CYBMUJFWSA-N	468.263	2.705	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)n(Cc2ccco2)c1C	35380388	LKKPOPZCIJDFQC-UHFFFAOYSA-N	481.578	2.563	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102873966	OXMSXEMFJCKVEQ-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	8694960	CFDKEYVWCKJKJI-FQEVSTJZSA-N	458.536	2.763	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc5c(c4)OCO5)n(CC(C)C)c3nc12	13030622	SGUBECVQQMGKRC-XAYXJRQQSA-N	455.474	2.955	30	40	JFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	20310471	BSALFHSSODVIPU-OAQYLSRUSA-N	467.478	2.519	30	40	JFEB	
COC1CCN(C(=O)c2csc(Nc3cc(C)nc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1	585293365	FNRWZPLCUKRDMS-MRXNPFEDSA-N	455.588	2.939	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	8743942	SWPQAWDAAKXKMS-QHCPKHFHSA-N	463.534	2.947	30	40	JFEB	
COc1cc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)ccc1OC(=O)c1ccccc1OC	1100623	KZCLYAOBYBVPDA-LGJNPRDNSA-N	476.493	2.702	30	40	JFEB	
CCn1c(SCC(=O)/N=C2/NCCS2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	9263945	FPFSBRUFBNTUNB-NSHDSACASA-N	452.993	2.754	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1F	13685387	GUFJXPHYDJJGJA-NRFANRHFSA-N	455.486	2.530	30	40	JFEB	
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)[C@@H]1CCN(c2ccccc2Br)C1=O	78564577	OOCBYTSSLFKLIQ-ZDUSSCGKSA-N	481.324	2.934	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)cc1OC	102931964	JSTZPXNEODWWLO-HFEWCJDKSA-N	464.522	2.643	30	40	JFEB	
COc1cccc(C(=O)Oc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])c1	409408138	IUGSFGCAHKMYFT-WZBLMQSHSA-N	461.430	2.964	30	40	JFEB	
N/C(=N\N=C\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	3012522	MDLZBCVNQODELE-QPCOYWRUSA-N	475.324	2.892	30	40	JFEB	
N#Cc1ccc2c(c1)OCCOCCOCCOc1ccc(C#N)cc1OCCOCCOCCO2	8892759	QPOLQEWXIGLLNE-UHFFFAOYSA-N	498.532	2.725	30	40	JFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)c2C#N)C1	9255669	HSMZIRJJYWJBHF-MYODQAERSA-N	466.519	2.879	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)nnc12	12558213	OTUFMBDPAPWHPR-CYBMUJFWSA-N	476.518	2.680	30	40	JFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC	18199105	RVTOMYCGSNEMRS-QVKFZJNVSA-N	461.478	2.991	30	40	JFEB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)c1	409006243	IGUMDGLCLNMWBC-VROXFSQNSA-N	455.402	2.555	30	40	JFEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O	409124229	APAYEFBGDRHMHG-ZDLGFXPLSA-N	488.363	2.932	30	40	JFEB	
COc1c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	1029826	BCXMWLXODHNMRA-HYARGMPZSA-N	450.459	2.815	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	8905375	QILWSGWMMNGJJD-NRFANRHFSA-N	467.478	2.514	30	40	JFEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	13692555	HPKYOHSTKIKHRR-HXUWFJFHSA-N	457.914	2.654	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1C	20280791	RWNHESTXCDDWHB-NRFANRHFSA-N	485.537	2.620	30	40	JFEB	
COc1ccccc1-n1c(=O)/c(=C\c2ccccn2)s/c1=C(/C#N)C(=O)c1ccc(F)cc1	101022397	XVYNMAWIBHSXFW-XQWBXMLZSA-N	457.486	2.828	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	102498036	JICCUHHCWUPRJQ-JBCNATCCSA-N	452.507	2.855	30	40	JFEB	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1	1565556556	VNSYNYLBPPPRII-LEAFIULHSA-N	466.541	2.920	30	40	JFEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	9274094	NGYZMCHOKHNGMD-TWWIOWFMSA-N	464.350	2.693	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1OC	9409908	YUFGQQSABYSGMR-JYRDBTHSSA-N	460.577	2.657	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1	9424660	PZBSODOLSRSILR-SFHVURJKSA-N	491.294	2.945	30	40	JFEB	
Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3	9634468	UMODUXSBHBGTAX-UHFFFAOYSA-N	454.483	2.955	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)N(Nc2nc(C)cc(C)n2)C1=S	9933945	CSUUDGWHOCOQAM-GOSISDBHSA-N	454.556	2.832	30	40	JFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)c2C#N)C1	13027243	HSMZIRJJYWJBHF-SPSFWMDKSA-N	466.519	2.879	30	40	JFEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(OCC#N)cc3)[C@H]42)cc1	14945338	PNHQYAARBFXBNH-JNRMQSIKSA-N	471.469	2.689	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2OC)cc1	32506921	AANVFWJUOJNCQO-MVYQIASVSA-N	476.576	2.557	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304558	LUBRUZPQBTYMDK-GOQWEPIVSA-N	460.577	2.938	30	40	JFEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102889771	OLWOJMKZZIIHML-SBXHHDGASA-N	494.544	2.610	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1C	102929994	LDVJCJNPYDBVRO-HFEWCJDKSA-N	499.564	2.854	30	40	JFEB	
CCCCCOC(=O)Cn1c(SC/C(O)=N/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8582917	XZXXWFSBXXZRRH-UHFFFAOYSA-N	459.528	2.537	30	40	JFEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c12	9409946	GTPTUGBUKRVHOX-UHFFFAOYSA-N	470.547	2.871	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1	9467064	ORUHQYFUQFWRQV-UHFFFAOYSA-N	492.586	2.565	30	40	JFEB	
COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C2CC2)cc(OC)c1OC	21334123	HMWCTDHDSYVYRX-ABDMDBIXSA-N	468.535	2.992	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(OC)ccc2OC)cc1	32504100	RHOLUWCZLOIDFJ-MVYQIASVSA-N	476.576	2.557	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635330	GIRYVIYAQPIGKW-DNRSRTTPSA-N	491.994	2.995	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1	102521257	OATBWIIKCMFITJ-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@]3(C)CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	675082483	VZDGGRAVFOPLAO-MYDPMWBISA-N	455.551	2.953	30	40	JFEB	
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803849	GBLUKCAQANEAEG-DDLUMYACSA-N	453.447	2.565	30	40	JFEB	
COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OCC#N	6144324	IZNYGZMYBJFRMN-ONNFQVAWSA-N	465.491	2.840	30	40	JFEB	
COc1cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc(OC)c1OC	9410151	GLATYXOWIBGSTD-UISWCYCZSA-N	462.549	2.628	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1C	17160203	MEYUXOPYEVTTGX-JOCHJYFZSA-N	451.523	2.699	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	101288113	JTZIJGPERCURFG-ZHHPLPSFSA-N	463.534	2.790	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(OCC#N)cc6)[C@H]54)[C@H]3C2=O)cc1	103023555	CYYRCAGFNPTTNN-KVESWXSYSA-N	485.496	2.940	30	40	JFEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1	408777444	ZLXFMGVKDUVZAJ-SRZZPIQSSA-N	453.929	2.810	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32501593	IZVXHFIBZOEZFM-NNPZHPHLSA-N	462.568	2.717	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)N(Nc2nc(C)cc(C)n2)C1=S	9933946	CSUUDGWHOCOQAM-SFHVURJKSA-N	454.556	2.832	30	40	JFEB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)cc1	9949118	VLVBUFQQLYIHLY-RUZDIDTESA-N	497.555	2.995	30	40	JFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	16890286	PNEBAWFAMXODGJ-UHFFFAOYSA-N	492.604	2.559	30	40	JFEB	
O=C(O)COc1ccccc1[C@@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2[nH]c(=O)[nH]c(=O)c21	18200578	NOASNDMUNGGIHE-BBATYDOGSA-N	465.487	2.546	30	40	JFEB	
NS(=O)(=O)c1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1	20558911	UEPFOGSACCGWHY-KGENOOAVSA-N	469.544	2.820	30	40	JFEB	
N#Cc1ccc(N2CCC(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)nc1	24529142	BLIYLWGZGTXYCO-UHFFFAOYSA-N	499.453	2.951	30	40	JFEB	
C[C@@H](OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C#N	58146341	UMPCADNCSTVAJO-BDJNADPISA-N	471.579	2.668	30	40	JFEB	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(N3CCCCC3)nc(N3CCCCC3)n1)OCO2	59391866	MIAVHYCLPRSCIO-LPYMAVHISA-N	454.491	2.935	30	40	JFEB	
COC(=O)[C@H](/C(=N\N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O	104291049	VRDYVBUXWBMQOP-MRCRSPSBSA-N	493.263	2.760	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	9008420	OHUZESIKMQNHRU-UVDRRRQGSA-N	490.560	2.795	30	40	JFEB	
O=C1Nc2ccccc2/C1=N\Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]	9140151	JYPXLEOLLJJENV-UHFFFAOYSA-N	481.446	2.862	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317487	WOBSIRWKUDNDAN-OEUUXRTASA-N	474.560	2.732	30	40	JFEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223400135	CPUNLGNRCZGCLX-NRFANRHFSA-N	463.987	2.604	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1	409070191	NJGQUUAIJWJCPH-UHFFFAOYSA-N	492.962	2.759	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1776437	ZJYDXWJCXYDZCA-VLOXRPPESA-N	478.526	2.791	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	2652105	LLOKWAWNBYCYHZ-UHFFFAOYSA-N	499.618	2.883	30	40	JFEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCN(C)C)c4ncn3n2)cc1OC	9410634	DLTOSUKCOVYFRY-BRJLIKDPSA-N	451.531	2.825	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)nnc12	11022758	UVXYVNUAWIVDEK-UHFFFAOYSA-N	491.573	2.924	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccncc3)ccc2O1	24146818	VDKQKGWFOZVXCE-SBUREZEXSA-N	463.534	2.706	30	40	JFEB	
CCNC(=S)N/N=C/c1cc(I)c(OC)c(I)c1	33660209	QZKHBXKUJZZGED-GIDUJCDVSA-N	489.120	2.722	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)c3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	102705824	PBUGAHLXHNJMHT-VAYKLRKYSA-N	462.549	2.628	30	40	JFEB	
CC(C)Oc1c(I)cc(/C=N/NC(N)=S)cc1I	107787991	MKEUGSRNWICARJ-PJQLUOCWSA-N	489.120	2.850	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1	409067950	DXSPJJBOAPZFFK-UHFFFAOYSA-N	486.571	2.804	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1	1788864	ILQDBWSIMICHHE-PHJXOXRPSA-N	461.499	2.873	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	8904021	FOHRWMABDPFMRN-HXUWFJFHSA-N	455.511	2.567	30	40	JFEB	
C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCOCC1	9614924	SOZDHYGBVYCUQC-UHFFFAOYSA-N	484.409	2.694	30	40	JFEB	
COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1OCC#N	11122133	DBFYYCBMRKIDIL-GBVBUYCNSA-N	491.422	2.715	30	40	JFEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1	19077820	AQJHBQVJYRGVMN-UHFFFAOYSA-N	465.582	2.743	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102622641	DNRNMWHFUZRAFX-ZHHPLPSFSA-N	491.500	2.881	30	40	JFEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	8772591	MQPYFDYRZFIHFI-UHFFFAOYSA-N	453.929	2.853	30	40	JFEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20358240	IIRBMVZBKDFZFS-MHZLTWQESA-N	493.560	2.799	30	40	JFEB	
CCOc1cc(C#N)ccc1OCC(=O)N[C@H](c1cc(OC)cc(OC)c1)c1nccn1C	24024272	GOKNCWXPADNNFS-HSZRJFAPSA-N	450.495	2.992	30	40	JFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)cc1	31892183	PQMFQHAMBKQYTE-FQEVSTJZSA-N	463.962	2.958	30	40	JFEB	
N#CCCN(C(=O)COC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F	32860304	FZKMAOUAELMTGI-NMXPNUBJSA-N	497.567	2.794	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)c1OC	102541140	AWWBPJQEQFUSOF-PGVNHDJNSA-N	464.522	2.643	30	40	JFEB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(C#N)cc1)C2	1549166640	HEMWAFKCMLBPNM-XMMPIXPASA-N	458.562	2.619	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc([N+](=O)[O-])cc1	9284203	LKQOSQMWNMQYDG-UHFFFAOYSA-N	451.468	2.940	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@]12C(=O)N(C)c1ccccc12	9557211	BODHONCBGHRVSK-HAWMADMCSA-N	462.502	2.755	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C(\C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1	100428365	KDQTYTDPSJSQFO-YDZHTSKRSA-N	478.246	2.879	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	102502310	UWVGNFYCDIEPQY-QOJBNDRUSA-N	463.494	2.843	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1C	102520382	VBVOVFYFUIOYCT-QOJBNDRUSA-N	454.527	2.577	30	40	JFEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	409134264	OLPRBVCFIOPGNH-HMMYKYKNSA-N	470.547	2.721	30	40	JFEB	
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1)c1ccccc1	6148132	HKVZZLLBPLHTEG-WQCZUNNNSA-N	452.539	2.674	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	9045493	GXJHMKYOYIAUPX-FGGAIWKESA-N	491.525	2.881	30	40	JFEB	
O=C(O)c1ccccc1N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O	9090247	CNELPSOWFYTFOH-ZVHZXABRSA-N	484.501	2.966	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1C	9557504	YSCFOLRZSWDBJF-QLXKLKPCSA-N	462.502	2.892	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(OC)c1	13690378	ACGCOSAHHXIZTB-QFIPXVFZSA-N	452.507	2.614	30	40	JFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	13732765	FXDJEOUIRIAFEA-HXUWFJFHSA-N	458.946	2.601	30	40	JFEB	
CCOC(=O)C/C(C)=N\Nc1cc(N/N=C(/C)CC(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]	16682245	DOOCFHWMKLDUEW-YZLQMOBTSA-N	452.424	2.985	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20309883	UPAYKNSYARTBPB-NRFANRHFSA-N	452.507	2.936	30	40	JFEB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC#Cc1cccc(C(F)(F)F)c1	22975991	AUUDBWAGTHXANT-UHFFFAOYSA-N	480.508	2.827	30	40	JFEB	
C=CCn1c(Cc2ccccc2)nnc1[S@](=O)CC(=O)Nc1ccc2c(c1)OCCCO2	35683092	JIPKZWXBSHQQEN-YTTGMZPUSA-N	452.536	2.963	30	40	JFEB	
COc1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)ccc1OCC#N	58169408	FNAQIWGXSATBLS-SOFGYWHQSA-N	452.486	2.533	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	102559024	BGEZUTGISTYHNM-MRJHHRETSA-N	467.474	2.703	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102693198	CMIJIHGLRKAHRK-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	102858521	NYQQLAOLMQMJDS-COUQNMRISA-N	478.524	2.926	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1C	102931507	LYXMICHSEKWPRL-QOJBNDRUSA-N	463.494	2.522	30	40	JFEB	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12	230497448	BSCLHAMNOSOPKH-VXKWHMMOSA-N	497.629	2.950	30	40	JFEB	
COc1ccc(NC(=O)/C(=C\N2C(=O)/C(=C\c3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1	8665126	DCCBULCOUKXNKQ-RSDPMNNKSA-N	481.530	2.882	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	19723267	UNBZVPROFPIUJB-PRPYNDMISA-N	487.549	2.984	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	101288076	NKLPWXFAIRTIQG-AYWGPLOBSA-N	463.534	2.790	30	40	JFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@@H](C)C(=O)OCC	409406475	QTRBQLHGGXUXKP-SIPRGPJJSA-N	452.507	2.895	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9471108	WMFPZJVXQYOEBV-JOCHJYFZSA-N	471.506	2.690	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)o1	20229977	XEMYPBGSKKBQSK-QFIPXVFZSA-N	468.506	2.660	30	40	JFEB	
CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311284	BPPNLFQGQZAVDO-MLQXJZLRSA-N	477.402	2.868	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1O	408918528	LPNCQZUTYWNPOD-XTPYWUFDSA-N	478.286	2.783	30	40	JFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12	2250812	KQNRHXHCMDBRHG-MZJWZYIUSA-N	462.510	2.832	30	40	JFEB	
C=CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(=O)C[C@](O)(c3ccccc3)[C@@H]2C(=O)OC)cc1OC	5541924	FKUGPXAADQCKAD-HZLPDVBGSA-N	468.502	2.783	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C/c2cc(Br)cc(I)c2O)cc1	9763592	IDCRFFYBMNBNJT-REZTVBANSA-N	496.124	2.853	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12478142	UFLLAIAWPSWXOC-VXELUJGPSA-N	489.613	2.518	30	40	JFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1	20230156	WYTDYBMHXOIXOB-FQEVSTJZSA-N	453.451	2.506	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504088	MNXLYKPHVBMONM-CCPSXUOJSA-N	488.031	2.852	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1C	102872200	JUHRSVTWLABTCS-IAMBOQNYSA-N	499.539	2.701	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102889256	VUQIEPMWTYMZIW-HOGKFDNTSA-N	471.506	2.533	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	102894238	BAQQYSCXIVPTNJ-ZHHPLPSFSA-N	465.550	2.897	30	40	JFEB	
CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8438534	YJFKSLZJZKEHKW-HSZRJFAPSA-N	482.533	2.710	30	40	JFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c2C#N)C1	9255667	HSMZIRJJYWJBHF-DAOPMYJZSA-N	466.519	2.879	30	40	JFEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(CC(=O)OC)c1ccccc12	9695170	GDCVSAGXUCEWSJ-SANMLTNESA-N	482.533	2.631	30	40	JFEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)N2CCCC[C@@H]2C)cc(C#N)c1=O	12566370	RBWLACKZAIMOGT-SFHVURJKSA-N	481.549	2.776	30	40	JFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N/[C@H]1C[C@H]2CC[C@H]1C2	408536173	QDAJVCYTFYCEFK-GMDKLLAYSA-N	451.264	2.750	30	40	JFEB	
Brc1cc2c(cc1/C=N/Nc1nc(N3CCCCC3)nc(N3CCOCC3)n1)OCO2	8826752	VXCPPZHXKBDRHY-WSDLNYQXSA-N	490.362	2.636	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1	12535421	AFFXWTLLOCMJAD-UHFFFAOYSA-N	455.927	2.748	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	24147861	PMMMNBKBSALCAN-HHHXNRCGSA-N	475.545	2.912	30	40	JFEB	
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	34851999	DNMRRUFCNHHDEY-UHFFFAOYSA-N	459.380	2.872	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	51353927	RNJTWPAZJXFPGF-NWVWQQAFSA-N	480.615	2.776	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102700326	OVFBBZKQTCQSDH-NHFXJNLRSA-N	458.511	2.987	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1	102740857	RGRCHGSHZCHSHS-YDJIHCHBSA-N	456.470	2.604	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC(=O)O	408849710	YLAALKWZSVQWLH-XDHOZWIPSA-N	480.473	2.952	30	40	JFEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	409128293	DLXXUSLUDAIYBT-IZZDOVSWSA-N	460.078	2.754	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	8741467	LFZGDGPFNIJYQL-HSZRJFAPSA-N	463.534	2.947	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1	9046556	FCUKIAHXLYFWNU-QHCPKHFHSA-N	482.533	2.623	30	40	JFEB	
COCCN(C(=O)c1ccc(C#Cc2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9313845	AOAWWDXANBSHQF-UHFFFAOYSA-N	494.551	2.860	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1	12692189	TWLVOPGRBNOPEJ-UHFFFAOYSA-N	464.547	2.588	30	40	JFEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N=C1C	28615403	DDRKZQQQIKMEQQ-CBAIGBLSSA-N	460.584	2.977	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311011	BKXWTSNVPCYDNU-UTKLWERWSA-N	470.878	2.825	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102618355	WADWNCDMBXDLMV-HOGKFDNTSA-N	470.497	2.684	30	40	JFEB	
COc1cc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)cc(Br)c1O	408718451	OWAKBSNAUZRAJT-FSJBWODESA-N	472.347	2.894	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1OC	8859882	TUFBVQCVAOOURV-JOCHJYFZSA-N	452.507	2.614	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl	9445721	JDKUUNDLUOUGMB-CUNHWDNFSA-N	481.738	2.783	30	40	JFEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c1	12886503	PCZLXFNXBKGHNN-DUQUIBLKSA-N	453.447	2.774	30	40	JFEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1F	102749493	KIBDQQAOBQBVDD-MRJHHRETSA-N	458.461	2.727	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1	102798823	HRQYGWXJCSLVTG-MRJHHRETSA-N	490.553	2.924	30	40	JFEB	
C=CCn1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(/C#N)c1nnc2n1CCCCC2	3169172	ACHIONYPOLJKHA-NZMUFIEBSA-N	482.407	2.728	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1	12784449	ZAGPYZHOQFBVPV-UHFFFAOYSA-N	454.335	2.777	30	40	JFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)cc1	13231914	CKTSEGWNUMWPDV-FOKLQQMPSA-N	483.326	2.689	30	40	JFEB	biogenic
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)c2ccccc21	59489850	MTDFEEIXODTYBA-ATJXCDBQSA-N	457.512	2.952	30	40	JFEB	
COc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	100548923	YWYJUYMGMGBZPD-DARPEHSRSA-N	482.539	2.932	30	40	JFEB	
CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302555	YKHFQGARLMIDKF-JLBSRVSVSA-N	467.613	2.936	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1OC	101307152	CKSGSGPMIWHVKL-LSKMWDRESA-N	476.576	2.557	30	40	JFEB	
COc1ccc(S(=O)(=O)OCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1C(=O)O	226856939	NJFMUYDWULXNQG-UHFFFAOYSA-N	455.444	2.548	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cnn(C)c1)C2=O	524729915	OEZWNWIWYGTDSP-HIBRMCEJSA-N	471.897	2.571	30	40	JFEB	biogenic
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C[C@@H](C)O1	23752692	NBVNPKGZELECLT-OYRHEFFESA-N	496.633	2.704	30	40	JFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222869133	SDLPUZVFRNFKGH-GOSISDBHSA-N	475.586	2.776	30	40	JFEB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409363301	VLDYJLXEUAFJHI-NSHDSACASA-N	460.830	2.876	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	8826923	GKWWWIRTTOQPAF-QFIPXVFZSA-N	464.497	2.692	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9123807	BWVHGFFFBRRXBY-NBJQTASHSA-N	489.413	2.922	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1C	9271579	ALLQNZSSVDTODY-LJQANCHMSA-N	452.467	2.876	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)cc1	10453567	PACRLCGKKOOXHX-UHFFFAOYSA-N	458.590	2.819	30	40	JFEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1	12467363	JVQMLYSVAKTVOC-NVHABHRXSA-N	469.519	2.970	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1ccccc1F	12558773	CSVZRRHJZWNPQN-AUEPDCJTSA-N	471.290	2.819	30	40	JFEB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)NC2=S)cc1C	12628804	KHRJDRRWYOCWAQ-UNOMPAQXSA-N	458.565	2.834	30	40	JFEB	
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCOC)cc1	13811144	LDITWFXYZZYICG-XAYXJRQQSA-N	457.490	2.616	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1	17146769	LJNTYLIPYXELHD-DEOSSOPVSA-N	496.560	2.931	30	40	JFEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC	107658784	ZOAKHPXJOAQXNR-RIYZIHGNSA-N	459.252	2.725	30	40	JFEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O	252505304	KFNWMXLJLRPJCL-FBLCABGZSA-N	472.578	2.903	30	40	JFEB	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O	2619502	YDZFVPHCTILHBP-UHFFFAOYSA-N	458.565	2.564	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8920159	FFAGEBHFLUATKV-OAQYLSRUSA-N	467.478	2.514	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9237876	BRSJHMVOYNCGMB-FNLIHQSHSA-N	495.804	2.959	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1	9245541	FFOBEPRJMAXHCF-UHFFFAOYSA-N	469.592	2.840	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)c(C)c1	17197139	BNWRWZRKHBCPEB-JOCHJYFZSA-N	452.507	2.620	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)c(OCC)c2)cc1	102614472	ULGPPMCBFYATLV-HOGKFDNTSA-N	471.506	2.620	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O	409354319	CBEWZBCRYBAJPG-UHFFFAOYSA-N	462.256	2.609	30	40	JFEB	
CC[C@H](C)[C@H](NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1)C(N)=O	604403929	DYKNMDZKBYNCEH-ZRXHZUQLSA-N	450.919	2.654	30	40	JFEB	biogenic
CCN(CC)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c(O)c1	9140106	UBXHFXHPGAOFDZ-PXLXIMEGSA-N	477.543	2.614	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	9328503	VKHPVIYZKUKAFW-NXLSWJSLSA-N	494.544	2.720	30	40	JFEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	12522727	KSQMAPQITMGLTJ-UHFFFAOYSA-N	457.331	2.801	30	40	JFEB	
Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(Br)c1	14196764	GEAPXZYSYOAERM-UHFFFAOYSA-N	478.368	2.541	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1OC	15952046	JTBUGDAPKJJPFE-JYRDBTHSSA-N	475.592	2.685	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219507	IKPLCZDVJLUBBP-DEOSSOPVSA-N	490.560	2.952	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33746309	XZCQZFOGFNGWNL-HXUWFJFHSA-N	497.577	2.676	30	40	JFEB	
C=CCN(CC=C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1	67337333	NRLCPFWSBOPCOV-UHFFFAOYSA-N	478.018	2.882	30	40	JFEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21	100910821	AJSNFODMFXEQAY-FRQCXROJSA-N	498.413	2.679	30	40	JFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102504564	IDLCZXXLGJWCKL-WOOAAIBNSA-N	486.550	2.812	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	102509089	GNRRQYQSIUOSFO-MOBKVPTQSA-N	451.523	2.624	30	40	JFEB	
Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(/C#N)C(=O)NC(C)C	3362005	DIGHQGIPZZCJGN-ITVLZQIGSA-N	482.403	2.998	30	40	JFEB	
N#CCn1c(COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)nc2ccccc2c1=O	13147960	YJBCWERTTDGIHP-UHFFFAOYSA-N	463.453	2.976	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C)cc1	408943175	FGPJJZHRWCZUHP-LUHBCCLNSA-N	482.537	2.516	30	40	JFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O	409056350	LQFJCSRMPAQHOP-WTJGBFLNSA-N	456.090	2.764	30	40	JFEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1cccc(F)c1	409403464	IDPQERYORWOYFF-YKTUVVHCSA-N	463.465	2.993	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	9471190	RJKBLUFKGGQEEH-GOSISDBHSA-N	491.294	2.945	30	40	JFEB	
CC[C@@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2	15188489	LUXFRWZJTIPXRY-MRXNPFEDSA-N	496.501	2.963	30	40	JFEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)CC1	32933394	KGYBLHJYFMMUPP-UHFFFAOYSA-N	484.852	2.694	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1OC	102495334	NENOGGLEAOMOAS-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9185484	CWLVXRFEVVYYGF-BYNJWEBRSA-N	487.516	2.624	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)c(OCC)c2)cc1	9424180	OSGCMSVVIYSWNU-JOCHJYFZSA-N	471.506	2.777	30	40	JFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(C(=O)OC)N=C3N=NNN32)ccc1O	10231905	XTYUMQJCHOEEQT-LJQANCHMSA-N	451.439	2.708	30	40	JFEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	13732306	KEOINVVTTWTTTH-FQEVSTJZSA-N	457.914	2.654	30	40	JFEB	
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCC(=O)OC	59104829	OISUVTZNSLBCRC-UXJSVYLWSA-N	490.319	2.774	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1OC	101305875	PMECNNPAPAWHAO-XXDZYSKCSA-N	460.577	2.856	30	40	JFEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1	409354416	FDAYMXYHPBRQDT-PGMHBOJBSA-N	462.531	2.974	30	40	JFEB	
NC(=O)C1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)CC1	9281584	XPNUAYRALGBUOL-BWAHOGKJSA-N	473.938	2.790	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20218943	GSNPMIAHYHIRPS-PRSVDJLGSA-N	482.533	2.997	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(O)c1	20309722	BHTHWRWHVHBOQK-JOCHJYFZSA-N	470.522	2.948	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	35877237	JZPWITJZINYWPP-XTDINYQCSA-N	459.495	2.586	30	40	JFEB	
Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nnc1-c1ccncc1	14358845	HZNQOLCSYIRFMV-UHFFFAOYSA-N	499.622	2.859	30	40	JFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9422238	FHSNKMUGSSOLDD-DKYWCIHHSA-N	454.570	2.722	30	40	JFEB	
C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	13135388	JUJACHAOYYCXRC-UHFFFAOYSA-N	455.993	2.941	30	40	JFEB	
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O	25963949	UUQOWKABISAAPJ-UHFFFAOYSA-N	455.448	2.643	30	40	JFEB	
CCOc1cc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	100937353	ISPRVHSRODVEHE-KDTXOIQASA-N	477.402	2.868	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	102929997	LDVJCJNPYDBVRO-IAMBOQNYSA-N	499.564	2.854	30	40	JFEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1ccc(O)cc1	13774538	ODQOXPKXECFEPD-MXAYSNPKSA-N	452.902	2.677	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1	20103135	QCJAVZZVRUKSCL-IBGZPJMESA-N	457.508	2.957	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222229	HSFRVCNNOSOHLL-XHLNEMQHSA-N	463.444	2.885	30	40	JFEB	
O=C(/C=N/OCC(=O)Nc1ccc(I)cc1)Nc1ccc2c(c1)OCCO2	9452108	RRORZRJYTJUZKK-KEBDBYFISA-N	481.246	2.642	30	40	JFEB	
CCc1ccc(/N=C2\SC[C@@H](CC)N2C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	9491099	FVAVSNMVRFMITQ-TYOXBBRLSA-N	476.624	2.756	30	40	JFEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCN4CCOCC4)o3)cc2)C1	12421273	JGVIBNKTMMSLOY-SFHVURJKSA-N	473.599	2.768	30	40	JFEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20646807	UVWKUHIRQQADSW-UHFFFAOYSA-N	467.614	2.664	30	40	JFEB	
COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(CCN3CCOCC3)CO4)C2=O)c1	96300853	BEMKFQZXUQNTTB-UCQKPKSFSA-N	452.507	2.804	30	40	JFEB	
C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100670225	VWDCULSUQNASSX-YFFHVDCVSA-N	470.522	2.750	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	102705107	AIOCNYOQJVVAJT-FPUHYBSFSA-N	489.933	2.735	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1	1774108	HZXDCKOMCZPBLS-FQWPPLDYSA-N	474.538	2.890	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C	8834934	BATGKMGOMOOMBB-JOCHJYFZSA-N	499.539	2.858	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	54975217	IAWPXPJCELJACP-WOVYWWTOSA-N	488.493	2.875	30	40	JFEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59485802	XTKJCJCPPRSNNR-OQFCKVKBSA-N	462.587	2.635	30	40	JFEB	
CCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	98050630	RVOHFQLIULTWCK-JTKSJCOOSA-N	487.590	2.800	30	40	JFEB	
Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101312187	CTNUHVKTEKOSGN-MYSGOMSKSA-N	453.586	2.511	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1	102531590	FJHFOEAZHIAPKV-YDJIHCHBSA-N	487.578	2.531	30	40	JFEB	
Cc1cc(=O)oc2cc(OC(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)ccc12	8986869	SQICBESNJLLAIZ-UHFFFAOYSA-N	452.488	2.979	30	40	JFEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/NC(=O)SC3=C(C)C)NC2=O)cc1	16779020	LYGXCRVWWRTQTM-CYBMUJFWSA-N	475.552	2.843	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219329	UBVCOGJKLKHRBH-JOCHJYFZSA-N	480.517	2.774	30	40	JFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(N4CCCCC4)n3Cc3ccco3)CC2)o1	31530058	JDPYFOSJZDSLLL-UHFFFAOYSA-N	496.597	2.519	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	33766410	DEHSQVCXKKTBII-CCMJGWDWSA-N	473.522	2.889	30	40	JFEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	34902827	ROSBMXFMFAAMBN-XDCJIHQESA-N	485.533	2.998	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	35913023	BBODAHSOYNAGOG-OACQNMCBSA-N	451.475	2.969	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1	102882270	NKHNEOBAUNKERL-HOGKFDNTSA-N	451.523	2.543	30	40	JFEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCC#N)c3)c2=O)=N1	409030524	DRVVLTIKPZZUAU-QDUHJBTASA-N	459.527	2.701	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	8837424	GEFXQMVDRXDQJW-HXUWFJFHSA-N	484.509	2.856	30	40	JFEB	
Cc1cc(C)nc(N/C(=N\C(=O)CSc2nc3ccccc3o2)NCCc2c[nH]cn2)n1	20353297	VBBQPKHTPHDSFJ-UHFFFAOYSA-N	450.528	2.877	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)c1	102706388	LSUAWZZJGAILAM-LPDJZZSPSA-N	460.577	2.657	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	102931511	ZENVHSCHFVEFNO-AYWGPLOBSA-N	466.534	2.848	30	40	JFEB	
COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)OC(C)C	408605069	WSLPTRBHIMIICI-MYYYXRDXSA-N	483.573	2.857	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc(Cl)cc3[nH]c2=O)[C@H](O)c2ccco2)cc1	17948923	AOFZSBFZBLTBOC-VXCWRXKNSA-N	472.910	2.894	30	40	JFEB	
C=CCn1c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556027	ZOHLODADYPKSCC-UHFFFAOYSA-N	460.534	2.635	30	40	JFEB	
CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)CC1	59489994	BOTFEWFQHJEKSO-UHFFFAOYSA-N	486.598	2.595	30	40	JFEB	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	85340861	BUBXHOXEGBNWPX-WBTQUOTHSA-N	494.581	2.776	30	40	JFEB	biogenic,in-vitro
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	102494722	CCRAHCDNNQLGBD-IAMBOQNYSA-N	460.534	2.705	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OC(C)=O	409350408	RUJDBKBGQWPPNV-UHFFFAOYSA-N	479.230	2.523	30	40	JFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	8919567	UZYNUDIFANNQAX-OAQYLSRUSA-N	451.479	2.814	30	40	JFEB	
O=C(C[C@H]1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCN2CCOCC2)C1=O)Nc1ccccc1	9403443	DZGUGIBFNSZKQO-KHUIZHDGSA-N	483.550	2.887	30	40	JFEB	
CCN(CC)Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	9875187	PVZYECYZQRPYAT-UHFFFAOYSA-N	469.611	2.616	30	40	JFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cs1	10133680	HULIYEJOEJYZSP-UHFFFAOYSA-N	494.595	2.720	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	24507375	GJRYHCYLGGSNEE-UHFFFAOYSA-N	495.523	2.634	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	102926796	LMBSHOYXILCNED-SBXHHDGASA-N	496.560	2.775	30	40	JFEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCN4CCOCC4)o3)cc2)CC1	12421238	HDDLQFIIHQGYNQ-UHFFFAOYSA-N	473.599	2.768	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC	32507339	PXZTYNAQGUSLEH-QSXARVNPSA-N	478.567	2.683	30	40	JFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1	100918810	MAQVEKPDBOQGRC-RLBWVDARSA-N	465.578	2.960	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	100937900	QSSVANJFJPZITM-ZHEHSZEJSA-N	450.460	2.562	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1C	102487104	LNPKHQHPVWKACR-ZMESVYRVSA-N	452.467	2.720	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	102513212	COMAMCHQAHVKIU-OBVHCKHUSA-N	469.538	2.800	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	102726178	QINACBHOUUTIJX-AYWGPLOBSA-N	496.560	2.856	30	40	JFEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccccc2)C1	8427256	ZMRRYOQZAXZMSX-WCIBBKAISA-N	487.582	2.992	30	40	JFEB	
COc1ccc(OC)c(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1	8710356	PUWTZAKEJZGNOB-UHFFFAOYSA-N	467.569	2.755	30	40	JFEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	8809375	UALAWPNOSOBPRY-LGJNPRDNSA-N	452.902	2.970	30	40	JFEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)o1	8827386	OGWJOBDELQZBAY-OAQYLSRUSA-N	464.522	2.763	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8835354	QDXMYCPXPSNWOP-FQEVSTJZSA-N	487.578	2.688	30	40	JFEB	
C=CCN1C(=O)/C(=C\c2cc(OCC)c(OCC(=O)O)cc2Br)C(O)=NC1=S	16688172	FEXAVDMKAZVWCA-WDZFZDKYSA-N	469.313	2.964	30	40	JFEB	
C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	9680330	SWQOMGDFPOHHTE-VYZAVGSRSA-N	460.537	2.582	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2C1=O	9984081	ZTAOJCAQLSZDLX-UHFFFAOYSA-N	496.541	2.683	30	40	JFEB	
C[C@H]1O[C@]1(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C	15890185	XVGNCXGTKQLGAI-NKDKWEAWSA-N	458.463	2.815	30	40	JFEB	in-vitro
O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	19371662	YYTGHTDUQRDKIM-MOSHPQCFSA-N	459.340	2.881	30	40	JFEB	
O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	100041936	LMASMPWURZYBEE-UHFFFAOYSA-N	481.183	2.816	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20309850	CSQCCMOREBKERI-HSZRJFAPSA-N	466.534	2.928	30	40	JFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102507037	RXSWIUPXVGKECY-ZHHPLPSFSA-N	484.524	2.987	30	40	JFEB	
CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O	102559316	CTBVQIHJBOGZKB-WHIIXXIBSA-N	473.522	2.594	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC#N	409347433	PSIVFSIWFOJVHY-UHFFFAOYSA-N	490.257	2.890	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)O	2979253	DYNWVEMNMYMQCS-GZTJUZNOSA-N	452.488	2.718	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)NC1=S	9260182	VCHWLCVVLSTGPI-XBXARRHUSA-N	493.120	2.572	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	15952774	HGGGZLZVLVAKKF-PKOBYXMFSA-N	489.933	2.892	30	40	JFEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1	16689812	MDYVOIBXRUEGOA-UHFFFAOYSA-N	451.570	2.772	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	27017429	CAFXWKUKEAMHBX-UBXANZILSA-N	480.567	2.951	30	40	JFEB	
COc1ccc(CSCC(=O)[C@@H](C#N)C(=O)N2CCn3c2nc2ccccc23)cc1[N+](=O)[O-]	103613613	VSCJVAHPMYLCKM-OAHLLOKOSA-N	465.491	2.942	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	8743407	FZYVKSADJBXFPL-JBCNATCCSA-N	470.522	2.704	30	40	JFEB	
O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1	8762065	VMQBAZCDFSIGJM-UHFFFAOYSA-N	473.370	2.995	30	40	JFEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	9044741	XJRAIRDUIGZIOF-BUANBSPESA-N	460.534	2.705	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192905	IJXWEBCOHARXLO-SANMLTNESA-N	463.509	2.961	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	102508006	YSMNIWDXTPLJFZ-SBXHHDGASA-N	496.560	2.775	30	40	JFEB	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	153259271	XAEUKOBJPRGERY-RJQXUXSLSA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405555	QDPCKLNPLWEGMN-XESZTULISA-N	469.490	2.853	30	40	JFEB	biogenic
C=CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)S(=O)(=O)c1ccccc1F	9910565	DQLLTZVEJVXHFE-UHFFFAOYSA-N	483.587	2.672	30	40	JFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438284	XKVNMDZENLQXAD-DVCONVQISA-N	465.528	2.872	30	40	JFEB	
COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1	13388810	NYRBFXPKDAPCFB-PFONDFGASA-N	494.348	2.729	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	408986220	OTNIXYQRRLBYFI-FQWPPLDYSA-N	489.553	2.709	30	40	JFEB	
COC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409307468	UZBRNOVHGIHIDW-UHFFFAOYSA-N	490.310	2.919	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC	409344129	JJDYLSKMVDYPMO-UHFFFAOYSA-N	476.283	2.697	30	40	JFEB	
CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085102	HFWMSTAMIAOPFZ-JOCHJYFZSA-N	451.502	2.557	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1OC	32505618	XTCNPCPRPGULIJ-BFNGYNHWSA-N	482.530	2.826	30	40	JFEB	
C=CCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	32809565	HXBZWOYQFHZDTE-KRWDZBQOSA-N	474.410	2.687	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102860024	GGDQLAKRLJCMQP-LFVOPCPISA-N	457.508	2.800	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1O	222283537	DFTBQLZDRWIIJD-ASDOKNQKSA-N	452.248	2.537	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC	409145918	RGCIZNJAMGBMSR-GXDHUFHOSA-N	452.248	2.781	30	40	JFEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409358181	KPZBPUULWZQABQ-NSHDSACASA-N	476.283	2.696	30	40	JFEB	
C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1C1CCCCC1	8723983	FOADEBCCRPXZAQ-UHFFFAOYSA-N	494.621	2.978	30	40	JFEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCC(C(=O)OCC)CC2)c(C(=O)OCC)c1C	9539772	PXYJYDIVMARIRR-UHFFFAOYSA-N	466.556	2.790	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@]34C(=O)N(C)c3ccccc34)ccc2O1	9557240	CCRFDBPSCOXETI-AQZOLHLPSA-N	474.513	2.898	30	40	JFEB	
C/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1	9631132	FHAAMWKNSNZVMW-LFVJCYFKSA-N	457.508	2.833	30	40	JFEB	
C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9661884	VVJYDBLSBZVCJQ-PXLXIMEGSA-N	492.535	2.677	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101313125	BWVHGFFFBRRXBY-FLEPBTTGSA-N	489.413	2.922	30	40	JFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102528110	LLCYVNXWACCFBB-WOOAAIBNSA-N	486.550	2.812	30	40	JFEB	
C=CCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCc1ccccc1	102963337	LGIZRKKCVZDPFU-WOXHELBBSA-N	481.524	2.559	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304817	DKMFDEFFYVYULA-CKVSNKFESA-N	460.533	2.945	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1C	102695013	DWPPTFJZBZVMQA-HOGKFDNTSA-N	451.523	2.543	30	40	JFEB	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	153259159	XAEUKOBJPRGERY-YOTOJQFQSA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	408766581	CZZPNJATMGGDBO-PHJXOXRPSA-N	464.568	2.872	30	40	JFEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I	409044821	DLNFDDFJOZYPQW-NTEUORMPSA-N	471.272	2.903	30	40	JFEB	
COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804420	QDFXXBBKWISFHU-SQVRNEIYSA-N	467.474	2.623	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)c(O)c1	4763350	PJNZPOURSDCNPX-JEWAVWJGSA-N	487.549	2.982	30	40	JFEB	
CCOCCCn1c(=O)/c(=C\c2ccc(C(=O)OC)cc2)s/c1=C(/C#N)C(=O)c1ccccc1	6233748	XCLHSPMYXQMAOX-XONZCVNRSA-N	476.554	2.509	30	40	JFEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc(OC)c1O	9281370	ZGDXNDWHOFJFFR-VKMKFJCDSA-N	453.524	2.761	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1F	13732407	ZQYDFRKTESAUFX-NRFANRHFSA-N	458.486	2.991	30	40	JFEB	
O=C(Nc1cc(OC(=O)C(F)(F)F)c2nonc2c1OC(=O)C(F)(F)F)C(F)(F)F	38140860	TWPHWLDBEHOYSN-UHFFFAOYSA-N	455.145	2.659	30	40	JFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315468	BDAMGRQRYNZXAH-HPTAAFKRSA-N	450.532	2.847	30	40	JFEB	
CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O	103023012	MDFCJAJEUSRPBO-AQZVHFNDSA-N	465.535	2.546	30	40	JFEB	
CC(C)C(=O)N1C2=C(C(=O)c3ccccc32)[C@H](c2ccc([N+](=O)[O-])cc2)c2c1n(C)c(=O)n(C)c2=O	1107334	SFDJRCJFTPPBLC-SFHVURJKSA-N	486.484	2.734	30	40	JFEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	13127384	GSZFYXPIHAHVFH-HHHXNRCGSA-N	492.528	2.983	30	40	JFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	13732768	FXDJEOUIRIAFEA-FQEVSTJZSA-N	458.946	2.601	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1	102721535	IMLXFECZWBZOMV-MRJHHRETSA-N	467.478	2.739	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	102877015	MZAXEXAOLQBWQK-IAMBOQNYSA-N	464.497	2.536	30	40	JFEB	
CC(C)OC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409362164	SMPUQKMEFWVSHA-UHFFFAOYSA-N	460.830	2.876	30	40	JFEB	
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1	6147817	METMHXKLVPDDLD-UHFFFAOYSA-N	474.612	2.562	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	8438656	KBAFKLFBVHGSTP-NRFANRHFSA-N	472.925	2.965	30	40	JFEB	
COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OC	21085836	WZIVLSRVZWUBCL-ZVBGSRNCSA-N	487.273	2.520	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32501468	NSACYLDWBVSWSG-KDAGDKNYSA-N	458.605	2.886	30	40	JFEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1Cc1ccco1	35300993	MQGSLHIVYPGWDV-UHFFFAOYSA-N	466.563	2.807	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)o1	102505459	PDJVRINOHXEBJA-IAMBOQNYSA-N	464.522	2.688	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1	102741240	JQOVCKXQUMWJBE-YDJIHCHBSA-N	456.470	2.604	30	40	JFEB	
CCOc1ccc(/C=C2\C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N\C(C)=O)N2C)cc1	104302280	PBXATZZYLXNIRR-SZAMIEDLSA-N	459.458	2.789	30	40	JFEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1	408769258	MHIGLQYRSDVPAK-PHJXOXRPSA-N	464.568	2.872	30	40	JFEB	
COc1cccc(OC)c1C(=O)NC(=S)N=C1C=CC(=[S@](=O)(O)Nc2nccs2)C=C1	409416088	VCMMBCBFBJONHW-UHFFFAOYSA-N	478.577	2.699	30	40	JFEB	
N#CC12C3C4C1C1C2C3C41CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1	1772820947	HOCBGTUPHAZVPO-ROBHTCPPSA-N	485.915	2.789	30	40	JFEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	6488740	VPYOWABNKGYNIK-KZVLXBEFSA-N	488.565	2.819	30	40	JFEB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N=C(\S)NCCc1ccc(OC)c(OC)c1	16958462	YJJCBYHTYZFPJT-OBGWFSINSA-N	482.562	2.972	30	40	JFEB	
CCOC(=O)c1c[nH]nc1S(=O)(=O)/N=C(\O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	40156570	LGQSWGYZJDXWBN-UHFFFAOYSA-N	466.479	2.528	30	40	JFEB	
C=CCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(S(N)(=O)=O)ccc21	100874783	BZSVSCDTHHFZOA-JZJYNLBNSA-N	452.901	2.839	30	40	JFEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C	247930155	CFNGSKADTXWJDG-BCQIWSMJSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N/[C@@H]1C[C@H]2CC[C@H]1C2	408536171	QDAJVCYTFYCEFK-COTYFULKSA-N	451.264	2.750	30	40	JFEB	
N#CCCN(C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F	22988564	FZKMAOUAELMTGI-LCESHGHBSA-N	497.567	2.794	30	40	JFEB	
N#Cc1ccccc1COc1ccc([C@@H]2CC(=O)N=C3NC=NN32)cc1I	38200250	FLFFCNYIMLCHMS-INIZCTEOSA-N	471.258	2.918	30	40	JFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCN1CCOCC1	102928049	HQUHLIZCQUEEHV-BUANBSPESA-N	490.560	2.714	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	104233024	JEZPRTNRXGRIOT-AYWGPLOBSA-N	466.534	2.766	30	40	JFEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	409071369	JMTFREIICZXRKV-UHFFFAOYSA-N	452.488	2.615	30	40	JFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C)c(OC)c1	1270423	FVJIWGRPVDCWCN-BRJLIKDPSA-N	482.928	2.599	30	40	JFEB	
C=CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2268883	IUTPXPRAWXLFQW-UHFFFAOYSA-O	499.366	2.950	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9349788	JIBHJOMOJZPCPA-NYHFZMIOSA-N	464.518	2.937	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20218941	GSNPMIAHYHIRPS-UROCCOEBSA-N	482.533	2.997	30	40	JFEB	
N#Cc1cnn(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1N	48304046	MZOBQLOMPMHFKW-UHFFFAOYSA-N	461.853	2.750	30	40	JFEB	
CCOC(=O)C(=O)Nc1cc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)ccc1C	79191362	FVEHXWDCNMVWMZ-UHFFFAOYSA-N	466.490	2.946	30	40	JFEB	biogenic
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302619	VUWPFOZGVPAGCW-WNJSPFFUSA-N	474.604	2.586	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101313119	VYQOWULXXAIKSN-FJUFPVMVSA-N	475.386	2.532	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1C	102695008	DWPPTFJZBZVMQA-MOBKVPTQSA-N	451.523	2.543	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	23865629	BMQHPGOFDQEPAA-JOCHJYFZSA-N	472.998	2.709	30	40	JFEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cccc(Cl)c21	95474783	QHRIKZXMXKKIAW-JOCHJYFZSA-N	458.869	2.758	30	40	JFEB	
COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1	13136523	RDRBSFWZTUVROA-GOTSBPSXSA-N	498.605	2.996	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c(OC)c1	20219247	SNQDYWJCDLCVSY-QFIPXVFZSA-N	468.506	2.615	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	33834382	VCMCLBGSHOFJHZ-YIILKADPSA-N	473.522	2.594	30	40	JFEB	
CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302562	YKHFQGARLMIDKF-LHUFXSHWSA-N	467.613	2.936	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(C)c1	408942622	DWKICQGETFRPAD-ASVXZCSJSA-N	482.537	2.516	30	40	JFEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	408948372	FTTZXNOAZBXYDP-VGOFMYFVSA-N	499.273	2.865	30	40	JFEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	409127207	QIHGMEGBSCYMII-LICLKQGHSA-N	497.367	2.918	30	40	JFEB	
CCOc1cc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(N)=O	409203849	YJBQNZSESTZFQH-PKAZHMFMSA-N	496.616	2.585	30	40	JFEB	
O=[N+]([O-])c1cc(I)c(O)c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1	1614311	NYEIMKJWTQNQBX-FRKPEAEDSA-N	481.655	2.871	30	40	JFEB	
C=CCN(CC=C)C[C@@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1	8686725	IYBKQDVMFOSCSE-LJQANCHMSA-N	461.540	2.834	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)cc1	14128878	SJZQQGABKPHAHS-DEOSSOPVSA-N	498.605	2.971	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(O)c1	20309526	GQOBPQSVUPMOSO-OAQYLSRUSA-N	472.925	2.965	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc(I)c1OC	100301952	GXBWPKLPHIEJHL-WQIPKGSOSA-N	478.286	2.695	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1OC	102932913	CUKFCZHTJMUFJI-MOBKVPTQSA-N	470.497	2.597	30	40	JFEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1	409331895	DRPAYKXXRDLWQV-PCLIKHOPSA-N	493.524	2.575	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1C	8837982	FOHRWMABDPFMRN-FQEVSTJZSA-N	455.511	2.567	30	40	JFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316748	YESBBYZHLSDHMS-LHUFXSHWSA-N	467.613	2.936	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102716950	HJDDOYGITFCKHF-AYWGPLOBSA-N	482.508	2.741	30	40	JFEB	
CCOCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3ccccc3nc21	102920500	OVBLHQHKUHAXTP-MEFGMAGPSA-N	472.461	2.597	30	40	JFEB	
CCOC(=O)/C(Cc1cc(=O)n(C)c2ccccc12)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4983720	ZPDQJLCRKDQJJM-HAVVHWLPSA-N	453.411	2.929	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2CCc1ccccc1	8926170	DVYRPIFNZKAWCR-FSJBWODESA-N	483.326	2.580	30	40	JFEB	
Cc1c(N2C(=O)[C@@H](CC(=O)O)S/C2=N\C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	16712027	UKVJJYBRSCUWKM-HNHDZATFSA-N	464.503	2.604	30	40	JFEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NCCN2CCOCC2)cc1	21486933	IRZCGHFRJKOOFV-YZSQISJMSA-N	464.595	2.678	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309263	IGIMOKJMONIXJS-GOQWEPIVSA-N	460.577	2.938	30	40	JFEB	
COC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409407211	SSFDACMPVDFOTO-KMNSEVKQSA-N	477.311	2.539	30	40	JFEB	
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804413	OJZPNCSVUYPMOZ-UOEVCUDDSA-N	485.489	2.559	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(F)cc4)n(C[C@@H]4CCCO4)c3nc12	9222249	AHSHDGSMNBLUGW-UJESWYGHSA-N	457.465	2.889	30	40	JFEB	
COc1ccc(/C(C)=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1	9327418	LOFOBVJIQOOKPY-WGARJPEWSA-N	466.929	2.980	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)c1	13736193	ABTHQJOMWDUKTM-NRFANRHFSA-N	458.486	2.991	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	19727525	VUOUQQZXLUERCC-ONTRVFCTSA-N	457.523	2.888	30	40	JFEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NC2CCCC2)cc(C#N)c1=O	23658863	FHVXEGHXBCFOER-UHFFFAOYSA-N	455.486	2.564	30	40	JFEB	
Cc1cccc(Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1	39733478	MGZDSTDYDZBZBP-FOKLQQMPSA-N	467.327	2.989	30	40	JFEB	
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)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917691	ZPIRFHWAOIDNJC-ORNDOOHBSA-N	486.609	2.636	30	40	JFEB	
COC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1	409154703	KIXWIKFQFVOABW-DXNZBDRBSA-N	495.557	2.945	30	40	JFEB	
CCN(CC)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	9186023	YALGVCZFADZOGT-CJLVFECKSA-N	461.544	2.908	30	40	JFEB	
Cn1cnnc1Sc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1[N+](=O)[O-]	9613255	AFXOJIMUHLFGLQ-MRXNPFEDSA-N	453.488	2.519	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20025548	NPCMXEHXICTRPI-QFIPXVFZSA-N	452.507	2.614	30	40	JFEB	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	42878403	XAEUKOBJPRGERY-VLXOZLMASA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
C=CCN(CC=C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1	67337968	OPAYFZKMEZAGSJ-UHFFFAOYSA-N	478.018	2.707	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCC(=O)OCC	408694471	IDGNKRWXZWRMER-LDADJPATSA-N	456.495	2.770	30	40	JFEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1cccc([N+](=O)[O-])c1	9144939	SGNDWQCCNURSKJ-MXAYSNPKSA-N	481.900	2.880	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	17146766	LJNTYLIPYXELHD-XMMPIXPASA-N	496.560	2.931	30	40	JFEB	
COCCOC(=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	20561426	DCINNQZENLZGPP-WOVYWWTOSA-N	493.940	2.857	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507775	VHHPXWSQIMFZIT-JITNXMJGSA-N	478.979	2.908	30	40	JFEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507799	VTVMPCPJTLEFKP-NZBXZTISSA-N	458.561	2.645	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)cc(I)c1O	100527136	KRLLFZQERKTYRK-VKYDNKBCSA-N	464.259	2.537	30	40	JFEB	
CC(C)(C)N/N=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O	104297739	RSYCCUXZNGIGKS-JJIBRWJFSA-N	498.412	2.791	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1C	8817237	MBKCKJPLNMTXMK-JOCHJYFZSA-N	499.539	2.858	30	40	JFEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	8860054	JZRBLJWBLMCHRC-QFIPXVFZSA-N	451.523	2.781	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	11913772	OCULRDKXVDDPMH-MGPUTAFESA-N	459.495	2.990	30	40	JFEB	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C	13459254	XVGNCXGTKQLGAI-CMUMBAOHSA-N	458.463	2.815	30	40	JFEB	in-vitro
CN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S/C1=N\c1ccccc1F	13880463	XFJWERHMQCHZHT-YXKKDJNZSA-N	470.526	2.888	30	40	JFEB	
COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C1=O)cn2C	20649412	JYEFICSZCAMMRS-ZMOGYAJESA-N	463.534	2.619	30	40	JFEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1Cl	32735929	PHQGHLUCZUIXFX-MRXNPFEDSA-N	486.974	2.777	30	40	JFEB	
N#Cc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CCCC4)cc1	32747294	PROHLWQLQDZBDC-UHFFFAOYSA-N	463.563	2.679	30	40	JFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102874764	DNGDUBDUKYGGQC-IAMBOQNYSA-N	476.533	2.803	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/C=C/c1ccccc1	408943712	GAGUTGZMZQZUKI-PLWQVJNLSA-N	494.548	2.872	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	8816697	PPTKXSHWMSPOKF-QFIPXVFZSA-N	464.497	2.692	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1	9424659	PZBSODOLSRSILR-GOSISDBHSA-N	491.294	2.945	30	40	JFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(Br)s2)CC1	12948945	DKEOQKGKICKTIK-UHFFFAOYSA-N	463.401	2.964	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507757	ATLPCHAKKVVZCL-JITNXMJGSA-N	494.978	2.745	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)c1	102933240	ZBSQKVQJHVZHKM-HFEWCJDKSA-N	478.549	2.952	30	40	JFEB	
CCOc1cccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c1OCC(=O)O	409212939	NLZNJHWBTWCUBJ-MYYYXRDXSA-N	477.525	2.945	30	40	JFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	9042955	CDEOBMAMVYIHPR-HXUWFJFHSA-N	463.494	2.999	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCN(c2ccccc2)CC1	12421115	ACOFWRLMHOXCAN-UHFFFAOYSA-N	479.562	2.561	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102512082	AYRWGFJCERKRHN-GHNGSUTGSA-N	475.567	2.769	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(F)cc1	102570392	SISMFQXCMIMVKI-JBCNATCCSA-N	469.469	2.878	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409363300	VLDYJLXEUAFJHI-LLVKDONJSA-N	460.830	2.876	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	6498603	BHGDTCPANWBITB-QMHKHESXSA-N	464.518	2.626	30	40	JFEB	
CCOc1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1O	8402150	VJPLWOKIYOQLKA-OEAKJJBVSA-N	480.485	2.910	30	40	JFEB	
Cc1cc(C)c2c(c1)/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)C(O)=N2	9614052	CQFYHPSCWGBTIN-UHFFFAOYSA-N	459.484	2.650	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(Cc4nc(-c5ccc(C)cc5)no4)CC3)cc2C1=O	12757742	UXUWFUWVIPGUSY-UHFFFAOYSA-N	471.517	2.785	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N(Cc2ccccc2)Cc2ccco2)CC1	12906291	MKBMUZPZJMCTNP-UHFFFAOYSA-N	478.574	2.687	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20102198	CFIHXDSYFJYCSJ-NRFANRHFSA-N	456.495	2.685	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	54975219	IAWPXPJCELJACP-RDBACFOTSA-N	488.493	2.875	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1OC	101307142	CKSGSGPMIWHVKL-BLUJNEACSA-N	476.576	2.557	30	40	JFEB	
N#CCCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	9111744	OJXNAIKACPUHQK-UHFFFAOYSA-N	496.618	2.841	30	40	JFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	12757909	JRKOSYSTZIJHAG-NRFANRHFSA-N	470.522	2.861	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nnc1[C@@H]1COc2ccccc2O1	12770366	QMQGICBGYVXHIO-IBGZPJMESA-N	472.567	2.870	30	40	JFEB	
C=CCn1c(N2CCN(C(=O)COc3c(C)cccc3C)CC2)nc2cc3c(cc2c1=O)OCCO3	28558698	KRLGRQFUZILGRU-UHFFFAOYSA-N	490.560	2.698	30	40	JFEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC#N)cc3Br)C2=O)o1	108184868	IYRHADAEVCCDPV-AUWJEWJLSA-N	490.266	2.833	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	8465360	FJRFFGBNPFCCID-MRJHHRETSA-N	472.563	2.909	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9123291	DVLMLZZGOLKFKE-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	19353024	POZAKHYWRDHTQE-UHFFFAOYSA-N	470.551	2.583	30	40	JFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639561	VVEDNRPZTZQMGU-WBWGMUNBSA-N	478.377	2.939	30	40	JFEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)ccc21	95478469	VGVBMFXHMJZUDR-JOCHJYFZSA-N	458.869	2.758	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	101288244	QQUCDYSDLVLZOX-AYWGPLOBSA-N	463.534	2.790	30	40	JFEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)s1	225655578	VOBKNKWLQAJHEF-UHFFFAOYSA-N	463.404	2.983	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1OC	408928131	ZVXYYYVTVRBUIE-RNHBDSLOSA-N	489.553	2.709	30	40	JFEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	409346511	LEJUNHWBIFJSTF-GIJQJNRQSA-N	467.506	2.565	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C)cc1	9308437	SEZKCOFGSMJJHB-OAQYLSRUSA-N	472.563	2.860	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9360329	DJKLSJPZSDYIKH-NXLSWJSLSA-N	494.544	2.610	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)cc1	9744864	AFCRUPJLUCBZSS-LJQANCHMSA-N	454.552	2.555	30	40	JFEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccccc2[N+](=O)[O-])c(=O)n1-c1ccccc1	12488548	UKDRWXLTIGOZKE-VEESZLCBSA-N	484.541	2.676	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	13692843	ZJWOWOZFIDDBJE-OAQYLSRUSA-N	455.486	2.530	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)c(C)c1	17197141	BNWRWZRKHBCPEB-QFIPXVFZSA-N	452.507	2.620	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)nnc1-c1ccoc1C	31529377	SBZCNWFLURHCDQ-UHFFFAOYSA-N	453.528	2.642	30	40	JFEB	
CC1(C)CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(O)C4=CC(=O)[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O1	257459537	JWXMXJQGIRXWDG-ZKPFIXJJSA-N	462.627	2.900	30	40	JFEB	biogenic,in-vitro
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC	104353026	DQZFBJWEAGQZTQ-IQVBRWSCSA-N	466.275	2.840	30	40	JFEB	
CC(=O)O[C@H]1O[C@@H](/C=N\N(C)C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O	5371370	IKFPDKZTSBDVRM-ZJGGTMKMSA-N	484.549	2.924	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)CC1	12609314	HJXNETFBUOUHHD-UHFFFAOYSA-N	470.498	2.597	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1	13120700	HHFRQMDTKKYSFJ-UHFFFAOYSA-N	478.368	2.598	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1OC	101312161	UYJURWCZAPVBBT-ZBMNEDONSA-N	460.577	2.856	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2	102695852	BTYHXMGFHGSDBW-MRJHHRETSA-N	470.547	2.663	30	40	JFEB	
CN(C)c1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408535384	NWHZRRWBYXXXTN-MRXNPFEDSA-N	476.274	2.959	30	40	JFEB	
C/C(O)=N\[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9987335	FWBFAMYIOLPQAT-QFIPXVFZSA-N	454.552	2.589	30	40	JFEB	
CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)ccc1=O	14677714	YEYHNVJHNVPQSL-UHFFFAOYSA-N	465.485	2.926	30	40	JFEB	
COc1ccc(S(=O)(=O)N(C)C)cc1/N=C(\O)CS[C@@H](C)C(=O)Nc1cc(C)on1	15940326	FDJPPVCAXADYBI-LBPRGKRZSA-N	456.546	2.590	30	40	JFEB	
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)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917688	ZPIRFHWAOIDNJC-VALCTFCLSA-N	486.609	2.636	30	40	JFEB	
C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	226092173	OWJLGHPNCCCNRU-INIZCTEOSA-N	462.296	2.934	30	40	JFEB	
O=[N+]([O-])c1ccc(-n2cccc2/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc1	409334507	SGQCTMFWJQVKDB-FMCGGJTJSA-N	459.401	2.884	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9008406	LDQAWJUCKJEDDL-MOBKVPTQSA-N	470.522	2.831	30	40	JFEB	
CCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2cc(S(N)(=O)=O)ccc21	9373583	QICAAXJOHONYHR-UHFFFAOYSA-N	488.551	2.994	30	40	JFEB	
COc1cccc(/C(N)=N\OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)c1	12655413	PFTQVZLSUWVZGM-OAQYLSRUSA-N	453.520	2.865	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	13733615	KCTSRYDOYLVCMR-OAQYLSRUSA-N	458.461	2.884	30	40	JFEB	
O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)cc1	26442256	UPPHQONSKKOYID-UHFFFAOYSA-O	453.334	2.869	30	40	JFEB	
N#Cc1c(N)n[nH]c1CCCCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	9377085	IUDGLXJPIOEUTH-UHFFFAOYSA-N	470.530	2.946	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1	13552197	SKJSCNIWESQMTR-NRFANRHFSA-N	467.478	2.896	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20262879	FKOCZJMEKLXIRK-QFIPXVFZSA-N	470.522	2.988	30	40	JFEB	
N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1	58305098	XNPKSXSDAJWESJ-UHFFFAOYSA-N	465.329	2.735	30	40	JFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101317226	ROVXNKUFXIBVFZ-NTWJMAJXSA-N	481.640	2.938	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	1766984	PUDGEZXVUZEOFN-WLJFKGHSSA-N	480.542	2.883	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9424339	XQGVZWBXZHJTEE-FQEVSTJZSA-N	456.451	2.581	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1	9628310	AFFJZJBVFVHDGU-QGZVFWFLSA-N	455.536	2.838	30	40	JFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc([N+](=O)[O-])ccc1Cl)C1=C(N2)c2ccccc2C1=O	18219571	RXEWBLJGQDXPMP-OAHLLOKOSA-N	450.838	2.811	30	40	JFEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1Cl	32735930	PHQGHLUCZUIXFX-INIZCTEOSA-N	486.974	2.777	30	40	JFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315466	BDAMGRQRYNZXAH-XTHZKXGESA-N	450.532	2.847	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	102726180	QINACBHOUUTIJX-ZHHPLPSFSA-N	496.560	2.856	30	40	JFEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(OC)nc(N4CCOCC4)n3)o2)c([N+](=O)[O-])c1	408718536	VZSHQEQDZGZINS-YDZHTSKRSA-N	497.468	2.508	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)NC1=S	408903684	WHHJBJMNOHQMKW-MHWRWJLKSA-N	453.476	2.995	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	409322261	IRMKSWGFBFFPLA-UHFFFAOYSA-N	473.327	2.866	30	40	JFEB	
CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc2C1=O	9120602	NRWFIAFJKMUUIP-UHFFFAOYSA-N	464.434	2.904	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1	9634336	ZXPKEYCOZGMLSU-OAQYLSRUSA-N	488.569	2.597	30	40	JFEB	
N#Cc1c(NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)sc2c1CCCC2	14112886	NUDRFGOSFUEQAU-QGZVFWFLSA-N	491.566	2.973	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2cc(OC)ccc2OC)cc1	102895369	MTWHSPAEJRKCAE-HOGKFDNTSA-N	471.506	2.533	30	40	JFEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	833614	FATPEDPTWKMGDI-YDJIHCHBSA-N	491.594	2.763	30	40	JFEB	
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12	8767550	KEZARHOVHNVLDW-OAQYLSRUSA-N	477.311	2.794	30	40	JFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1	12507796	INEUFGKPTHIBSJ-DHRITJCHSA-N	466.929	2.980	30	40	JFEB	
N#CCSc1ccccc1NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1	17955735	RXIPENPILATHCY-RUZDIDTESA-N	490.541	2.925	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32639618	HMUVNSOUVCMUKA-JPONUYRWSA-N	480.951	2.749	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302892	YNANAQQKNIRQAE-NPKXOGHUSA-N	474.604	2.586	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9044147	FRAALUVFFGNGGW-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc([N+](=O)[O-])c4)n(C[C@H]4CCCO4)c3nc12	9222380	FNFRZOSJPCSGIY-JWYWCWIRSA-N	484.472	2.658	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc1	9353564	MXJDVHLIFQYGOR-OAQYLSRUSA-N	462.506	2.569	30	40	JFEB	
CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(I)c1OC(C)=O	13914422	MOLJVWKCNRYBQD-QPEQYQDCSA-N	474.276	2.722	30	40	JFEB	
C[C@@H]1O[C@@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C	15890182	XVGNCXGTKQLGAI-AHSRCWQMSA-N	458.463	2.815	30	40	JFEB	in-vitro
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccncc3)oc12	102531434	SJDFVGSLMBJVTD-HOGKFDNTSA-N	477.517	2.980	30	40	JFEB	
CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12	230497215	TUOLXDJYWZRBJY-PMACEKPBSA-N	468.591	2.727	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1	245229851	HHMWXHFPVQMVCO-SSKCJALSSA-N	477.605	2.724	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(C)c(C)c2c1=O	1811795	FQJHKPAAIUSZRW-UHFFFAOYSA-N	464.594	2.639	30	40	JFEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13623507	RNJTWPAZJXFPGF-QFWMQHCXSA-N	480.615	2.776	30	40	JFEB	
COc1ccc(/C(C)=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	26712483	UALAWPNOSOBPRY-ZMFRSBBQSA-N	452.902	2.970	30	40	JFEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc1	50582379	UAWFUQJELSEKAG-UJZDEDLLSA-N	469.501	2.758	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	102727649	MBVHDFYZQHUUNV-HOGKFDNTSA-N	451.523	2.624	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C(=O)NC1=S	408901878	IFXQTAQZEGTFCD-SFQUDFHCSA-N	469.494	2.665	30	40	JFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)cc1	12558820	FSOAKZYBYXVKDR-FOKLQQMPSA-N	483.326	2.689	30	40	JFEB	
O=S(=O)(Nc1cccc(C#Cc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12560690	ZNYGVPROLMBWBK-UHFFFAOYSA-N	482.583	2.908	30	40	JFEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)sc2c1CCCCC2	13031233	YJXUBASMANAVRD-UHFFFAOYSA-N	476.599	2.973	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	33834414	KDVNIXAUVRVGPH-UPKQVVFYSA-N	470.566	2.945	30	40	JFEB	
Cc1cccc(Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1	96306654	OXDMGQXGHSCJSZ-WYMPLXKRSA-N	481.354	2.999	30	40	JFEB	
CCOc1cc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	100937356	ISPRVHSRODVEHE-SCEFNNRXSA-N	477.402	2.868	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314408	RNWCVLJQWNGHCQ-YMGJWICHSA-N	451.353	2.850	30	40	JFEB	
Cc1cc(Nc2nc(C(=O)N3CCN(C(C)C)CC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585295065	YXEMXKUMPDXNPO-GOSISDBHSA-N	468.631	2.854	30	40	JFEB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1cccc(C#N)c1	8720378	JSZALNCOFVQAEV-MRXNPFEDSA-N	470.551	2.593	30	40	JFEB	
Cc1ccc(Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	8905041	GGDJAQANRNQYCK-WYMPLXKRSA-N	481.354	2.999	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1OC	13688479	LKIPUAWKDNRRFT-HXUWFJFHSA-N	454.527	2.641	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)cc1	14128877	SJZQQGABKPHAHS-XMMPIXPASA-N	498.605	2.971	30	40	JFEB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C#N	20416339	YFJAYKUQSYOVNB-UHFFFAOYSA-N	474.543	2.523	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	33834283	UAODTNFPIIUOGT-XFPJRNFQSA-N	473.522	2.594	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(N)(=O)=O)ccc21	100875611	BPOFUABISQKGFT-SDXDJHTJSA-N	456.368	2.549	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C	102533223	IXVLTKJHACHZJC-IAMBOQNYSA-N	499.539	2.701	30	40	JFEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	102576587	XUFQRJXAHGUNKV-MOBKVPTQSA-N	452.507	2.840	30	40	JFEB	
Cc1cc(Nc2nc(C(=O)NCc3snnc3C)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585293571	JDLHZEQTBPXKII-AWEZNQCLSA-N	469.600	2.778	30	40	JFEB	
C=CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nc2ccsc2c1=O	12870875	UJHMTVAWCBPPLE-UHFFFAOYSA-N	470.620	2.885	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3N(C)C)cc2C1=O	14867404	PDNRXCVJILHLCH-UHFFFAOYSA-N	484.578	2.817	30	40	JFEB	
C[C@@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1sc2c(c1C#N)CCCCC2	13000315	LSLLXEMBFVZHSU-CYBMUJFWSA-N	460.556	2.869	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1ccncc1	16194012	UILSQNUIQGCRTO-UHFFFAOYSA-N	467.507	2.830	30	40	JFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(OCC(=O)O)cc2)cc1OC	18199045	UWDHPMUUXLXHHN-NPMXOYFQSA-N	491.504	2.757	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	32504744	UEOMPKBNBWJUSF-NZBXZTISSA-N	460.577	2.544	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102622649	DNRNMWHFUZRAFX-AYWGPLOBSA-N	491.500	2.881	30	40	JFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)cc1	102879561	TWXWEDNGPYNDLN-WOOAAIBNSA-N	478.954	2.658	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)O	118918820	WTEHIYJRQNEEGH-JKISNFFISA-N	475.582	2.772	30	40	JFEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)OC)C2=O)cc1Br	408549669	WOSKOEPDBBLBDQ-GHXNOFRVSA-N	474.105	2.842	30	40	JFEB	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1C	408776418	NZDBJIZFAYYXDO-WYMPLXKRSA-N	454.508	2.549	30	40	JFEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409157279	UWCSDURNMQCWBO-DXNZBDRBSA-N	495.557	2.945	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CC)CC)ccc1-2	973052	AEESOEJLSASDMP-UHFFFAOYSA-N	465.597	2.955	30	40	JFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	8726513	IFADKCZNIXGOAX-HNNXBMFYSA-N	478.368	2.621	30	40	JFEB	
O=C(C[C@@H]1S/C(=N/N=C2/C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Br)cc1	9075612	AKEACHLWEHLAIS-AWEZNQCLSA-N	472.324	2.722	30	40	JFEB	
COC(=O)c1sc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C	22747496	GAVBVQXHDCHSEK-UHFFFAOYSA-N	489.535	2.586	30	40	JFEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@H]45)[C@H]3C2=O)cc1	100204981	PNHQYAARBFXBNH-VWBQFJCQSA-N	471.469	2.689	30	40	JFEB	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)cc1	4235822	JVGGBQQBRUWWEB-DOIPELPJSA-N	450.451	2.666	30	40	JFEB	biogenic,in-vitro
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	6191013	OSOUIBNSKWDOAI-JOCHJYFZSA-N	491.338	2.672	30	40	JFEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	8383632	XSHAVHKNOQAGOS-DEOSSOPVSA-N	494.544	2.767	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	8779377	RHVFJTDPTSBPMY-JOCHJYFZSA-N	482.533	2.623	30	40	JFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8834747	YEOWYFDRBROCBW-QHCPKHFHSA-N	466.534	2.923	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1	9724002	FAOGBZIYGZYPAD-UHFFFAOYSA-N	498.568	2.953	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1=O	14242113	AQVHNGSAZNLGRH-CQSZACIVSA-N	461.474	2.778	30	40	JFEB	
CCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	584578404	RVOHFQLIULTWCK-LSBAASHUSA-N	487.590	2.800	30	40	JFEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265110	FRYUIGOPNWDXRJ-JOCHJYFZSA-N	470.522	2.988	30	40	JFEB	
COCCNC(=O)[C@@H](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	20466470	UIZQZFUTXNTGSP-CHYNBCOXSA-N	455.599	2.879	30	40	JFEB	biogenic,in-vitro
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	35079486	UNBZVPROFPIUJB-XDCJIHQESA-N	487.549	2.984	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCN2CCCC2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2	96335853	YYOSZJYQYHKGEW-HSZRJFAPSA-N	478.501	2.861	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318317	DUIHGPNBKBLRFP-XWFMMPOZSA-N	467.613	2.820	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC	408727182	DQZFBJWEAGQZTQ-SVSZDKMXSA-N	466.275	2.840	30	40	JFEB	
CCOC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409366409	RDWJDNSGXTUECU-UHFFFAOYSA-N	493.257	2.531	30	40	JFEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OC(=O)c1ccccc1	663081	ZCVWERBJFDNDNE-DJKKODMXSA-N	455.277	2.686	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2N)c1	3170500	POYDGJTWDANENF-OAHLLOKOSA-N	499.622	2.680	30	40	JFEB	
CC(C)C(=O)N1CCN(CC/N=C/c2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1	8396848	TULIVFSKFYKMPD-OVVQPSECSA-N	490.564	2.960	30	40	JFEB	
O=C1/C(=N\Nc2cccc3c(O)n[nH]c(=O)c23)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	9057157	HULKQHGXFZHRLJ-QQTULTPQSA-N	469.417	2.756	30	40	JFEB	
COc1ccc(N2/C(=N/C(=O)c3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9130596	PBUGAHLXHNJMHT-PWQQTYEBSA-N	462.549	2.628	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(F)c4)n(C[C@@H]4CCCO4)c3nc12	9185244	TTZMUIYVFLDKET-UJESWYGHSA-N	457.465	2.889	30	40	JFEB	
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13070298	ZOYPLOKYDFXZKY-UHFFFAOYSA-N	482.562	2.952	30	40	JFEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1Cc1ccco1	13164116	ZUZUICBIIDHOKR-UHFFFAOYSA-N	466.563	2.807	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	13810298	YNWKRKRTAXIVQP-RNHBDSLOSA-N	476.554	2.982	30	40	JFEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	100973151	DTYMKKPXCVTOHK-AOMYARPXSA-N	453.567	2.794	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21	9557250	IGJSYECRWQSTQX-PVPMGCCUSA-N	462.502	2.755	30	40	JFEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCc1ccc(S(N)(=O)=O)cc1	18209651	VMMOAOFPIONZRM-UHFFFAOYSA-N	474.995	2.866	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1	19861528	DDWDKADYHIYZIP-CHAGWJKLSA-N	475.545	2.671	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32507010	HRDDXDXNRGQLST-GOQWEPIVSA-N	460.577	2.856	30	40	JFEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191544	UDHBVCUIQVZYJG-UHFFFAOYSA-N	495.561	2.874	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304535	AUPUUSNLOZXNEK-DGJSXLQFSA-N	464.540	2.687	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1C	102880740	LSMHULQPXXIYNQ-PGVNHDJNSA-N	477.521	2.912	30	40	JFEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccccc1I	408529874	DICKPCAFYYTZPN-UUIJZJDISA-N	451.264	2.877	30	40	JFEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(N2CCN(CCO)CC2)cc1	604418956	WOIWYCOAHOVFAM-UHFFFAOYSA-N	461.591	2.641	30	40	JFEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)sc2c1CCCCC2	9283569	ZIWBSHVXRXYYPU-UHFFFAOYSA-N	467.956	2.985	30	40	JFEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	9312888	SLYMWYZPSVYQIA-SBXHHDGASA-N	496.560	2.862	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1	14242539	UHDWZTSNHPCNMJ-UHFFFAOYSA-N	452.536	2.724	30	40	JFEB	
N#Cc1ccc(OCCOC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1	23063196	BKWJNTOCSHBNBS-UHFFFAOYSA-N	465.325	2.997	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	35898342	AZXWJLVXOCIIBY-RFVSGWPVSA-N	457.523	2.888	30	40	JFEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(/N=C4\N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)c1	9529968	POZLDBSIKJBKEU-IFMALSPDSA-N	484.647	2.755	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1	16946357	YEXVKVADJMFIBM-IBGZPJMESA-N	457.552	2.679	30	40	JFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639609	WQCUBQUTWIOBRG-BLCHQYFCSA-N	464.350	2.549	30	40	JFEB	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OC	104017577	OHYDMJMKGRBERJ-BLGMEHLJSA-N	466.275	2.840	30	40	JFEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccccc1I	408529870	DICKPCAFYYTZPN-JUFZMCDQSA-N	451.264	2.877	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1	9426870	BOYYPFBXLFUFNG-UHFFFAOYSA-N	484.557	2.567	30	40	JFEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102771162	XCTWLMIVWVRXQS-YJBPAFNHSA-N	491.588	2.830	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1	245229850	HHMWXHFPVQMVCO-NICFPUJMSA-N	477.605	2.724	30	40	JFEB	
COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409307322	SIDGFUWLROPGNG-UHFFFAOYSA-N	475.255	2.810	30	40	JFEB	
CCN(C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1	8825416	OMBXOZBAWSADEO-SFHVURJKSA-N	457.577	2.938	30	40	JFEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9324660	AAGAYKAWMHZXEV-MHZLTWQESA-N	492.528	2.983	30	40	JFEB	
Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)c2ccccc2n1	13039857	SDDUGGHBLBUKDC-UHFFFAOYSA-N	466.519	2.809	30	40	JFEB	
CN1C[C@H](NC(=O)c2ccc(C#N)cc2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	96113351	QUPUYRNWKOVHNH-DENIHFKCSA-N	468.504	2.900	30	40	JFEB	biogenic,in-vitro
COCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102476339	CKDYWDIIRCTWHJ-SLMZUGIISA-N	457.490	2.616	30	40	JFEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1cccc(I)c1	408537871	XVXQZTMMHKSJAG-GVARAGBVSA-N	451.264	2.877	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8836897	MPJWQSRRICYCMM-VOSMRYOYSA-N	491.525	2.881	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1C	8892634	VTGOLASZETUUAD-FQEVSTJZSA-N	463.494	2.678	30	40	JFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1CCCN1CCOCC1	9403682	WIJWAVNNJQGNOX-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
N#Cc1c(CCCNC(=O)NCCc2cc(F)cc3c2OCOC3)nn(-c2ccccc2)c1N	58210093	JDMYKALJOFYATR-UHFFFAOYSA-N	464.501	2.806	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC	223323254	ZZZQVVOMOJRDDC-UHFFFAOYSA-N	471.579	2.967	30	40	JFEB	
COc1nc(N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)nc(N2CCOCC2)n1	8386717	MQBUBTOJENGSNQ-SRZZPIQSSA-N	459.850	2.984	30	40	JFEB	
Cc1c(C#N)c(NC(=O)COC(=O)C2(CC(=O)N3CCOCC3)CCCC2)n(Cc2ccco2)c1C	17144697	VPGOJTQTHIHHNX-UHFFFAOYSA-N	496.564	2.909	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1	18039130	KNUHAIJRTPVDFH-UHFFFAOYSA-N	498.649	2.504	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	20029569	KLZXUUXWCJOTQD-JOCHJYFZSA-N	482.533	2.623	30	40	JFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	20065232	FDYIECIRWBMMCA-GOSISDBHSA-N	455.379	2.946	30	40	JFEB	
C=CCn1c(S)nc2cc(C(=O)NC[C@@H](c3ccc(C)o3)N3CCOCC3)ccc2c1=O	25398749	GYXOKJCCLVUYKN-IBGZPJMESA-N	454.552	2.576	30	40	JFEB	
C=CCn1c(Cc2csc(NC(=O)c3cc(S(=O)(=O)NC)ccc3C)n2)n[nH]c1=S	30689086	NHIYPIXZXISZFP-UHFFFAOYSA-N	464.598	2.643	30	40	JFEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1	22781812	DPMDSOUFWXGTCE-UHFFFAOYSA-N	480.634	2.716	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	24610203	YRPHIPXVBAIAGR-UHFFFAOYSA-N	459.543	2.922	30	40	JFEB	
C=CC[C@@H]1CC[C@@H](C(=O)OC)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	71261319	PMIHOMILNBFLDE-AABGKKOBSA-N	489.569	2.915	30	40	JFEB	
CCCC(=O)OC1=C(OC(=O)CCC)C(=O)C(OC(=O)CCC)=C(OC(=O)CCC)C1=O	100280957	NHMHPUBQUINIEZ-UHFFFAOYSA-N	452.456	2.935	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	101308699	QTVYTUWCFVJAQD-MMTAYPJXSA-N	451.353	2.850	30	40	JFEB	
C=CCc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc(OC)c1O	409217406	UINULJGBOQLOGR-XYGWBWBKSA-N	461.526	2.762	30	40	JFEB	
CN(C(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9986727	ZPQVDQRXIUWJRS-OUKQBFOZSA-N	468.517	2.712	30	40	JFEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC#N	36476338	LNLNDHKQGIYIEE-UWVJOHFNSA-N	453.196	2.951	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1	100918812	MAQVEKPDBOQGRC-APFMSCDFSA-N	465.578	2.960	30	40	JFEB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222795014	KFFFDNVASMVHDA-UHFFFAOYSA-N	455.536	2.589	30	40	JFEB	
C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	408565747	MCBRSYUDSLHVPX-NYSBEXSLSA-N	456.296	2.983	30	40	JFEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1	12532911	GLBNFOIVRMZJKQ-SRZZPIQSSA-N	472.435	2.951	30	40	JFEB	
C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N1CCOCC1	32579277	UXEGLNVQIMUQBJ-UHFFFAOYSA-N	469.489	2.615	30	40	JFEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1	32738743	ICMXXDRXGIXFBY-XYOKQWHBSA-N	498.601	2.958	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102434174	VCZCTFGNFVMOMN-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	4039423	HBQXMGFHKINTKH-OAQYLSRUSA-N	485.537	2.575	30	40	JFEB	
C[C@H](O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8693937	OEAKITQJTBIPBX-BGHCKBSUSA-N	483.493	2.687	30	40	JFEB	
CSCC[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8970834	BETFBNMBDGAYED-DMOKECBHSA-N	471.487	2.733	30	40	JFEB	biogenic
C=CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	13785871	RTTYLJCIUVFHKV-UHFFFAOYSA-O	454.915	2.841	30	40	JFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1	32868713	DDFCWJJCCPLKGJ-CYBMUJFWSA-N	454.426	2.801	30	40	JFEB	
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)cc1OC	57172528	LXSDIFJXEXPUOG-JDYBYSMLSA-N	471.531	2.967	30	40	JFEB	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc([N+](=O)[O-])cc2)cc1	575447365	PBZPEXXIMBOMJU-UHFFFAOYSA-N	469.512	2.737	30	40	JFEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2cccn2-c2cccc([N+](=O)[O-])c2)n1	2733128	ABAPRJNBZJLXEV-SRZZPIQSSA-N	452.456	2.592	30	40	JFEB	
C=CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1	9499826	SFEXPZRVVUEJJM-HXUWFJFHSA-N	483.619	2.834	30	40	JFEB	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n1)OCO2	15162318	UKTFKVPPTNVRPH-FOKLQQMPSA-N	482.432	2.674	30	40	JFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309476	VCLCHWPZFBBRJP-XWFMMPOZSA-N	467.613	2.820	30	40	JFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310577	LUBVNBJRDHZGBA-IGQVJXEMSA-N	497.639	2.992	30	40	JFEB	
CC#CC(=O)NCCCC(=O)c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12	1848440500	XZAATUBTUPPERZ-UHFFFAOYSA-N	481.516	2.728	30	40	JFEB	in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1	1788861	ILQDBWSIMICHHE-LUDQZLGDSA-N	461.499	2.873	30	40	JFEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccccc2)C1	8427257	ZMRRYOQZAXZMSX-MRSJDWDVSA-N	487.582	2.992	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1C	9066933	RCBWSWCIDMXOOS-FQEVSTJZSA-N	454.527	2.733	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@@H]1CCS(=O)(=O)C1	9665046	OZJOFQGVQMUWPN-GFCCVEGCSA-N	463.610	2.519	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1=O	14242114	AQVHNGSAZNLGRH-AWEZNQCLSA-N	461.474	2.778	30	40	JFEB	
C=CCN1C(=O)[C@@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)N=C1c1ccccc1	19939531	KDGANIOCVFAMLW-HXUWFJFHSA-N	480.468	2.657	30	40	JFEB	
C=CCn1c(N2CCN(C(=O)NC3CCCCC3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556026	ABALKHZKCYGFNU-UHFFFAOYSA-N	453.543	2.518	30	40	JFEB	
CN1CCc2c(sc(NC(=O)CN3C(=O)C(=O)c4cc(Br)ccc43)c2C#N)C1	408583478	UXJLAXDNALPGCW-UHFFFAOYSA-N	459.325	2.538	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C(=O)NC1=S	408902704	QEQJDMWZAQKKSC-GHRIWEEISA-N	451.504	2.525	30	40	JFEB	
CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575425416	YWLGKOOSXGWAOO-NSHDSACASA-N	488.223	2.785	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	105973443	GHAOPEFWAWKIKB-GKVQRAMASA-N	480.615	2.776	30	40	JFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cs1	9882326	OLNVSWJNZHHEMD-UHFFFAOYSA-N	464.569	2.711	30	40	JFEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(CCN4CCOCC4)c3ncn2n1	13608860	BTCXDGOOWYTLIS-VULFUBBASA-N	463.542	2.587	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)cc1	13693453	VNOCHWICZQCHCQ-FQEVSTJZSA-N	456.470	2.761	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc(OC)c1O	409099358	QKSYCQQIQMOWFW-MHWRWJLKSA-N	454.504	2.978	30	40	JFEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC	409133688	MHYBKGJAFIVRRI-GXDHUFHOSA-N	473.288	2.995	30	40	JFEB	
N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	9492246	UWNPFWZCOQEJMU-UHFFFAOYSA-N	459.528	2.710	30	40	JFEB	
COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)N2CCCC2)c1	9950854	YBTJPYLMIGUPRM-RUZDIDTESA-N	496.633	2.921	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCN(S(C)(=O)=O)CC2)nnc1-c1ccc(C(C)(C)C)cc1	18324996	GXXXCSJTZSCYFF-UHFFFAOYSA-N	477.656	2.625	30	40	JFEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413549	RQQKQGQFEXWABZ-YCRPNKLZSA-N	451.431	2.901	30	40	JFEB	
N#CCSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3	2975628	SHCBDCKAUWWNMK-UHFFFAOYSA-N	480.502	2.566	30	40	JFEB	
COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OC	8685434	CKCCIKWQZJQXCL-RMKNXTFCSA-N	454.479	2.530	30	40	JFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1	9373035	SNIIEOJRCBSWTC-LJQANCHMSA-N	488.562	2.529	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1	23968456	CPORPEACEDBLOK-UHFFFAOYSA-N	481.559	2.623	30	40	JFEB	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN([C@@H]4OC(=O)c5ccccc54)CC3)C(=O)C2)cc1	100873815	FSRMDEMJWBXXNM-IAIRZMIISA-N	473.573	2.971	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1OC	101314806	LYJINTQEEHDSCV-QSXARVNPSA-N	478.567	2.995	30	40	JFEB	
CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H](C)O1	5810387	UPVTZWFGRUWONI-BYNBJNPRSA-N	451.453	2.676	30	40	JFEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(OC)cc2)CC1	8871160	UIOFRSUKBLFXRR-OAQYLSRUSA-N	451.552	2.819	30	40	JFEB	
C=CCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C	9466614	BWOVWPNNFGAQCP-UHFFFAOYSA-N	452.964	2.969	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3(C#N)CCCCC3)CC2)cc1C	12870495	BHDHPHBAHRPPER-UHFFFAOYSA-N	461.584	2.590	30	40	JFEB	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)c1	20503905	XSRUKHDFSFPDFL-WPFOTENUSA-N	459.598	2.607	30	40	JFEB	biogenic,in-vitro
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C[C@@H](C)O1	23752688	NBVNPKGZELECLT-NHCUHLMSSA-N	496.633	2.704	30	40	JFEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508220	KEXVPXUMPIGPGI-GREVDYEHSA-N	464.952	2.913	30	40	JFEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1	38172206	JDECPRKSDZZKNX-SRZZPIQSSA-N	453.419	2.518	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1OC	101302052	LKVSBYIEEDYINV-OWGFFVCZSA-N	474.604	2.852	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304539	AUPUUSNLOZXNEK-PPFPCCQSSA-N	464.540	2.687	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC#N	409407950	WFCNDDAXWWZSDX-MGBSGCIJSA-N	491.285	2.733	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4764080	HUTWLTKAGAWUQW-RFVSGWPVSA-N	457.523	2.888	30	40	JFEB	
CCCCCCNC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)C1	62587364	PDVNEURWYHXHFW-LJQANCHMSA-N	491.658	2.504	30	40	JFEB	
COC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409347085	OBQPZDXXZZFYOU-NSHDSACASA-N	476.283	2.696	30	40	JFEB	
Cc1nc(C)n(CCNC(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)n1	585294177	OXZCHWYYNHPQHU-SFHVURJKSA-N	451.560	2.581	30	40	JFEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc(O)c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1	15133348	FTJBPRXYYQKFBT-LPYMAVHISA-N	450.459	2.820	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1C	34800001	DATFHNQOEQHTQD-UHFFFAOYSA-N	458.609	2.864	30	40	JFEB	
C=C1[C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C3=C(C(=O)[C@@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	68601759	ANOWPNYPPUNRPF-VUBNLECISA-N	472.534	2.878	30	40	JFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)n1	102747158	MTTHNNIOCQGJJG-YDJIHCHBSA-N	456.930	2.501	30	40	JFEB	
CO/N=C(/C(=O)NN1C(=O)/C(=C\c2ccccn2)N=C1c1ccccc1)c1csc(NC(C)=O)c1	8782798	YGVOKKCQCPIFOS-LYJFCRBUSA-N	488.529	2.813	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	9237224	CNKIERHQWVSDPC-HTEIRJRZSA-N	451.353	2.850	30	40	JFEB	
O=S(=O)(c1ccc(F)cc1)N1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	12421511	DUAZNPFRKPOYSF-HXUWFJFHSA-N	495.576	2.943	30	40	JFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	96306620	LOTVOSMVJDSEBJ-DHRITJCHSA-N	466.929	2.980	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1OC	102708818	YUFGQQSABYSGMR-NZBXZTISSA-N	460.577	2.657	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	102737192	FOOOWGKPJFXOAH-MRJHHRETSA-N	458.461	2.727	30	40	JFEB	
COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)N2CCCC2)c1	8919676	YXYYDQSLAFXVDI-XMMPIXPASA-N	496.633	2.921	30	40	JFEB	
CC(C)OCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21	102920511	DDOPLEONRYJLPY-SLMZUGIISA-N	486.488	2.985	30	40	JFEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409287876	AFIFUMIGSYRFDG-UHFFFAOYSA-N	499.365	2.841	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H](O)COCc3ccco3)C[C@H]1C)C2=O	604405166	LKBDNUZFUFLPFS-CAQPCFEESA-N	491.924	2.924	30	40	JFEB	biogenic
Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9305958	UFDWDPUQKYGNAJ-KAZKSYCSSA-N	453.586	2.510	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1ccccc1OC	10242861	JZHSPGFCUFJJBK-UHFFFAOYSA-N	450.568	2.976	30	40	JFEB	
COc1cccc(NC(=O)COc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1	40287801	GFQJVRIWQDAWMM-UHFFFAOYSA-N	452.511	2.667	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cnn1-c1ccccc1	102495556	BPTUTJXJZKLVLQ-ZHHPLPSFSA-N	476.533	2.918	30	40	JFEB	
COC(=O)C[C@H](c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O)c1coc2ccccc2c1=O	604404431	GSRSROYDNMSZEZ-WBRURWICSA-N	477.469	2.942	30	40	JFEB	biogenic
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1	16472485	FWELDXVBFDLKFE-UHFFFAOYSA-N	498.605	2.977	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	16735139	XFKCRSJLXCXBQI-ZHRRBRCNSA-N	467.474	2.929	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(O)c1	20309434	LMHRNXIQTUFREU-JOCHJYFZSA-N	470.497	2.841	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639542	NHRGZGSXVBUXNX-YRUMVWCYSA-N	474.004	2.856	30	40	JFEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	102880991	KQDQDXRVGYGMCI-WZLGSTDNSA-N	478.545	2.860	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	106021528	YKNTWFKEWKURSK-PDIWNELESA-N	468.579	2.907	30	40	JFEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1F	409407389	TYXYWPKRCQYROW-YKTUVVHCSA-N	463.465	2.993	30	40	JFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32501473	JPGVURIFFISNDN-QPBJCBRQSA-N	458.605	2.886	30	40	JFEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(Cl)cc2)n[n+]1CC(=O)c1ccc(OCC)cc1	33436126	UUIIGKGYZSJCSL-ZMOGYAJESA-O	457.894	2.870	30	40	JFEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccccc2)cc1	102436487	KRJFEQANKSQSTH-AYWGPLOBSA-N	497.617	2.845	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8996921	UBTDJKJLIFUSAC-MOBKVPTQSA-N	470.497	2.597	30	40	JFEB	
CNc1snc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	16554196	ARDZBVDANGKAIR-UHFFFAOYSA-N	479.584	2.540	30	40	JFEB	
Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101312190	CTNUHVKTEKOSGN-XNONZUHUSA-N	453.586	2.511	30	40	JFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102483997	DLJWMTGFCLXRMN-JBCNATCCSA-N	451.479	2.657	30	40	JFEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(C)cc(C)c3)o2)C1=O	409014647	XUMRGGUKIWQNNM-YBFXNURJSA-N	451.479	2.502	30	40	JFEB	
Cc1nn(C)c(C)c1CCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1	585294107	OBIDSUGYUOXVIR-IBGZPJMESA-N	465.587	2.660	30	40	JFEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859628	LEKOKVKFMIFUIE-YQMDHOPXSA-N	479.555	2.880	30	40	JFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	20547315	RVPPQVXFCBSTSL-JOCHJYFZSA-N	451.523	2.664	30	40	JFEB	
C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	21123064	MSIHTVIEOSVDQX-UHFFFAOYSA-N	498.630	2.579	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	38204942	OMSVBNHOQILTBS-BXKMTCNYSA-N	478.545	2.929	30	40	JFEB	
CC(C)OC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409406502	KFPDPGLTSZKIQM-GNTOHDJUSA-N	461.858	2.720	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(OC)c1	2449394	VKXDDXNGJRCGOL-UHFFFAOYSA-N	459.553	2.518	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1OC	9409507	JTBUGDAPKJJPFE-SDJKLXFNSA-N	475.592	2.685	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1	18120725	YEXVKVADJMFIBM-LJQANCHMSA-N	457.552	2.679	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1OC	101309830	FSELSQGTYBODSR-GWDMMDPQSA-N	464.609	2.532	30	40	JFEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	102880997	KQDQDXRVGYGMCI-IYGWJSLMSA-N	478.545	2.860	30	40	JFEB	
N#CCCN(CCC#N)c1ccc(/C=C2/N=C(CN3C(=O)c4ccccc4C3=O)OC2=O)cc1	1625375	ZUGCHGMIXIPYQE-RCCKNPSSSA-N	453.458	2.913	30	40	JFEB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)oc(-n4cccc4)c3C#N)CC2)cc1	12876800	FAVNEJXNUOITLE-UHFFFAOYSA-N	466.519	2.600	30	40	JFEB	
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1)c1ccccc1	13811322	HKVZZLLBPLHTEG-KJQDWMOISA-N	452.539	2.674	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)c(OC)c2)cc1	15952041	XOEMTVYRSXCRJP-JYRDBTHSSA-N	476.576	2.623	30	40	JFEB	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	31158201	UWRDCNVTKORVMI-QSQWZJICSA-N	460.479	2.523	30	40	JFEB	biogenic,in-vitro
C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C	35270677	NETXGRNQKFELFY-HEOVXKQASA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302777	CEKQOPNNZVISNZ-KDAGDKNYSA-N	458.605	2.968	30	40	JFEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(OC)cc2)S1(=O)=O	224587390	YDQOYVNZXBWTEX-UHFFFAOYSA-N	488.562	2.974	30	40	JFEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1	409358615	MNMXUOBZXDCYPQ-UHFFFAOYSA-N	459.418	2.910	30	40	JFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	8990643	YASFCQVGJHZYMW-PWQQTYEBSA-N	458.517	2.533	30	40	JFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20444027	LMZYLBRLNPSKAL-MHZLTWQESA-N	491.544	2.575	30	40	JFEB	
O=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	2171432761	WXASDTYDOCMIHX-UHFFFAOYSA-N	469.541	2.925	30	40	JFEB	
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N[C@@H]1CCCc2ccccc21	20354790	AHVXCOYZZSQYCX-NJYVYQBISA-N	455.605	2.912	30	40	JFEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cn4ccccc4c3C#N)cc2)C[C@H](C)O1	32895404	BCYYAJZHDPUONI-IRXDYDNUSA-N	453.520	2.966	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1OC	101309835	FSELSQGTYBODSR-WPGAAVIESA-N	464.609	2.532	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(F)cc2)cc1	102368798	KZEXGMGZCMALTK-AYWGPLOBSA-N	467.541	2.940	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	102925547	NVAPZYYRSQLGRM-MOBKVPTQSA-N	481.505	2.747	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	107724819	RNUSRHSQPHPYFZ-HXUWFJFHSA-N	481.578	2.975	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)NC1=S	408902071	FDQNIQYLEZXBJG-GZTJUZNOSA-N	453.476	2.995	30	40	JFEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/C=C/c1ccccc1	408943708	GAGUTGZMZQZUKI-DNRZUHBGSA-N	494.548	2.872	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1C	8834928	KGCKCTVMSLLOJR-FQEVSTJZSA-N	487.578	2.780	30	40	JFEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(C)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1	9129176	KLUBIHDISMSWPR-UHFFFAOYSA-N	473.551	2.890	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)c([N+](=O)[O-])c1	12561291	ZUBFDOFIYFFNMJ-UDWIEESQSA-N	450.473	2.535	30	40	JFEB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCS/C1=N\CCc1ccccc1	12632398	WXUIHUVGPJIDOM-VHXPQNKSSA-N	473.620	2.885	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(OC)c1	13690377	ACGCOSAHHXIZTB-JOCHJYFZSA-N	452.507	2.614	30	40	JFEB	
COc1c(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c(/C=N/NC(N)=S)c2c(c1OC)OCO2	15086097	VZSDZIQHJHBZLJ-SWAVRVTPSA-N	476.942	2.989	30	40	JFEB	
CCOc1ccc2nc(N=C3NCN(CCc4ccc(OC)c(OC)c4)CN3)nc(C)c2c1	19330226	CXDDPEMQVFJZIX-UHFFFAOYSA-N	450.543	2.994	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102715064	IQKVFLUKOGPZSQ-NXLSWJSLSA-N	496.560	2.942	30	40	JFEB	
CCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409405527	HNACYYIQKNEIKZ-XJSUSFSXSA-N	461.858	2.720	30	40	JFEB	
C=CCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nnc1-c1ccncc1	8943600	QQYMWOFNZPFVIT-UHFFFAOYSA-N	463.610	2.654	30	40	JFEB	
COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)N1CCCC1	13127450	GFELKNFYQOWMOU-XMMPIXPASA-N	496.633	2.921	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	20169158	VCMCLBGSHOFJHZ-JBZDTAIVSA-N	473.522	2.594	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1OC	32501597	SOBZCSLDYIVXLZ-MAKRWFMKSA-N	492.594	2.725	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32507020	HODBBEFBMDXARC-MVYQIASVSA-N	460.577	2.856	30	40	JFEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)cc1	96306582	YBTDHRMNEXVWFQ-FOKLQQMPSA-N	467.327	2.989	30	40	JFEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102872107	ZDAJIHNLFSXDQP-LCPUNJGISA-N	479.470	2.869	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@@H](C)C(=O)OC	409406985	RWKBRDHLWISOPT-TUEPYVCHSA-N	491.338	2.929	30	40	JFEB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1	8687927	CUFFPLVSARSKII-UHFFFAOYSA-N	467.595	2.737	30	40	JFEB	
Cc1sc2nc([C@@H](C)OC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)[nH]c(=O)c2c1C	13095808	ILDBQQMYFVQXKP-GFCCVEGCSA-N	460.537	2.711	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20171121	NLJZLNZKKWQKIR-QFIPXVFZSA-N	482.508	2.913	30	40	JFEB	
COc1ccc(-c2nc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc(O)c2C#N)cc1	20249672	FRJCNNNPNGQXQK-UHFFFAOYSA-N	476.470	2.618	30	40	JFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)c1	32507824	IWDPBJPUGUSVQK-ZBMNEDONSA-N	458.561	2.563	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304532	AUPUUSNLOZXNEK-FYSZDROOSA-N	464.540	2.687	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318841	YNJDVCCUPNAUJT-NZBXZTISSA-N	476.576	2.557	30	40	JFEB	
COc1ccc(S(=O)(=O)N2CCC(/C(O)=N/[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1	9435707	LRAFKRBVVMMSGJ-KRWDZBQOSA-N	451.589	2.844	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	102889148	MFPVEQSIJVPBNC-ZHHPLPSFSA-N	484.524	2.987	30	40	JFEB	
N#Cc1cccc(-c2nnc(N3CC[C@H](C(N)=O)C3)n2Cc2ccc(OCC(F)(F)F)nc2)c1	1521069817	UDUJQWWOBRXKRK-KRWDZBQOSA-N	471.443	2.513	30	40	JFEB	
C=CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889260061	XWTVWWOPXHGREI-GOSISDBHSA-N	492.557	2.580	30	40	JFEB	
CC(C)(C)NC(=O)CCN(/N=C/c1cccc([N+](=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21	3671447	RONSRPJWFCEHCO-HYARGMPZSA-N	457.512	2.685	30	40	JFEB	
C=CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929539	UBCSURAWQKKDNI-XMMPIXPASA-N	464.570	2.640	30	40	JFEB	
C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C	35270673	NETXGRNQKFELFY-NQYQGYQASA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
O=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(F)c1	409403747	BDOMLYSTDIFZRQ-GKHNXXNSSA-N	478.436	2.892	30	40	JFEB	
N#Cc1c(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCCC2	2628985	AOQLVEYVNPGTKN-UHFFFAOYSA-N	496.501	2.965	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9007654	BHGVIUYBOYBKHU-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(C)=O)c2)cc1OC	9344338	OAPVGVTXWYNTFW-GWYLRGHBSA-N	474.560	2.822	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	35898341	AZXWJLVXOCIIBY-XWRIVVANSA-N	457.523	2.888	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304669	YALAUCMPLTVYBW-XXDZYSKCSA-N	476.576	2.557	30	40	JFEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408764931	AOAIXAQARKEZGO-PHJXOXRPSA-N	494.594	2.880	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OCC)c2)C(=O)NC1=S	408902451	NVABEHSMUBHODS-YRNVUSSQSA-N	472.304	2.511	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	4766776	CTBVQIHJBOGZKB-XFPJRNFQSA-N	473.522	2.594	30	40	JFEB	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1	8861105	JTMBGKWZPKKMLH-QJOMJCCJSA-N	485.507	2.556	30	40	JFEB	
COc1cc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc(C(C)=O)cc3)C2)ccc1OCC#N	9043359	NOXXOHYAIVTXLU-QHCPKHFHSA-N	451.435	2.777	30	40	JFEB	
COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1	13811381	GEBCHUOQZYVAEX-PPEQAPDZSA-N	498.520	2.958	30	40	JFEB	
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)[C@H]1CCN(c2ccccc2Br)C1=O	78564583	OOCBYTSSLFKLIQ-CYBMUJFWSA-N	481.324	2.934	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c1C	102876806	ZAKPTFAAIZAVSN-OBVHCKHUSA-N	469.538	2.800	30	40	JFEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1	1464422	AYUXMDSEKUDMHZ-QNDYCBLQSA-N	453.593	2.833	30	40	JFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)c2C#N)C1	12623639	OTCOMHUVTMMZPS-ZLOXQWCVSA-N	450.520	2.913	30	40	JFEB	
Cn1ncc2c(SCC(=O)Nc3c(C#N)c4c(n3C[C@H]3CCCO3)CCCC4)ncnc21	33144725	KKEOELCXEHBUCW-CQSZACIVSA-N	451.556	2.825	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33684335	UQKXDHPKFZHFNF-IBGZPJMESA-N	497.577	2.676	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(OC)cc2OC)cc1	102555079	PKSBYPDORZXRAI-MOBKVPTQSA-N	471.506	2.533	30	40	JFEB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nc(C(C)(C)C)nc2n(C)c1=O	15280691	NWXYVGWMLOMQAA-UHFFFAOYSA-N	472.958	2.581	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1C	17160207	MEYUXOPYEVTTGX-QFIPXVFZSA-N	451.523	2.699	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(O)c1	20309585	HAWNNCYJYDMKTA-NRFANRHFSA-N	486.521	2.567	30	40	JFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318545	HNJPVCDIHVJEPU-GOQWEPIVSA-N	460.577	2.544	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1	102862973	KFPPUJJJVHNZNM-NHFXJNLRSA-N	470.434	2.899	30	40	JFEB	
COCCCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919983	ZPEGZSWHOIKRDU-MEFGMAGPSA-N	472.461	2.515	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nnc1-c1ccncc1	2639375	YAJLPWITNZGLCD-UHFFFAOYSA-N	458.569	2.507	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	12468559	JWMGYVXNEYGKQR-SANMLTNESA-N	478.501	2.593	30	40	JFEB	
COc1ccc(-c2noc(CN3CCN(CC(=O)NC4(C#N)CCCCCC4)CC3)n2)cc1	22846039	MBZXPUIXGCHECG-UHFFFAOYSA-N	452.559	2.596	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1OC	32505614	XTCNPCPRPGULIJ-FQCZDGKXSA-N	482.530	2.826	30	40	JFEB	
C=C1C2=CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@@]2(C(=O)OC)[C@H]31	1772591466	CELLGHOJUHAKBM-KOQZWLTASA-N	470.518	2.813	30	40	JFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1	9008920	JGLCZBUGXXSWSQ-LFVOPCPISA-N	472.339	2.598	30	40	JFEB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1	32731662	SEPLYZURZVKCRL-UHFFFAOYSA-N	451.552	2.953	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102515763	NKJJDZJRGGTHAS-AYWGPLOBSA-N	494.544	2.626	30	40	JFEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(I)cc1	408538065	YTTCSSRTMLALFL-LWWSYDQCSA-N	451.264	2.877	30	40	JFEB	
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ccccc2)c1	4259288	YIYROHRYQZHAIG-WJFTUGDTSA-N	450.480	2.652	30	40	JFEB	biogenic,in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)cc1	4761944	QGRSDRKOBWOVQF-MMACOIQUSA-N	457.523	2.973	30	40	JFEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9557024	DDQNLRCARKCGRH-VWLOTQADSA-N	450.491	2.831	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)CC2)cc1	12594165	QLXZYUQWZQPLQM-HXUWFJFHSA-N	455.605	2.795	30	40	JFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1	13684183	DYGYLLSSIXDLAA-FQEVSTJZSA-N	458.946	2.981	30	40	JFEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)nc1C	26301059	ZFFQIAPKDCUPAU-LBPRGKRZSA-N	456.553	2.937	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	33766408	DEHSQVCXKKTBII-ZQBYOIRZSA-N	473.522	2.889	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1	408815736	RXJCECUJIQEQRS-MNJKBJKMSA-N	459.527	2.701	30	40	JFEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409406013	JGOUDJQVRPZUEL-YKTUVVHCSA-N	478.436	2.892	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1776439	ZJYDXWJCXYDZCA-IMEWXKHHSA-N	478.526	2.791	30	40	JFEB	
N#CCSc1nnc([C@H](O)[C@@H](O)c2nnc(SCC#N)n2-c2ccccc2)n1-c1ccccc1	2171881	JUCWATUTNHPDTE-QZTJIDSGSA-N	490.574	2.846	30	40	JFEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	2249863	GCFZPFBSSDEWTD-NDENLUEZSA-N	497.621	2.858	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2278319	BQEHJWSGAXKNIF-FNGUVFISSA-N	466.515	2.575	30	40	JFEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2)OCO3)C[C@@H](C)O1	59522967	ZUVGSYZZMWWPDF-WBRHDNQISA-N	462.484	2.567	30	40	JFEB	
Cc1cc(/C=N/NC(=S)Nc2cccnc2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	6161480	IFZXUJOFIUWRLF-MFKUBSTISA-N	498.634	2.831	30	40	JFEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1	9409510	SZZWJDMDQVKFHT-UHFFFAOYSA-N	470.547	2.953	30	40	JFEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1	13002980	FPJHVJVGIVQWGE-NIYFSFCBSA-N	466.534	2.956	30	40	JFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639596	XYGFPMSTMABXKC-VTMPUIQDSA-N	478.377	2.939	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1F	102748101	ZMIKCIMRRAKMLZ-YDJIHCHBSA-N	458.486	2.835	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	102864281	UIHDCDHSZNDZJT-OBVHCKHUSA-N	463.494	2.924	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)nnc12	3445531	FTORBNADWVAZFI-UHFFFAOYSA-N	480.525	2.559	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(CCCOC(C)C)c3nc12	9210171	IILHYDLQRPNTRO-QUPMIFSKSA-N	456.506	2.781	30	40	JFEB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)C2=O	9316740	VUWVFPQOFKWETI-FATZIPQQSA-N	472.567	2.871	30	40	JFEB	
CCn1c(CCC(=O)N[C@H](C#N)c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21	9349758	PGNMTIGOGGCZHS-LJQANCHMSA-N	457.531	2.759	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	17860125	DRYLCWJCXFSKRV-NKWDDMGQSA-N	459.549	2.899	30	40	JFEB	
C[C@@H](Nc1cc(N2CCN(/C(=N\O)c3nonc3N)CC2)ccc1[N+](=O)[O-])c1ccccc1	100134341	JCZPNTFURVMDCW-YXHKKPSTSA-N	452.475	2.691	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1	102541106	ICQJISONFDKGGJ-AYWGPLOBSA-N	496.560	2.856	30	40	JFEB	
O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)N1CCOCC1	409348840	PQMGDRJQARIQBA-UHFFFAOYSA-N	477.304	2.529	30	40	JFEB	
COC(=O)[C@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409406006	PPTPZQJNXNIUCQ-WPEKQRQUSA-N	477.311	2.539	30	40	JFEB	
O=[N+]([O-])c1cc(I)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1O	1616059	LCZSKHLJRWMJIU-FRKPEAEDSA-N	481.655	2.871	30	40	JFEB	
COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1	12273841	AVSUNFAMEYVEMJ-UMIMOJHWSA-N	498.520	2.958	30	40	JFEB	
Cn1ncc2c(N3CCN(CCC(=O)Nc4sc5c(c4C#N)CCCCC5)CC3)ncnc21	12858748	BCYVRSZGWFSSPN-UHFFFAOYSA-N	464.599	2.716	30	40	JFEB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1	22788952	MMTWPHZDLMTNRK-UHFFFAOYSA-N	495.649	2.798	30	40	JFEB	
CCCCCCNC(=O)[C@H]1CCCN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)C1	62587367	PDVNEURWYHXHFW-IBGZPJMESA-N	491.658	2.504	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102712930	KPNRQMKKQLUUGE-HOGKFDNTSA-N	481.505	2.747	30	40	JFEB	
COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409344013	IOBLZDVOPSUUED-JTQLQIEISA-N	491.254	2.595	30	40	JFEB	
O=C(O)c1ccccc1/C=N\N=c1\[nH][nH]/c(=N/N=C\c2ccccc2C(=O)O)c2ccccc12	4946393	VNYKNNRCIZLXTK-WFBNZKAHSA-N	454.446	2.762	30	40	JFEB	
COc1cc2cc(C(=O)N3C[C@@H](COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC	5538895	SXQWVORVQPQIJG-ZDUSSCGKSA-N	476.507	2.620	30	40	JFEB	
C/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	9680329	SWQOMGDFPOHHTE-RIWZNOJBSA-N	460.537	2.582	30	40	JFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	12559303	PXAGJDHOUZMVPE-WYMPLXKRSA-N	452.902	2.590	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	102521403	HLRPYPDUDDLGMZ-QOJBNDRUSA-N	484.509	2.700	30	40	JFEB	
CSc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9562656	CXCCXZIMMFPIIK-UHFFFAOYSA-N	476.580	2.850	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccs1	20024594	JRIWBNVLGHYEDT-IBGZPJMESA-N	477.608	2.528	30	40	JFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Br	408810802	MVQZFIOTMSOXSS-LFIBNONCSA-N	483.274	2.914	30	40	JFEB	
C=C1C2=CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@]2(C(=O)OC)[C@@H]31	1772591473	CELLGHOJUHAKBM-TYZCUIFUSA-N	470.518	2.813	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	8897058	YYFOBWJAOWYVKT-QHCPKHFHSA-N	482.508	2.898	30	40	JFEB	
COc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)ccc1O	17207716	DPAALULCMGZLGG-LPYMAVHISA-N	474.564	2.991	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	20100968	NENJGDBHYWNINN-HSZRJFAPSA-N	482.533	2.710	30	40	JFEB	
CCOc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N/C(C)=O)N2C)cc1	31852942	PBXATZZYLXNIRR-VVWMHRBGSA-N	459.458	2.789	30	40	JFEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1OC	32501352	LXSDIFJXEXPUOG-INLLTYMYSA-N	471.531	2.967	30	40	JFEB	
Fc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	59418292	GXGOMIRTSZSKTP-WPWMEQJKSA-N	493.543	2.709	30	40	JFEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2	96794271	SWBLLFWVWNMDPC-UXRFQGEDSA-N	482.945	2.522	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	102516966	YHHYUJMSYZXNJV-HOGKFDNTSA-N	470.497	2.597	30	40	JFEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccnc3)oc12	102864313	HXGUWKAEGNKSLD-MOBKVPTQSA-N	477.517	2.980	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(C)n1	13683012	KSFDCZFZSHPVMQ-OAQYLSRUSA-N	454.502	2.533	30	40	JFEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1N	19182173	XDYONUQLKIOXHO-UHFFFAOYSA-N	470.580	2.703	30	40	JFEB	
CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1	85953420	GVFFJRUJPVCVQQ-OTNPHJDUSA-N	470.565	2.933	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1OC	101305869	PMECNNPAPAWHAO-ZBMNEDONSA-N	460.577	2.856	30	40	JFEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCCC3)n(-c3ccc(C)cc3)c2=O)cc1	102963554	RAXZCVYAMZILHJ-PXCYAORCSA-N	487.581	2.510	30	40	JFEB	
CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C	118930527	LPJFOLFEQDXASW-LRQXZULMSA-N	476.566	2.897	30	40	JFEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OC)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C1=O	408724778	AOXRDNUWTBUJCL-NTEUORMPSA-N	468.378	2.952	30	40	JFEB	
CC1=C/C(=C(/c2cccc(S(=O)(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O	5812056	NBSHSIJNFTUXBU-XDJHFCHBSA-N	470.455	2.987	30	40	JFEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507755	ATLPCHAKKVVZCL-PTOKGBLOSA-N	494.978	2.745	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1F	102740709	PAXBGJTVRIGSFI-MRJHHRETSA-N	458.461	2.727	30	40	JFEB	
O=C(Cn1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)N1CCOCC1	408850034	DDUCFQKTWUKZRY-WGOQTCKBSA-N	476.558	2.966	30	40	JFEB	
C=CCn1c(SCC(=O)NC(=O)NCCCOC)nc2sc3c(c2c1=O)CC[C@@H](C)C3	9508986	DQPFAJWECXCOQY-CYBMUJFWSA-N	464.613	2.723	30	40	JFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl	9633266	OYHBYBOYCUJUQF-UHFFFAOYSA-N	451.222	2.685	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C	20219160	WFZKXWBKJFMEPI-JOCHJYFZSA-N	481.549	2.637	30	40	JFEB	
C=CCNC(=O)CN1CCN(Cc2cs/c(=N\c3cccc(Cl)c3)n2CCCOC)CC1	102774122	XNHBVTVSVKQMPW-RWEWTDSWSA-N	478.062	2.892	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	102896655	BLEIGYOAZXJFAC-NXLSWJSLSA-N	496.560	2.944	30	40	JFEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCCC1	102963005	MNXKPDDPYKACEN-YIHBBQGESA-N	481.524	2.934	30	40	JFEB	
COC(=O)CSCC(=O)[C@@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)C1	118918415	RSOVQQJKSMPCRP-JMGABAKFSA-N	450.597	2.696	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC(=O)O	409068581	UICHKYVGELHXFM-WOJGMQOQSA-N	495.444	2.852	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1	9557243	CCRFDBPSCOXETI-PMOSDDBASA-N	474.513	2.898	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	20169213	FDBWGZRAOYDOBP-PRPYNDMISA-N	495.528	2.986	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32501592	IZVXHFIBZOEZFM-QLZJJRAHSA-N	462.568	2.717	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32634653	GZOASRXRYVKAAV-YGEBYEJLSA-N	493.529	2.832	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102879884	WNDNJOWESGSPTI-OBVHCKHUSA-N	469.538	2.800	30	40	JFEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	408766578	CZZPNJATMGGDBO-LUDQZLGDSA-N	464.568	2.872	30	40	JFEB	
COc1cc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc(CN2C(=O)c3ccccc3C2=O)c1OC	9633613	QKHVNHDJJMUBLJ-SANMLTNESA-N	493.516	2.711	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	20609386	MHDCRPPPCYERIO-VYAXVDJTSA-N	473.522	2.889	30	40	JFEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccccc1	2078268	XWFHUGPHNUJSOU-VXLYETTFSA-N	458.359	2.783	30	40	JFEB	
C=CCN(CC=C)C[C@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1	8686726	IYBKQDVMFOSCSE-IBGZPJMESA-N	461.540	2.834	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32504194	AWMZZSCRDQMJMV-NSARFRHESA-N	460.577	2.856	30	40	JFEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508216	DYVRNTQTQDFUOD-GREVDYEHSA-N	464.952	2.913	30	40	JFEB	
C=C1C[C@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C	35270721	CFNGSKADTXWJDG-MZWSWCGWSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	101299888	RDHOJVPMNXJAEE-LPDJZZSPSA-N	459.593	2.605	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(OC)c1	102748086	KHKWHRJIIILEKX-YDJIHCHBSA-N	458.536	2.519	30	40	JFEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])Nc1ccccc1	409407726	NXYSFPHZHASKQH-LATRNWQMSA-N	460.446	2.753	30	40	JFEB	
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	4766768	CTBVQIHJBOGZKB-LPLGYCIKSA-N	473.522	2.594	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	11913773	OCULRDKXVDDPMH-QRWLVFNGSA-N	459.495	2.990	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1	36450997	FHZSDWHOTMIOET-UHFFFAOYSA-N	481.622	2.884	30	40	JFEB	
COc1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)cc1Br	408721043	IUCMLHQSIOPSRT-FBHDLOMBSA-N	469.303	2.821	30	40	JFEB	
N#CCCN(CCC#N)c1ccc(/C=C2\N=C(CN3C(=O)c4ccccc4C3=O)OC2=O)cc1	8653335	ZUGCHGMIXIPYQE-QNGOZBTKSA-N	453.458	2.913	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(O)=Nc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1	9509674	BWLCGZIHMFJFOI-UHFFFAOYSA-N	462.444	2.951	30	40	JFEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccc(O)c1O	13026901	FSIJKKJKGPOLJH-SRZZPIQSSA-N	472.435	2.951	30	40	JFEB	
C=CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)S(=O)(=O)c1ccccc1	32957798	SMUJQTSTDZUWAP-UHFFFAOYSA-N	491.635	2.985	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc(OC)cc2)CC1	8836130	OQKBGPGOXYNZOM-FQEVSTJZSA-N	488.548	2.840	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)CC1	12780962	PRSPZLRLZDEMPJ-XMMPIXPASA-N	498.605	2.971	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	102875530	CMZNDXQGBSLINC-IAMBOQNYSA-N	478.524	2.844	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102934802	KOJFXQZRHZTGPK-MRJHHRETSA-N	472.563	2.909	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	2489193	DBSLNBHHSMKJGE-MUUNZHRXSA-N	489.572	2.816	30	40	JFEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	3317928	RKAYOGWIUOUSOT-UHFFFAOYSA-N	467.956	2.856	30	40	JFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)c1	11913840	GYZULWFSAKSPFS-YWZLYKJASA-N	459.495	2.990	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	12535228	RPWJMDKYLFNCGU-OAQYLSRUSA-N	451.479	2.895	30	40	JFEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)cc1	13806059	WGRKPDRTKXTMDS-XYRMDKOISA-N	468.538	2.834	30	40	JFEB	
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)CC1	27515421	ZUVKJBINOJHOPH-HEHNFIMWSA-N	482.587	2.956	30	40	JFEB	
O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2c(F)c(F)nc(F)c2F)CC1	3770993	ASVGRCCSIHJMSW-UHFFFAOYSA-N	486.369	2.877	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)c1	9409502	LSUAWZZJGAILAM-MFHOCOOASA-N	460.577	2.657	30	40	JFEB	
COc1ccc(CCN2C(=O)CC(=O)N=C2SCC(=O)Nc2ccccc2C#N)cc1OC	12922560	RAOACSQDQFLTEH-UHFFFAOYSA-N	466.519	2.605	30	40	JFEB	
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	95376468	PSDRCGZZIIMBBE-UHFFFAOYSA-N	458.905	2.520	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	102874648	IBKQUMKQWSQHAH-IAMBOQNYSA-N	464.497	2.536	30	40	JFEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1	231616229	HHMWXHFPVQMVCO-YZVPYBBVSA-N	477.605	2.724	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	408702290	AUCZSXPXHKSTJU-UHFFFAOYSA-N	459.524	2.516	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cccs1	408769910	QLPMPHCKIISYKG-MTGKDYNDSA-N	465.556	2.762	30	40	JFEB	
NC(=O)COc1ccc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1	409206625	YRTJCSDVUWYHOM-YSMPRRRNSA-N	454.494	2.513	30	40	JFEB	
COc1ccc(CCN2C(=O)/C(=C/c3nc(C#N)c(N4CCOCC4)o3)SC2=S)cc1OC	2400271	POHSGVDSGIYBON-PDGQHHTCSA-N	486.575	2.844	30	40	JFEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1	13002983	FPJHVJVGIVQWGE-AFMDSPMNSA-N	466.534	2.956	30	40	JFEB	
C=CCn1c(C)cc(-c2csc(NC(=O)Cn3nc(C(N)=O)c4ccccc4c3=O)n2)c1C	13102751	GUUYZRGPLLMHOA-UHFFFAOYSA-N	462.535	2.862	30	40	JFEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccc(Cl)cc1	17042784	HSAHROXBUYMBOI-UEYIPHHSSA-N	496.955	2.661	30	40	JFEB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	18178314	UIPANAVZRQRZCK-KRWDZBQOSA-N	461.503	2.885	30	40	JFEB	
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)nc1C	33701005	QZNFZNZVPHCXBS-UHFFFAOYSA-N	475.552	2.699	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1	101288080	NKLPWXFAIRTIQG-ZHHPLPSFSA-N	463.534	2.790	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304564	LUBRUZPQBTYMDK-MVYQIASVSA-N	460.577	2.938	30	40	JFEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12	106336468	AJSNFODMFXEQAY-JTDSTZFVSA-N	498.413	2.679	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCC(=O)OC	108006575	CLOOLJFWVSITFG-WOJGMQOQSA-N	468.462	2.621	30	40	JFEB	
O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3166240	ZMPPOISQMNBOCP-WNAAXNPUSA-N	462.531	2.592	30	40	JFEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9243024	PXAOIHJGJKXLJY-KCSHYBADSA-N	481.777	2.569	30	40	JFEB	
COc1cc(/C=N/N2CCN(/N=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	16980155	KHGLMVRNOLYYRL-RYQLWAFASA-N	472.542	2.724	30	40	JFEB	
C#CC1(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CCCCC1	22917937	MNYVWKHKCGOJOS-HSZRJFAPSA-N	489.616	2.767	30	40	JFEB	
Cc1c(NS(=O)(=O)c2ccc(N(C)C[C@H](C)C#N)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	32927048	ZLTJAJLELYXEGV-OAHLLOKOSA-N	484.538	2.789	30	40	JFEB	
C=CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3CC)c(=O)n2CC=C)SC1=S	100500059	XLLWUIFVYIKEMO-IKBKFCNISA-N	473.670	2.948	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C	102539996	TUIDMKKCNYZBQU-IAMBOQNYSA-N	499.539	2.701	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	107724823	RNUSRHSQPHPYFZ-FQEVSTJZSA-N	481.578	2.975	30	40	JFEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1F	12627476	MFPSEQRMUYXKQT-JOCHJYFZSA-N	481.553	2.737	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20310520	HUBFJYBRQSWHCY-HSZRJFAPSA-N	482.533	2.628	30	40	JFEB	
CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	23753723	TWBPCNLOOJTXER-IBGZPJMESA-N	454.596	2.983	30	40	JFEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)cc1OC	32501351	LXSDIFJXEXPUOG-VXPBSYOQSA-N	471.531	2.967	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	409123620	HRVKKZSXYPYKKX-UHFFFAOYSA-N	451.932	2.669	30	40	JFEB	
CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13084856	GOAZFIGFAXVXTH-JOCHJYFZSA-N	451.502	2.557	30	40	JFEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1	36353838	JFGPIOYEDKECMQ-LJQANCHMSA-N	450.333	2.808	30	40	JFEB	
CCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	98050632	RVOHFQLIULTWCK-LKTXNROYSA-N	487.590	2.800	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(F)cc2)cc1	102368800	KZEXGMGZCMALTK-ZHHPLPSFSA-N	467.541	2.940	30	40	JFEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1	102804017	UCOCHGHHXGFOFN-YDJIHCHBSA-N	467.503	2.547	30	40	JFEB	
CCN(CC)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)c(OC)c1	408720680	CAAJAOWKUOKBBF-OYKKKHCWSA-N	461.530	2.905	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	4761132	DKRLVVYTENGWHO-YFZFPPMRSA-N	456.539	2.555	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	8826927	RSRGMNLDWSZJEC-QHCPKHFHSA-N	476.533	2.562	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2C1=O	12986269	ONVJJLXGPTYZET-UHFFFAOYSA-N	481.574	2.739	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	15837044	MGDUIWMFACWUAS-CJAUYULYSA-N	491.588	2.987	30	40	JFEB	
Cc1c(/C=C2\SC(=S)N(C)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N	20227903	OUHIWQFDCHVTFT-MOSHPQCFSA-N	479.631	2.719	30	40	JFEB	
COc1ccc(S(=O)(=O)NCCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1OC	32900398	GDNWFVPQMIVTQX-UHFFFAOYSA-N	470.469	2.559	30	40	JFEB	
C=CCn1c(Cc2ccccc2)nnc1[S@@](=O)CC(=O)Nc1ccc2c(c1)OCCCO2	35683091	JIPKZWXBSHQQEN-JGCGQSQUSA-N	452.536	2.963	30	40	JFEB	
Fc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c(F)c1	408605281	YCUKREUSRDDWOE-AFUMVMLFSA-N	471.468	2.529	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1	20024840	VPJFXLLARWIUHX-QFIPXVFZSA-N	452.507	2.614	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(O)c1	20310106	GJGUNXGACMIOCF-JOCHJYFZSA-N	452.507	2.620	30	40	JFEB	
N#Cc1c(NC(=O)CCN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)sc2c1CCCC2	22808434	MWCXEWBPQWWZIZ-UHFFFAOYSA-N	482.635	2.714	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cc(C)c(C(=O)OCC)s2)nnc1[C@H]1CCS(=O)(=O)C1	24789879	KMAPXHRXRLLWTI-ZDUSSCGKSA-N	484.625	2.644	30	40	JFEB	
C=CCOc1ccccc1CN(C(=O)CN1CCN(C(C)=O)CC1)c1ccc2c(c1)OCCO2	35380464	MFONIDPZHIZCDO-UHFFFAOYSA-N	465.550	2.720	30	40	JFEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413554	RQQKQGQFEXWABZ-BTYIYWSLSA-N	451.431	2.901	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101308971	ZVOPLZCMMKSODJ-SFEJASTKSA-N	460.577	2.938	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312788	WPCRVHKMWPJINL-ZZLOOYEUSA-N	476.576	2.557	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c1C	102876803	ZAKPTFAAIZAVSN-PGVNHDJNSA-N	469.538	2.800	30	40	JFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)O	118918818	WTEHIYJRQNEEGH-SAHKLXHQSA-N	475.582	2.772	30	40	JFEB	
CC(C)N1CCN(C(=O)c2csc(Nc3nccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1	585293774	LZUPQXHNXCBJAL-QGZVFWFLSA-N	454.604	2.546	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1OC	8859883	TUFBVQCVAOOURV-QFIPXVFZSA-N	452.507	2.614	30	40	JFEB	
Fc1ccccc1COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	59418295	UWLFWABPGKJEIV-WPWMEQJKSA-N	493.543	2.709	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314838	WQCANZBHAPGNCV-CCPSXUOJSA-N	471.576	2.650	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	102927773	TZXZYQUQZOAJRC-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OCC#N)c2=O)=N1	409030727	FKNKJYTVUHOJGY-QDUHJBTASA-N	489.553	2.709	30	40	JFEB	
Cc1nn(C)c(C)c1CCNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585293720	KXPXRSIHPREMMB-KRWDZBQOSA-N	479.614	2.703	30	40	JFEB	
CCCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	102551157	OGYJMTQMLWGJGV-OAWJJLAXSA-N	492.528	2.827	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	102864853	JWBNIYKVTZPYHQ-HOGKFDNTSA-N	481.505	2.666	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)ccc1Br	408720942	HGLGZTARXXQGTP-ZBKNUEDVSA-N	473.222	2.856	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1	9123749	FVRXWBDMDOTFNF-YDJIHCHBSA-N	486.366	2.988	30	40	JFEB	
COc1ccc([C@@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2C2=CC(=O)CC(C)(C)C2)cc1	9134610	KYRIVKXFODACPC-IBGZPJMESA-N	452.511	2.524	30	40	JFEB	
COc1ccc(C)cc1/N=C1/NC(=O)[C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)S1	9438790	NPMXYFMNSBPGGA-HXUWFJFHSA-N	457.552	2.989	30	40	JFEB	
COC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)c2C#N)C1	9762047	LZLGMEKAEBCPFZ-UHFFFAOYSA-N	451.501	2.686	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c(OC)c1	13689316	RWMYLLYLLADCIF-NRFANRHFSA-N	456.495	2.597	30	40	JFEB	
COC(=O)[C@]1(N2CCOCC2)C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1	13810429	JOMBKMPTSWUTPN-QHCPKHFHSA-N	456.882	2.583	30	40	JFEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	4328450	DJBLSQCVELBQEJ-FQEVSTJZSA-N	472.549	2.874	30	40	JFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)ccc1OC	9442990	OMSBVNGNJYZFHH-UHFFFAOYSA-N	491.541	2.968	30	40	JFEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	32579282	CWAGAJYXVMJXNP-HXUWFJFHSA-N	473.599	2.551	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34890813	JHRCSJWUHKBWAW-FQEVSTJZSA-N	497.577	2.676	30	40	JFEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	38182299	IGJUTSIFEONWLC-RGVLZGJSSA-N	477.323	2.894	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c1C	102859133	NHSALAGZYPZRDI-ASBZNUFUSA-N	457.502	2.931	30	40	JFEB	
C[C@H](O)[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	118935038	OLTUSUQAQZSEMW-SLMJUHJNSA-N	462.587	2.633	30	40	JFEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1	409007573	PGQUPKFUCDJAAI-MZJWZYIUSA-N	480.500	2.924	30	40	JFEB	
CC(C)N1CCC(NC(=O)c2csc(Nc3nccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1	585293454	HQPBIJZHVFVLEL-QGZVFWFLSA-N	468.631	2.982	30	40	JFEB	
N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	4092610	DJJPOGRAVWZILB-UHFFFAOYSA-N	462.597	2.751	30	40	JFEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	9313017	MABRSFFJSBALEN-DHRITJCHSA-N	481.900	2.880	30	40	JFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(OC(F)F)cc1	9403174	LCXQSFOBWDGIBB-CIAFOILYSA-N	456.427	2.663	30	40	JFEB	
C#CCOc1ccc(C=NNc2nncn2/N=C\c2ccc(OCC#C)c(OC)c2)cc1OC	12419227	KQHWGTFWTWYKCB-GNJNTASLSA-N	458.478	2.648	30	40	JFEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCC(C)CC1	20416416	QWHQNTPJZAIYNU-UHFFFAOYSA-N	481.619	2.920	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccncc3)ccc2O1	24146808	VDKQKGWFOZVXCE-GAJHUEQPSA-N	463.534	2.706	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32507012	HRDDXDXNRGQLST-MVYQIASVSA-N	460.577	2.856	30	40	JFEB	
COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)c1ccccc1	33574087	QDGIDEOENZOXGP-YDHWRROCSA-N	456.470	2.544	30	40	JFEB	
N#CCc1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1	58008571	WMGBQHZBNVKPPH-UHFFFAOYSA-N	455.536	2.514	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1OC	102484267	VPYIUJCPVGVYAW-HOGKFDNTSA-N	470.497	2.597	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102716947	HJDDOYGITFCKHF-ZHHPLPSFSA-N	482.508	2.741	30	40	JFEB	
N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br	408593792	NMOBKMBPNVCMCJ-LZYBPNLTSA-N	456.252	2.877	30	40	JFEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC	409033623	MJYLIIXLWPIBMT-BTZCDPCDSA-N	488.565	2.819	30	40	JFEB	
COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409286273	ZSBTZGFTWVUHFS-UHFFFAOYSA-N	475.255	2.810	30	40	JFEB	
C/C(Cl)=C/Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	6013701	DAKARXAZARHXOL-UPCWFAKJSA-N	451.712	2.774	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1	20024843	VPJFXLLARWIUHX-JOCHJYFZSA-N	452.507	2.614	30	40	JFEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C	247930166	CFNGSKADTXWJDG-ZNOGHXPFSA-N	476.566	2.750	30	40	JFEB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1cccs1	408764846	AHFJUTXLXABYAK-MTGKDYNDSA-N	495.582	2.771	30	40	JFEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	409034256	NAJILUYHYOOUSZ-BARSGRSVSA-N	459.527	2.701	30	40	JFEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)o1	409136396	YUZDNJHSQPZPIL-UNOMPAQXSA-N	473.532	2.874	30	40	JFEB	
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804412	OJZPNCSVUYPMOZ-RBYWHNRPSA-N	485.489	2.559	30	40	JFEB	
C=CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889260062	XWTVWWOPXHGREI-SFHVURJKSA-N	492.557	2.580	30	40	JFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	8996734	XDZOFWYEVOAQTO-HOGKFDNTSA-N	484.524	2.987	30	40	JFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	9302810	MSGNFWHQNNQTBM-DDYGBLNBSA-N	450.925	2.984	30	40	JFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1	9409503	LSUAWZZJGAILAM-VMDIXPSDSA-N	460.577	2.657	30	40	JFEB	
Cc1sc2nc(CN3CCN(CC(=O)N(CCC#N)c4ccc(F)cc4)CC3)[nH]c(=O)c2c1C	22069688	XLMKERGCWPHIGX-UHFFFAOYSA-N	482.585	2.805	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1	35392658	DVFZRABNKGVSJO-DEOSSOPVSA-N	480.615	2.832	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102529781	PAWILSIDQQCFKC-HOGKFDNTSA-N	481.505	2.747	30	40	JFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C)cc1	102556740	HUFXNUPLIXWALD-JBCNATCCSA-N	472.563	2.704	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1OC	102929216	UWQIXPKTVFGRHI-ZHHPLPSFSA-N	484.524	2.987	30	40	JFEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O	2401196	KUSXAJPAWCWSEC-ILMMHNRGSA-N	467.550	2.727	30	40	JFEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC)c1	3318749	MNDHNPOGTKMQJF-UHFFFAOYSA-N	452.916	2.633	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1	13117211	MEOIVIJKWSBLHI-UHFFFAOYSA-N	498.568	2.953	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	15609193	IDLINWLFEIPTPK-UHFFFAOYSA-N	463.943	2.529	30	40	JFEB	
COc1cc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20443645	MWMOEOVTSGVMPM-OAQYLSRUSA-N	455.511	2.637	30	40	JFEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(CN2CCCC2=O)n1-c1ccccn1	21442606	MIWKPDIHCLLWKM-UHFFFAOYSA-N	483.579	2.769	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316020	PXAOIHJGJKXLJY-ZJJJRPFJSA-N	481.777	2.569	30	40	JFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O	409056345	LQFJCSRMPAQHOP-AYKJWODISA-N	456.090	2.764	30	40	JFEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	409351497	UQDGOGNSYQIBKX-DJKKODMXSA-N	481.533	2.874	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2)n(C)c1=O	8683381	GSRCZINUQSKFQB-JFLMPSFJSA-N	498.499	2.740	30	40	JFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	9302809	MSGNFWHQNNQTBM-AHRHJZQMSA-N	450.925	2.984	30	40	JFEB	
CON(C)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl	17762608	GRDNNLSIBGRYSL-GFCCVEGCSA-N	451.888	2.578	30	40	JFEB	
COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)c1	31936785	KXGGNYRDLQNJKT-LCNAWROFSA-N	469.501	2.758	30	40	JFEB	
CCCCCCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C	95544998	CXRPSCKILQQODL-UHFFFAOYSA-N	470.593	2.865	30	40	JFEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccccc2I)C1=O	408532003	HUCSSSZNEJGSHK-LLVKDONJSA-N	463.231	2.901	30	40	JFEB	
O=C(CCN(/N=C/c1ccc(O)c(C(=O)O)c1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	59115994	VJXKRQOZWMYDLH-MFKUBSTISA-N	498.561	2.714	30	40	JFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309477	VCLCHWPZFBBRJP-ZKACAFABSA-N	467.613	2.820	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316025	BRSJHMVOYNCGMB-MMTAYPJXSA-N	495.804	2.959	30	40	JFEB	
Cc1cccc(N2CCN(C(=O)c3cccc(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1C	9860415	YIFGWZASBLEVOG-IRLDBZIGSA-N	484.647	2.755	30	40	JFEB	
Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	23883209	XJZUJLYTAFUFBV-UHFFFAOYSA-N	474.590	2.981	30	40	JFEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(C)cc2)n[n+]1CC(=O)c1ccc(Br)cc1	33431727	RBXMJOSFWRICTP-FSJBWODESA-O	472.319	2.889	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)n(C[C@H]2CCCO2)c1C	35392891	UQISGWDBQCOAOC-GOSISDBHSA-N	455.584	2.614	30	40	JFEB	
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305918	NJFSBOVWMUDLPK-BEDPTPRDSA-N	453.586	2.511	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102697816	SAEGWDCMMSUFDJ-MOBKVPTQSA-N	466.534	2.766	30	40	JFEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	408852687	MPEARHCAQFMKLO-VGOFMYFVSA-N	499.273	2.865	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)cc(I)c1O	8721809	KRLLFZQERKTYRK-IWBHGEHPSA-N	464.259	2.537	30	40	JFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	8926955	WGEOQDVCIQORDG-FQEVSTJZSA-N	453.447	2.925	30	40	JFEB	
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccccc1SCC#N	9128622	MHOKLTUHVHAIHF-UHFFFAOYSA-N	485.507	2.681	30	40	JFEB	
Cc1c(C(=O)O)sc2nc(CN3CCOCC3)nc(N3CCc4c(sc(N)c4C#N)C3)c12	14125564	MUEMQHMRGLGPFU-UHFFFAOYSA-N	470.580	2.608	30	40	JFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32504207	FCSABALGMWOICV-GOQWEPIVSA-N	460.577	2.856	30	40	JFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2C#N)C1	35500450	QFGHHBFEAJUJGF-MRXNPFEDSA-N	458.609	2.690	30	40	JFEB	
Cc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1	67342051	SFCWJLRLGQCKAM-VXKWHMMOSA-N	486.663	2.736	30	40	JFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	102494940	RNVPLSOQLGPWDT-IAMBOQNYSA-N	499.564	2.809	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1C	102543703	YZUHHUPTMRVWPK-PGVNHDJNSA-N	485.537	2.545	30	40	JFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	3631395	DEHSQVCXKKTBII-UOXRKKOCSA-N	473.522	2.889	30	40	JFEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCC(N)=O	13895795	XFBGXOLNZSHTHY-NVHABHRXSA-N	469.519	2.970	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506454	BLVRIXUZYDTCGT-PCBDGJDSSA-N	493.529	2.832	30	40	JFEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301575	CVMDJEQBEKJCOE-LYZRNWSOSA-N	496.655	2.659	30	40	JFEB	
C[C@]12C=C/C(=N/OCC(=O)N3C[C@@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118918949	AKYJOMTULZVOCZ-CUFPGBCYSA-N	486.609	2.895	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409349183	RVGWLQXYQJKXNK-UHFFFAOYSA-N	481.534	2.832	30	40	JFEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	9120636	QUMDZJDCYYGQHL-UHFFFAOYSA-N	462.531	2.839	30	40	JFEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	15837037	MGDUIWMFACWUAS-IQGLISFBSA-N	491.588	2.987	30	40	JFEB	
COc1cc(/C=N\Nc2nncn2/N=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	33826577	POFIWJXBRPBNRE-AJMGHOAOSA-N	470.486	2.658	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1C	102872117	NXCYKTPWJDNZPU-NXLSWJSLSA-N	496.560	2.862	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	102874400	NYIUKHOJXPKQGI-HOGKFDNTSA-N	481.505	2.747	30	40	JFEB	
N#Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)cc1	9635272	PEQLOWYTIJPDBF-UHFFFAOYSA-N	490.523	2.967	30	40	JFEB	
O=C1/C(=N\Nc2cccc3c(O)n[nH]c(=O)c23)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	13893673	GNDIBJJWEHRJEV-QQTULTPQSA-N	469.417	2.756	30	40	JFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)c(OC)c2)cc1	16741477	GQZRWKRXVHARGV-QFIPXVFZSA-N	469.490	2.553	30	40	JFEB	
COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OC	32170396	WZIVLSRVZWUBCL-NKVSQWTQSA-N	487.273	2.520	30	40	JFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102489736	NAUBXYLSTGCJHQ-MOBKVPTQSA-N	470.522	2.749	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1F	102748103	ZMIKCIMRRAKMLZ-NHFXJNLRSA-N	458.486	2.835	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408769269	MILUPNHWJPIHET-FNGUVFISSA-N	495.582	2.771	30	40	JFEB	
COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)S2)cc1	409014939	QWKBWXQNQLYYLR-KGENOOAVSA-N	483.546	2.833	30	40	JFEB	
CC(C)OC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404572	DUBTYYILGNLQHY-DSIZOQBWSA-N	461.858	2.720	30	40	JFEB	
C[C@@H](/C=C/[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@]41O	1772591166	KCWMAERAWOWNNR-OBOAOTGYSA-N	486.605	2.698	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	8383629	XSHAVHKNOQAGOS-XMMPIXPASA-N	494.544	2.767	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)c(OC)c1	8790368	SKTRZFBXXHDWLG-LIHBCPLWSA-N	455.463	2.924	30	40	JFEB	biogenic
Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/c2c[nH]c(=O)[nH]c2=O)cc1	8985818	JLFOUTPPCBTPTF-AWQFTUOYSA-N	463.313	2.686	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	9271325	NUUHMUZAWNBHQV-NRFANRHFSA-N	499.564	2.965	30	40	JFEB	biogenic
COc1ccc(/C(=N/CCc2c[nH]c3ccc(OC)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	16957099	VKRAVSLHORXYNA-ROMGYVFFSA-N	462.506	2.884	30	40	JFEB	
CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	30880041	PWZWGNUVFGTEBA-SDHOMARFSA-N	466.626	2.981	30	40	JFEB	biogenic,in-vitro
N#Cc1c(NC(=O)Cn2cnc3cc(N4CCOCC4)c([N+](=O)[O-])cc3c2=O)sc2c1CCCC2	32810142	ABEFROXSAMBQNC-UHFFFAOYSA-N	494.533	2.592	30	40	JFEB	
N#CCCN(C(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(F)cc1	36386021	PIOXEUCOZBYRDM-WOJGMQOQSA-N	456.543	2.691	30	40	JFEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c([N+](=O)[O-])c1	38160137	ZCWAYSBKMWZKJA-FYJGNVAPSA-N	471.478	2.820	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC	4787021	KYMNZRWWPFSTSK-FSJXIACGSA-N	487.549	2.897	30	40	JFEB	
COc1ccc(CC/N=C2\CC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N2)cc1OC	5722900	QPPBYFSCNRAUAR-LJQANCHMSA-N	455.555	2.773	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8816982	PLAKAVNDHJPHIW-NHFXJNLRSA-N	458.536	2.519	30	40	JFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	9123371	CDEOBMAMVYIHPR-FQEVSTJZSA-N	463.494	2.999	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9178171	WUKIGHDRAWEMMP-JOCHJYFZSA-N	481.505	2.904	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1	9556826	CMYFBVSQXKAIBB-WXTAPIANSA-N	462.502	2.973	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1F	13683247	UPFHNAYNBWLOHD-OAQYLSRUSA-N	458.461	2.884	30	40	JFEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	16741197	WWJGCCPJDJQQBS-OVJMFRMASA-N	464.350	2.549	30	40	JFEB	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	118936584	RUVPNJSJTWTANE-PCLZMVHQSA-N	486.605	2.754	30	40	JFEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)s1	223324172	YXYAOWZPJVSCPV-UHFFFAOYSA-N	474.033	2.658	30	40	JFEB	
CC(C)OC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409408269	XEILYVZLQWMVIB-KODHJQJWSA-N	461.312	2.921	30	40	JFEB	
C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccccc1	8824557	PIIAIUCNNWNGDP-UHFFFAOYSA-N	488.573	2.597	30	40	JFEB	
CCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc(S(N)(=O)=O)cc1	13136935	NOVZWQGIDFGIBN-BIBRTQAFSA-N	460.581	2.931	30	40	JFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	13725512	CIRKHVFBHKFMLM-OAQYLSRUSA-N	458.461	2.884	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c(O)c1	20309580	QPSFCJLOGWSPFL-FQEVSTJZSA-N	456.495	2.558	30	40	JFEB	
CCCC(=O)O[C@]1(C(=O)CO)CC[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	38611810	BQEJAAIPKDQEPV-MXHGPKCJSA-N	466.521	2.949	30	40	JFEB	world
Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314836	WQCANZBHAPGNCV-SJBDXFSSSA-N	471.576	2.650	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	102876382	MGZOYKXXVQTAMH-IAMBOQNYSA-N	464.497	2.536	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1	409040131	SPBASXUIRAJSIA-LHBRDVBXSA-N	458.539	2.810	30	40	JFEB	
O=C(O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409360523	QPNCXPRLZXZFRO-UHFFFAOYSA-N	452.648	2.864	30	40	JFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1O	1529453769	LPNCQZUTYWNPOD-XYWXULQOSA-N	478.286	2.783	30	40	JFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1cccs1	2032946149	IYWYLTJDNYWKNM-HNNXBMFYSA-N	465.578	2.960	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9301914	OIRFRZURJKFBJT-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
CCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1	9612747	JIJMZLKDXQFVKV-KRWDZBQOSA-N	458.561	2.902	30	40	JFEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)sc2c1CCC2	13115999	ONFDAOLBEXOQMZ-NTEUORMPSA-N	456.593	2.665	30	40	JFEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccc(OC)cc2)CC1	16757180	OWPWRGIQUXPYAW-OAQYLSRUSA-N	458.566	2.746	30	40	JFEB	
CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1	20177784	GJHONMYJTILUHR-ZKYUUJBMSA-N	457.523	2.888	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	20218896	KTMCKGBNTASKHT-HYGBKTPJSA-N	468.506	2.607	30	40	JFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	20232417	ZKEMHUDHKICTBT-HSZRJFAPSA-N	464.518	2.758	30	40	JFEB	
CCN(Cc1ccccc1)S(=O)(=O)/N=C(\O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	62626324	JINVESJJBAVTNZ-UHFFFAOYSA-N	476.540	2.946	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1	102874977	HERJYNZFNCLJBH-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
COC(=O)CSCC(=O)[C@@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1	118918416	RSOVQQJKSMPCRP-GHZRSYSQSA-N	450.597	2.696	30	40	JFEB	
COC(=O)[C@H]1C[C@@H](O)CN1C(=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	118918566	RKYPLHATGRPXGA-KTYUWJFQSA-N	488.625	2.818	30	40	JFEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1	408742486	RGULNSQCVXQWMX-FRSZACSASA-N	462.285	2.819	30	40	JFEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C)cc1	408943179	FGPJJZHRWCZUHP-UKQVIMOZSA-N	482.537	2.516	30	40	JFEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1	409040136	SPBASXUIRAJSIA-ODFZLOHPSA-N	458.539	2.810	30	40	JFEB	
CCOc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(N)=O	409212235	QHCDELOSUUGGSX-QQXSKIMKSA-N	482.589	2.561	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1OC	13607390	YUFGQQSABYSGMR-PYKVPQLXSA-N	460.577	2.657	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	20169139	ZJHLMHRYKWRQKJ-PRPYNDMISA-N	487.549	2.897	30	40	JFEB	
C=CCN(CC=C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	67338418	CXPSGTALPMHGNB-UHFFFAOYSA-N	471.627	2.845	30	40	JFEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1	408930559	YQWXBWKBLLWNEN-QJYUKRAPSA-N	452.536	2.621	30	40	JFEB	
C#CCOc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1	1146478553	UVPVASLDBPWEHT-UHFFFAOYSA-N	452.536	2.720	30	40	JFEB	
COCCN(CCOC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1ccc(Cl)cc1	25463348	SSUBMHZFJWRBSP-UHFFFAOYSA-N	495.971	2.508	30	40	JFEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N\c3ccccc3I)c2=O)cc1	100967356	VLGFRSDMDPDAEJ-JMIUGGIZSA-N	463.231	2.595	30	40	JFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101310048	HZAAFXZIIQHUTP-GSXJYVHKSA-N	467.613	2.820	30	40	JFEB	
COCCCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1	103456974	FOMBBEYIOTVYPT-GOOZCERISA-N	489.018	2.843	30	40	JFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408956474	XFBNFGGAQWAHGO-RIYZIHGNSA-N	469.247	2.856	30	40	JFEB	
N#Cc1ccc(OCC(=O)NCc2ccc(CNC(=O)COc3ccc(C#N)cc3)cc2)cc1	3258504	XTYOEFGSSDLTHZ-UHFFFAOYSA-N	454.486	2.820	30	40	JFEB	
N#Cc1cccc(NC(=S)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2SCc2ccco2)c1	4147503	PHLPXECMRLZPJD-BSDSXHPESA-N	470.536	2.551	30	40	JFEB	biogenic,in-vitro
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cn2ccccc2c1C#N	24528624	FMCQZEGEDWYDPF-UHFFFAOYSA-N	451.479	2.748	30	40	JFEB	
COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1OC	59488034	TUIVUKKITYCBOQ-ZVHZXABRSA-N	465.487	2.996	30	40	JFEB	
CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)CC1	59489992	BOXVETVYRDHKFR-UHFFFAOYSA-N	472.571	2.599	30	40	JFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1	102897243	UKZFIWVCJLKRPK-UYTDBDHRSA-N	452.326	2.941	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C=C/c1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1	5351413	SJYGYJDAWBKZTL-NWECEJEVSA-N	494.939	2.628	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCCC2=O)CC1	9846726	XSIVYBDURWKRQO-UHFFFAOYSA-N	452.536	2.724	30	40	JFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccncc1	20219713	WMFNMVCALMXFCR-FQEVSTJZSA-N	454.527	2.733	30	40	JFEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1	33615868	JLDWXEPJVARNBB-YBFXNURJSA-N	451.504	2.956	30	40	JFEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCC(CCN3CCOCC3)CC2)CC1	58159328	OFDWBDGWKYKWGM-UHFFFAOYSA-N	467.570	2.984	30	40	JFEB	
O=S(=O)(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	59159429	YTEDSDQRRSDZET-UHFFFAOYSA-N	477.257	2.745	30	40	JFEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2)OCO3)C[C@H](C)O1	59522969	ZUVGSYZZMWWPDF-MDXMJXSVSA-N	462.484	2.567	30	40	JFEB	
COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(C#N)cc1	408602119	AOTRUOUXPAWFCS-WEVVVXLNSA-N	463.406	2.864	30	40	JFEB	
Cc1nn(Cc2ccccc2)c(C)c1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	9631075	KMGVEFWKNQKNLD-BUVRLJJBSA-N	498.565	2.923	30	40	JFEB	
COc1cc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])o3)NC2=O)c(OC)cc1Cl	16194765	IMMZQAJPEJXFMR-AVVUEXNVSA-N	481.874	2.809	30	40	JFEB	
Cc1c[nH]c(=O)n(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1=O	118927178	OPUJKTMPSAKLQY-COJLFNMRSA-N	454.567	2.677	30	40	JFEB	
COC(=O)CC(=N/C(O)=C(/C)NC(=O)[C](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	1560411730	INYUFWSPOAJQTK-UHFFFAOYSA-N	464.470	2.507	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c(OC)c1	4788992	RARLKUHNCJHCGW-UOXRKKOCSA-N	473.522	2.974	30	40	JFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	8827275	PTUSBBKVSQUNBT-SFHVURJKSA-N	472.523	2.579	30	40	JFEB	
C#CC1(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CCCCC1	22917942	MNYVWKHKCGOJOS-QHCPKHFHSA-N	489.616	2.767	30	40	JFEB	
N#CCCN(C(=O)COC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F	22988565	FZKMAOUAELMTGI-OMMGCXEYSA-N	497.567	2.794	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1OC	32502890	MXRRYTXLADCBKS-JITNXMJGSA-N	464.540	2.687	30	40	JFEB	
Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2c1	35314795	IGCWDHVJMFOZFR-UHFFFAOYSA-N	452.628	2.524	30	40	JFEB	
C=C1C[C@@H]2[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	253371263	ARHZXCIVYQVVOK-YABUZARNSA-N	478.582	2.689	30	40	JFEB	biogenic,in-vitro
C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccc(OCc2ccccc2)cc1	8856891	HWEPPRYYDPPAGJ-NLRVBDNBSA-N	475.553	2.570	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1C	9557185	YSCFOLRZSWDBJF-WGDIFIGCSA-N	462.502	2.892	30	40	JFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12523171	QKJVMTGHBOUEGP-IBGZPJMESA-N	498.605	2.975	30	40	JFEB	
C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21	59489864	ISIXERHFGMJFKF-ATJXCDBQSA-N	455.496	2.750	30	40	JFEB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)C3(C#N)CCCC3)C2=O)cc(OC)c1OC	96924596	CRYLZUGPSUEBNV-SFQUDFHCSA-N	459.524	2.949	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(S(N)(=O)=O)ccc21	100875660	OFAHULKJOBDEIB-VZCXRCSSSA-N	472.529	2.847	30	40	JFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102700330	OVFBBZKQTCQSDH-YDJIHCHBSA-N	458.511	2.987	30	40	JFEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cccc(Cl)c2)cc1	104144998	GIXCSRKJATXTCF-QNGOZBTKSA-N	474.988	2.849	30	40	JFEB	
CN(C)c1ccc(/C=N/Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1	8872809	UTNRIVXUTTZTOG-HZHRSRAPSA-N	463.502	2.872	30	40	JFEB	
C=CCOc1ccc(/C=N/n2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1Br	13145930	ARHDZNXTTLZJFI-SSDVNMTOSA-N	460.284	2.917	30	40	JFEB	
Cc1nc(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(C#N)cc1C(=O)Nc1ccccc1	17741800	DWNYIWFAAKFDKB-IBGZPJMESA-N	484.603	2.784	30	40	JFEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C	20310100	IKTCCNWVSKATBH-JOCHJYFZSA-N	451.523	2.705	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100918802	FIEAZSWNBTYTMJ-RSTPCFTMSA-N	491.591	2.749	30	40	JFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309257	IGIMOKJMONIXJS-NSARFRHESA-N	460.577	2.938	30	40	JFEB	
CN1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)CC1	104251310	UISSAXCXMQLCHN-NKFKGCMQSA-N	490.379	2.949	30	40	JFEB	
C[C@@H](O)[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	118918932	OLTUSUQAQZSEMW-DGPOZMJZSA-N	462.587	2.633	30	40	JFEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	9274095	NGYZMCHOKHNGMD-OVJMFRMASA-N	464.350	2.693	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c(O)c1	20309718	FWZDGGINGVSILR-NRFANRHFSA-N	470.522	2.948	30	40	JFEB	
C=CCc1ccc(OC[C@@H](O)Cn2c(=O)c3c(ncn3CC(C)C)n(CC(C)C)c2=O)c(OC)c1	25058960	IQQCZMWVYGDXEW-FQEVSTJZSA-N	484.597	2.849	30	40	JFEB	
COc1cc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(OC)cc1Br	32664756	ZQXQGYDKZMWVGT-UHFFFAOYSA-N	480.384	2.844	30	40	JFEB	
C=CCN(CC=C)[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(C)C	32810027	WDSNIRDWJDBVJA-QFIPXVFZSA-N	475.659	2.571	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCN3c4ccccc4C[C@@H]3C)nnc12	32933119	DXLVOWYOXKXISD-KRWDZBQOSA-N	474.590	2.890	30	40	JFEB	
C#CCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2ccccc21	100825500	UZZINWCOKYLMQT-IZHYLOQSSA-N	464.616	2.845	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1OC	102862783	SOWOJKCLRXOKQG-ZHHPLPSFSA-N	484.524	2.987	30	40	JFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222733512	YYSRGTGKCPTYOI-IBGZPJMESA-N	469.607	2.779	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C(=O)NC1=S	408903299	XBFLWVHZJAKXJZ-MDWZMJQESA-N	497.367	2.602	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1831018	SALYVXQKGWHUHR-RNHBDSLOSA-N	474.538	2.890	30	40	JFEB	
C=CCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12	2207861	DLJZVWUTKARXRS-UVHMKAGCSA-N	460.494	2.991	30	40	JFEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	9263897	VYBOZPBXLJGJPE-UHFFFAOYSA-N	478.578	2.985	30	40	JFEB	
CCOc1ccc(CCNC(=O)c2ccc(C)c(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1	9530150	BKODQZJYOBGHFP-RTWAWAEBSA-N	473.620	2.856	30	40	JFEB	
COc1ccc(CN2/C(=N/C(=O)c3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11999747	LZVGCSKQVBJULT-JYRDBTHSSA-N	476.576	2.623	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c(C)n1	13683016	KSFDCZFZSHPVMQ-NRFANRHFSA-N	454.502	2.533	30	40	JFEB	
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)CCCC(=O)O	17145706	JJBVOGSGZZMWRE-IFUCCISYSA-N	476.566	2.587	30	40	JFEB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1	32736604	OVELUNWRLNQUIW-ZDUSSCGKSA-N	485.440	2.961	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312711	SABSITNMEZBXFG-PPFPCCQSSA-N	464.540	2.687	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1	12759046	XNHVWCQEUBHTRR-QFIPXVFZSA-N	452.507	2.996	30	40	JFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20102202	CFIHXDSYFJYCSJ-OAQYLSRUSA-N	456.495	2.685	30	40	JFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	100447373	AUAYQRRFYBHSGG-QOJBNDRUSA-N	466.563	2.767	30	40	JFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c(C)n1	102746240	WPVKCRKXTZYLDC-YDJIHCHBSA-N	456.930	2.501	30	40	JFEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1cccs1	408764834	AHFJUTXLXABYAK-LVSKKATPSA-N	495.582	2.771	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8983130	FFAGEBHFLUATKV-NRFANRHFSA-N	467.478	2.514	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	23865632	BMQHPGOFDQEPAA-QFIPXVFZSA-N	472.998	2.709	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)N3CCCC3)C[C@H]1C)C2=O	604404990	NPWKZUQBQXXBOU-ZLOXQWCVSA-N	462.930	2.766	30	40	JFEB	biogenic
COc1ccc(N2/C(=N/C(=O)c3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9130595	PBUGAHLXHNJMHT-ODKNCQNMSA-N	462.549	2.628	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1C	102543710	YZUHHUPTMRVWPK-OBVHCKHUSA-N	485.537	2.545	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409352809	DVIHSKHFGQBQQH-UHFFFAOYSA-N	495.561	2.920	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@]12C(=O)N(C)c1ccccc12	9557213	BODHONCBGHRVSK-QWXGXRTQSA-N	462.502	2.755	30	40	JFEB	
O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	23028227	PJTZHDCUBDYIBK-UHFFFAOYSA-N	476.002	2.571	30	40	JFEB	
CCCCCCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	95551236	GBUFYCUBWVUXGJ-UHFFFAOYSA-N	468.602	2.725	30	40	JFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	102009598	JQVJNXWRJGKHCQ-JEWAVWJGSA-N	495.528	2.904	30	40	JFEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O	214288901	VKAYLFMDCVKUIN-LFIBNONCSA-N	467.341	2.909	30	40	JFEB	
C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br	408564849	GBUOHTHLQDALHA-ZKYUUJBMSA-N	456.296	2.983	30	40	JFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	2489205	WNFVBWIXXSMFGS-AREMUKBSSA-N	462.502	2.997	30	40	JFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)cc1	12535212	UODJAROBLNXKDX-WYMPLXKRSA-N	452.902	2.590	30	40	JFEB	
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1(O)C(F)(F)F	16930481	LNLVNGRKHMAXPJ-FPISHFTHSA-N	492.340	2.800	30	40	JFEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)o1	20358457	NILGOCFXBRBXGI-AOMKIAJQSA-N	452.507	2.822	30	40	JFEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1	33939963	HHMWXHFPVQMVCO-LKCWHPEISA-N	477.605	2.724	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OC	100301943	GXBWPKLPHIEJHL-ASRGOMTDSA-N	478.286	2.695	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(OC)c1OC	102751679	UVUZHOKRCRXUCJ-YDJIHCHBSA-N	458.486	2.835	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	102883987	YIQUXCCUHNDEHY-AYWGPLOBSA-N	466.534	2.935	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409359606	WYYQZCKELXKEQJ-UHFFFAOYSA-N	465.535	2.912	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C\c2cc(I)cc([N+](=O)[O-])c2O)cc1	5496255	XWDSHNFAFFZXDS-PXNMLYILSA-N	461.237	2.526	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1	8860048	WIWQDSQUDXARFW-QFIPXVFZSA-N	451.523	2.781	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9123759	VWOJJEGSMUYIKW-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl	9183725	HWZJFJZZSNOGJM-CQSZACIVSA-N	453.944	2.898	30	40	JFEB	
C=CCOc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	13113212	DCZHVSRBOQJZDT-UHFFFAOYSA-N	458.580	2.864	30	40	JFEB	
CN(C)c1ccc(-c2nc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc(O)c2C#N)cc1	20215742	BICAHQGKHICYCH-UHFFFAOYSA-N	489.513	2.676	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	102369132	FNFWSNUIHCKNNI-HOGKFDNTSA-N	451.523	2.623	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1C	102488772	ZAOULCNWPJILSJ-QOJBNDRUSA-N	454.527	2.577	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102932273	WTFSENQKBQZMPB-NHFXJNLRSA-N	487.578	2.531	30	40	JFEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(I)cc3)C2=O)cc1	408532076	IAQZPQXATGHDKS-HNNXBMFYSA-N	463.231	2.901	30	40	JFEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COc3ccccc3)C2)cc1	4236173	FVDLKCRRCLNPIY-PZJWPPBQSA-N	468.513	2.997	30	40	JFEB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2CCCc1ccccc1	8809486	YPNMQKAXKDDGLO-ZMOGYAJESA-N	497.353	2.970	30	40	JFEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9240311	PEBQHWDLNVYKOL-MOBKVPTQSA-N	452.507	2.988	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1C	9271578	ALLQNZSSVDTODY-IBGZPJMESA-N	452.467	2.876	30	40	JFEB	
C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	9883315	GLKZHKPLCDJVSS-CHDHSLRISA-N	461.565	2.728	30	40	JFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1	13735149	YQBYEAYHQSKTSR-HXUWFJFHSA-N	456.470	2.761	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	20265400	AWXLHJCVOUWVMF-JOCHJYFZSA-N	470.522	2.988	30	40	JFEB	
O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	20650473	KNMHXTYCKCDWGN-NHDPSOOVSA-N	472.925	2.638	30	40	JFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24193195	FWNRLNJWCCOKJC-CHAGWJKLSA-N	475.545	2.671	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	35898269	UFCZJOQOUMPATA-XDCJIHQESA-N	487.549	2.897	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(OCC)cc2)cc1	102586283	TVDLCZMYKSWQSC-MOBKVPTQSA-N	455.507	2.915	30	40	JFEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(I)cc3)C2=O)c1	408534116	LIRAHZFEQJAINE-HNNXBMFYSA-N	463.231	2.901	30	40	JFEB	
COC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408748620	BDBJKRCFMKQSSE-WSVATBPTSA-N	456.196	2.592	30	40	JFEB	
CCN(CC)c1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	9110301	HEMMVJXPFXMZTR-WGOQTCKBSA-N	459.554	2.774	30	40	JFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)c(O)c(OC)c2)c([N+](=O)[O-])c1	9140145	LTRXLGLZGANAMB-UDWIEESQSA-N	452.489	2.794	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OC	20231467	UWTLPVYTUJMDOU-JOCHJYFZSA-N	468.506	2.615	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21	9159891	XGTHWUBMSOIJBI-SZXQPVLSSA-N	472.461	2.597	30	40	JFEB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@H](C)C(=O)NC1(C#N)CCCCC1	9492412	RTOZOKGLUQIKFQ-LJQANCHMSA-N	491.658	2.697	30	40	JFEB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCO2	12903856	FERWHZPKRMTAAZ-MRXNPFEDSA-N	455.536	2.608	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	20218909	RHIHSOMYUNDOCI-BMOUEYTDSA-N	498.532	2.616	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32507018	HODBBEFBMDXARC-GOQWEPIVSA-N	460.577	2.856	30	40	JFEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccccc2C(=O)NCc2ccccc2)C1=O	100530583	KIWDOUMBBDIZLP-SGWCAAJKSA-N	456.531	2.875	30	40	JFEB	
Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302114	MFVSXGYNQYQKLY-XWFMMPOZSA-N	467.613	2.507	30	40	JFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1	102493111	OPIUHNSOHJIGEH-ZHHPLPSFSA-N	466.534	2.933	30	40	JFEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCCCCn4ccnc4)cs3)n2)C1	585293693	KCKYXKGOQCFVSC-KRWDZBQOSA-N	465.587	2.786	30	40	JFEB	
Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	2256860	OYKMMUKZLBRKEJ-UYRXBGFRSA-N	471.652	2.851	30	40	JFEB	
COc1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1OC	2258080	ULEBCCHTHGFFOX-GOQVHDTASA-N	474.521	2.975	30	40	JFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)n1	13689478	GWXRDSZBIITETO-OAQYLSRUSA-N	454.502	2.533	30	40	JFEB	
N#Cc1nc2c(-c3nc4ccc(Br)cc4c(=O)[nH]3)c(N)n(C[C@H]3CCCO3)c2nc1C#N	1806031	BKQVJBCLXSWWPU-LLVKDONJSA-N	491.309	2.602	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	9042962	IAMFRMULJZBYLF-JBCNATCCSA-N	472.563	2.909	30	40	JFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1	409284439	LJNDVNAOIOGZEH-UHFFFAOYSA-N	494.143	2.976	30	40	JFEB	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	85340912	QVORLEZTALRJNW-PDUSVVASSA-N	492.565	2.900	30	40	JFEB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc(N/N=C\c2cc(OC)c(OC(C)=O)c(OC)c2)nc1	97991988	XKYHWDCUMATREF-UUYOSTAYSA-N	450.517	2.501	30	40	JFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101313128	BWVHGFFFBRRXBY-BGFWVEAZSA-N	489.413	2.922	30	40	JFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1	102740860	RGRCHGSHZCHSHS-NHFXJNLRSA-N	456.470	2.604	30	40	JFEB	
O=C(CN1C(C(=O)c2ccccc2)=C(NCCO)c2ccccc2S1(=O)=O)c1ccccc1	2448784	OAZLIMNJVNPAGT-UHFFFAOYSA-N	462.527	2.707	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	8779378	RHVFJTDPTSBPMY-QFIPXVFZSA-N	482.533	2.623	30	40	JFEB	
Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9717072	ZHWFGCOISWDTAX-WGOQTCKBSA-N	492.557	2.745	30	40	JFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1	12773257	GOVHCHOKUKXMKY-MRXNPFEDSA-N	493.632	2.689	30	40	JFEB	
CN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)C1(C#N)CCCCC1	34879018	LCDOAJXOHNLSET-UHFFFAOYSA-N	458.628	2.557	30	40	JFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c(C)cc(C)cc21	100909976	XKPOJXUSEXWQKS-VHXPQNKSSA-N	469.588	2.715	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(Cl)ccc2c1=O	8706986	GJTLSKAQVMUDEZ-UHFFFAOYSA-N	464.956	2.614	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	9293171	KLOXHDGYLYLAHP-TZRHOOKKSA-N	451.353	2.850	30	40	JFEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(CO)cnc(C)c1O	9662705	KMOCWKGGCTXNOH-FOKLQQMPSA-N	487.494	2.752	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	13722408	PHINJTFRYPMKRX-NRFANRHFSA-N	454.527	2.641	30	40	JFEB	
N#CCSc1nnc([C@H](O)[C@H](O)c2nnc(SCC#N)n2-c2ccccc2)n1-c1ccccc1	18181258	JUCWATUTNHPDTE-HDICACEKSA-N	490.574	2.846	30	40	JFEB	
COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1O	18201142	CAOZOSZPTPSWEK-ZDUSSCGKSA-N	468.263	2.705	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)c1OC	20310514	RIINDHDMIKSDAS-JOCHJYFZSA-N	482.533	2.628	30	40	JFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1F	24192886	PBLNAHDFUJBWRY-RUZDIDTESA-N	451.498	2.795	30	40	JFEB	
C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C	31160267	NETXGRNQKFELFY-QPJFUIDXSA-N	470.518	2.815	30	40	JFEB	biogenic,in-vitro
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634213	XPQZJCRCHFAGOV-NUQINZOXSA-N	474.004	2.856	30	40	JFEB	
CSCC[C@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)O	8861629	DCWDWEJUDOTTMO-INIZCTEOSA-N	482.587	2.949	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9240628	BRSJHMVOYNCGMB-CSYCWZJQSA-N	495.804	2.959	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	9275300	PQKMEKDVCMUOKG-JBCNATCCSA-N	469.494	2.985	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1	32505542	PMWSRDRJZCYUPR-DZNXQGIDSA-N	452.504	2.818	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	1766979	PUDGEZXVUZEOFN-VLOXRPPESA-N	480.542	2.883	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)c(OC)c1	13682853	QCTJWAVMIKVEDY-NRFANRHFSA-N	458.486	2.991	30	40	JFEB	
Cc1ccc2c(c1)C(=O)N(CCCC(=O)NCCCc1nn(-c3ccc(F)cc3)c(N)c1C#N)C2=O	25164624	SXRBYEYRJBDSBV-UHFFFAOYSA-N	488.523	2.899	30	40	JFEB	
CCCCc1nc(N2CCN(C(=O)C(=O)N[C@@H](C)CC)CC2)c(C#N)c2c1COC(C)(C)C2	95472668	COYYJTSJNUKYPC-KRWDZBQOSA-N	455.603	2.710	30	40	JFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313092	UJZWLTRXLQZGNH-LHUFXSHWSA-N	467.613	2.820	30	40	JFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102513270	WWYNWRHRMOLKEO-JBCNATCCSA-N	451.479	2.657	30	40	JFEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	102681062	TZEXZGYAKWNMMC-PWRPKOHLSA-N	490.512	2.579	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	102864321	IHDIVMNGEHOEAZ-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cnn1-c1ccccc1	102931054	MJBZAHPXZQTFMV-MOBKVPTQSA-N	462.506	2.528	30	40	JFEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O	408731164	YCPNIXWNAKCZGC-XPCGLTFESA-N	477.586	2.995	30	40	JFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)O	409410061	YKZFMFANCDWUTR-LBLXLQPISA-N	483.702	2.716	30	40	JFEB	
CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S	2253639	PNPUPZREIMONBO-ATVHPVEESA-N	478.665	2.746	30	40	JFEB	
N#Cc1ccccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1	3237717	NNAKKQWRXCOVBH-UHFFFAOYSA-N	455.536	2.847	30	40	JFEB	
CN(CCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1)C1CCCC1	585294880	VUGDYMORMCHHEW-IBGZPJMESA-N	454.604	2.941	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1F	13690660	YMOOZISXBDWCJD-FQEVSTJZSA-N	458.486	2.991	30	40	JFEB	
COc1ccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1OC	13732054	LCUUWCOSEOJRRM-NRFANRHFSA-N	458.486	2.991	30	40	JFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](C3CCCCC3)N(C)C)nnc12	32927965	HOOWUBBZQCWRNJ-HXUWFJFHSA-N	468.627	2.949	30	40	JFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102896848	DPOWCQNIVXMQNZ-HOGKFDNTSA-N	461.474	2.872	30	40	JFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(I)c1O	222283594	DFTBQLZDRWIIJD-ZKRWNBEQSA-N	452.248	2.537	30	40	JFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408531250	GOCAZCCZRQNFCT-ZDUSSCGKSA-N	461.228	2.967	30	40	JFEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])Nc1ccc(F)cc1	409406476	KBWDERWGTVAAJH-MFRYECHYSA-N	478.436	2.892	30	40	JFEB	
CC1(C)O[C]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1560406077	LJNGLHZUNBLENS-HJKQCREUSA-N	451.486	2.530	30	40	JFEB	
CCOc1cc(/C=N/n2cnc3sc(C)c(C)c3c2=O)cc(Br)c1OCC(N)=O	3391291	ZFNLCJAOJJZMEP-HCGXMYGOSA-N	479.356	2.982	30	40	JFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	9442551	DHMCRALQBCQHED-UHFFFAOYSA-N	486.506	2.827	30	40	JFEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)c1OC	102508088	AFPKBMRDGYCEBS-PGVNHDJNSA-N	478.549	2.952	30	40	JFEB	
COc1ccccc1NC(=O)COc1c(Br)cc(/C=N/NC(N)=S)cc1OC	2750709	DXLZTIMFOIXOOH-ZVBGSRNCSA-N	467.345	2.651	30	40	JFEB	
N#Cc1ccccc1NC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O	3265413	FFVPVIRAZZMOFJ-UHFFFAOYSA-N	457.489	2.922	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1	8926709	NUZPHDHEDQEOQG-JOCHJYFZSA-N	451.523	2.699	30	40	JFEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634151	QKJUYPIEAVOXFA-MYKXQOSBSA-N	474.004	2.856	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	101288109	JTZIJGPERCURFG-AYWGPLOBSA-N	463.534	2.790	30	40	JFEB	
CC[C@@H](CO)/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	118930222	ASLHXRONSASUAK-GRNPAMGKSA-N	475.626	2.541	30	40	JFEB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O	408729988	MMGDCXXZHHWKTE-RQLGBQGVSA-N	463.559	2.604	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC(=O)O	408820880	ADIBWFZETVLYRC-WOJGMQOQSA-N	466.446	2.562	30	40	JFEB	
C=Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2303121	OWCAORQISXQCOH-UHFFFAOYSA-O	485.339	2.865	30	40	JFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9124932	LNOHDFODQJTBTC-UHFFFAOYSA-N	489.531	2.807	30	40	JFEB	
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccco1	12624294	OKPVBNDEQQIWRB-FQEVSTJZSA-N	480.546	2.730	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)c(OC)c1OC	12883957	WTPOTUSQDKMHBK-ODLFYWEKSA-N	471.462	2.688	30	40	JFEB	biogenic
C[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c2)C1	25665268	SYZBSBAIUYCMKQ-HXUWFJFHSA-N	466.607	2.937	30	40	JFEB	
CNC(=S)N/N=C/c1cc(Br)c(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1	41077974	KIUOGVIZRDHGNK-KEBDBYFISA-N	472.386	2.962	30	40	JFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(S(N)(=O)=O)cc3)C[C@H]1C)C2=O	524731644	FTZYIQCCKYTULQ-XFNZEKPQSA-N	492.937	2.923	30	40	JFEB	biogenic
COc1cccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	20218895	KTMCKGBNTASKHT-UVIRAJKCSA-N	468.506	2.607	30	40	JFEB	
N#C[C@@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	25574730	RLXHAGQSCGFSBO-RTBURBONSA-N	485.327	2.669	30	40	JFEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc1OC	31936792	TVYKLSXWOVFIGU-RKBINYIWSA-N	499.527	2.767	30	40	JFEB	
C=CCc1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)c(OC)c1	32911929	SJSMPGNFITXEEZ-KRWDZBQOSA-N	477.477	2.667	30	40	JFEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)O1	34889324	NBVNPKGZELECLT-SFTDATJTSA-N	496.633	2.704	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	6499011	SATNSHHAXLYZDM-OAQYLSRUSA-N	467.474	2.859	30	40	JFEB	
CCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222990	QDBDOOFUYUCREV-XAYXJRQQSA-N	457.490	2.998	30	40	JFEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	9312889	SLYMWYZPSVYQIA-NXLSWJSLSA-N	496.560	2.862	30	40	JFEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438288	JFMPXRVWYKHLIK-DVCONVQISA-N	465.528	2.872	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1	12766729	PKTHNPHNVFKAQL-UHFFFAOYSA-N	455.356	2.785	30	40	JFEB	
CCOc1ccc(NC(=O)/C(=N\N)[C@@H](C(=O)OC)c2nc3ccc(Cl)cc3nc2O)cc1	17216139	NENMRBJMLICCCH-BDTAHIOXSA-N	457.874	2.598	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219508	IKPLCZDVJLUBBP-XMMPIXPASA-N	490.560	2.952	30	40	JFEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N[C@H]4CCS(=O)(=O)C4)cc3)c(=O)c2c1	20732009	SBGWEFQYBVHBDN-SFHVURJKSA-N	467.547	2.566	30	40	JFEB	
CCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919448	ODUBSDOPVDGQTB-SLMZUGIISA-N	457.490	2.998	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	9241410	SZDKIYQSQUKPMN-SFHVURJKSA-N	475.567	2.926	30	40	JFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c2C#N)C1	9255665	HSMZIRJJYWJBHF-SFDCACGMSA-N	466.519	2.879	30	40	JFEB	
Cc1c(/N=C2\S[C@H](CC(=O)O)C(=O)N2/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C	13659573	SYXBBSLURNGYLC-PTFHFGIGSA-N	479.518	2.630	30	40	JFEB	
CN(CCNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1)C1CCCC1	585293540	IRQMHUUITGGLFP-KRWDZBQOSA-N	468.631	2.984	30	40	JFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2CCc1ccccc1	8926361	XWQVVGSEVAZSLE-YDZHTSKRSA-N	467.327	2.875	30	40	JFEB	
CCCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	9329283	KXKVHSIZFSBOBE-OAWJJLAXSA-N	493.560	2.643	30	40	JFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)c(OC)c1	101275532	KUFCJNUFGPAKTQ-ARAAEYRJSA-N	454.614	2.780	30	40	JFEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	2247707	JACGZKGGTYOHNT-NXUGVVLJSA-N	459.466	2.866	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1OC	9123165	ONFLQJIUMXCQPL-AYWGPLOBSA-N	466.534	2.766	30	40	JFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4F)n(C[C@@H]4CCCO4)c3nc12	9222915	PMFBTPTWOARKDX-VKHFSYIUSA-N	457.465	2.889	30	40	JFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC	18199103	RVTOMYCGSNEMRS-YCRPNKLZSA-N	461.478	2.991	30	40	JFEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)nc(-c2ccccc2)c2c1CCC2	20624921	DJXNXXLZEVOPMH-UHFFFAOYSA-N	455.518	2.667	30	40	JFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	33734416	CNDJODCFGSDQDQ-CCMJGWDWSA-N	473.522	2.976	30	40	JFEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@H](O)CN3c2ccc(OCC)cc2)n(C)c1=O	97949415	KZJIKMWRKFMQIV-GOSISDBHSA-N	455.559	2.778	30	40	JFEB	
COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C(C)=N/CCN2CCNCC2)cc1	102647612	JDETYRYITMFEQQ-YZSQISJMSA-N	464.526	2.876	30	40	JFEB	
COc1nc(N/N=C/c2ccc(-c3cc([N+](=O)[O-])c(C)cc3C)o2)nc(N2CCOCC2)n1	408718560	YLTZUKZMJCHNLG-WSDLNYQXSA-N	453.459	2.948	30	40	JFEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cnn1-c1ccccc1	6499226	LCCSSRNYEMGSKZ-JOCHJYFZSA-N	462.506	2.684	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc1OC	9043981	JVQKNRISYORPTJ-JOCHJYFZSA-N	464.522	2.800	30	40	JFEB	
CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc(C3CC3)nc21	9724005	UXOOEKFEPDKBST-UHFFFAOYSA-N	478.578	2.908	30	40	JFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20267235	RYBCFESRYOCHLU-JOCHJYFZSA-N	470.522	2.906	30	40	JFEB	
Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310802	XNRWXAYMQDMTDO-JLBSRVSVSA-N	467.613	2.820	30	40	JFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312784	WPCRVHKMWPJINL-NZBXZTISSA-N	476.576	2.557	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	102487796	WWOXSQCFGPLBSZ-ZHHPLPSFSA-N	465.550	2.515	30	40	JFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)S1	409080903	OJWUYCQHDKYGTQ-ATVHPVEESA-N	477.535	2.985	30	40	JFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	5067702	YNSVEGFKKUBLIH-NWKGEQBZSA-N	461.543	2.619	30	40	JFEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N(CCC#N)c1ccccc1	9594764	XPWNRGCZNLBWPY-BLGFXRMMSA-N	490.969	2.708	30	40	JFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCc1ccc2c(c1)OCO2	12421142	QJTGYOHZDNNYCS-UHFFFAOYSA-N	468.491	2.575	30	40	JFEB	
N#CC1(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CCCCC1	12933687	MBMQXMJOLXQXES-HXUWFJFHSA-N	487.553	2.601	30	40	JFEB	
COc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1S(=O)(=O)N(C)C	32701739	VULITFCTRCATMF-UHFFFAOYSA-N	499.549	2.920	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@]34C(=O)N(C)c3ccccc34)ccc2O1	170598255	CCRFDBPSCOXETI-BBXQPJIDSA-N	474.513	2.898	30	40	JFEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)c1	575421631	JHINQQYXQYKEPG-JWQCQUIFSA-N	495.626	2.705	30	40	JFEB	
COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804419	QDFXXBBKWISFHU-OFBHVFLISA-N	467.474	2.623	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1F	13692272	RGDGEGRVYIEFJF-NRFANRHFSA-N	455.486	2.530	30	40	JFEB	
Cc1c(C#N)c(NC(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)n(Cc2ccco2)c1C	17183258	UEKPIRWJRMNSAC-UHFFFAOYSA-N	473.580	2.994	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	102883329	OLKGNSXLXYZELW-HOGKFDNTSA-N	454.498	2.978	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	102925499	LHXDBSQAKXBFRP-MOBKVPTQSA-N	454.498	2.897	30	40	JFEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409361261	QZDAIGKPMICOMV-JTQLQIEISA-N	491.254	2.595	30	40	JFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)c2C#N)C1	9128160	OTCOMHUVTMMZPS-NPMABZOXSA-N	450.520	2.913	30	40	JFEB	
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1	23109627	VJJCUYITTABXSK-HEHNFIMWSA-N	482.587	2.956	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1OC	32502889	MXRRYTXLADCBKS-PTOKGBLOSA-N	464.540	2.687	30	40	JFEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102170175	PHDAWRSRBHRFOO-ZHHPLPSFSA-N	465.550	2.870	30	40	JFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	102883989	YIQUXCCUHNDEHY-ZHHPLPSFSA-N	466.534	2.935	30	40	JFEB	
COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCOCC3)SC2=S)cc1	9461792	OXCOKSHOADVWSH-NDENLUEZSA-N	496.614	2.812	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1	9613675	YKMSXBIEJOWJSM-UHFFFAOYSA-N	461.547	2.768	30	40	JFEB	
C[C@H](/N=C(\O)c1ccccc1)C(=O)OC/C(O)=N/c1cccc(S(=O)(=O)N2CCCC2)c1	9820728	MFKUJEIEYRRMRK-INIZCTEOSA-N	459.524	2.996	30	40	JFEB	
COc1cc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1OC(F)F	95950364	ZWJJDHQNKCQNHW-CIQFFKNSSA-N	497.523	2.634	30	40	JFEB	
C/C=C(\C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]12	169643474	YYDGJPCYIUPVBW-JFNHERELSA-N	452.544	2.702	30	40	JFEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	408800085	KHBDVSYYRIKIID-MHWRWJLKSA-N	468.849	2.814	30	40	JFEB	
COc1cc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)ccc1OCC(=O)O	408991844	RFOORWXJWSBRAK-IUXPMGMMSA-N	459.436	2.967	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)cc1	4761952	QGRSDRKOBWOVQF-ZKYUUJBMSA-N	457.523	2.973	30	40	JFEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1	13117379	AYVXGJWLJKUNRN-UHFFFAOYSA-N	485.541	2.852	30	40	JFEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1[C@@H]1COc2ccccc2O1	13120944	OQNFQOYFMUQTQE-SFHVURJKSA-N	464.507	2.877	30	40	JFEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313605	FWKQGMGDCVBOKZ-HOGKFDNTSA-N	452.507	2.907	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1O	408918525	LPNCQZUTYWNPOD-CVPVQDPWSA-N	478.286	2.783	30	40	JFEB	
CCOc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OCC(=O)N1CCOCC1	409215104	ZUQHKTPSIWQZHH-VULFUBBASA-N	468.579	2.995	30	40	JFEB	
N#CC(=O)C(=NNc1c(Br)cc(Br)cc1Br)C(=O)C#N	1554503405	HTJVHIRIRFEHIV-UHFFFAOYSA-N	462.883	2.927	30	40	JFEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)NCCCC(=O)O)ccc2C1=O	8790168	VULXBQOAUBKOKV-FBHDLOMBSA-N	471.462	2.688	30	40	JFEB	biogenic
C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2cc(Cl)ccc2c1=O	8849256	AXHPCENSSSNEOU-UHFFFAOYSA-N	472.954	2.906	30	40	JFEB	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20188603	NLAINTNZPYJCEK-QFIPXVFZSA-N	470.497	2.841	30	40	JFEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	33497990	ASNZYIRQQUDECU-IXJMWADBSA-N	467.912	2.504	30	40	JFEB	
CCCCCCCCn1c(=O)c2c(nc3n(-c4ccc(C(N)=O)cc4)c(C)cn23)n(C)c1=O	101464209	OTDCWZKFKFAXHU-UHFFFAOYSA-N	450.543	2.906	30	40	JFEB	
C=CCn1c(=O)/c(=C\c2ccc(Br)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	103834906	LVMZVYNIQLYZBW-NXNKHYCMSA-N	482.407	2.728	30	40	JFEB	
COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408527922	AIMSEVLXCQTCPO-HNNXBMFYSA-N	463.231	2.901	30	40	JFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2704351	ISQSNBWANFWCAH-FQWPPLDYSA-N	476.554	2.982	30	40	JFEB	
Cc1ccc2nc([C@@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c(=O)c2c1	13115356	LWAPDGPCMWLMPU-IBGZPJMESA-N	450.520	2.896	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1OC	101300225	ADIVBDHCOBZHBD-OWGFFVCZSA-N	489.619	2.614	30	40	JFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	102931515	ZENVHSCHFVEFNO-ZHHPLPSFSA-N	466.534	2.848	30	40	JFEB	
COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1	409017995	GXKKGNSGMFWSKE-XSFVSMFZSA-N	453.520	2.824	30	40	JFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	9891559	YRKYAVJJHFCBBZ-UHFFFAOYSA-N	472.445	2.920	30	40	JFEB	
C[C@H](Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O	409358999	LZTYVLAXUUCPFQ-VIFPVBQESA-N	477.227	2.507	30	40	JFEB	
N#CCSc1nnc([C@@H](O)[C@H](O)c2nnc(SCC#N)n2-c2ccccc2)n1-c1ccccc1	2171879	JUCWATUTNHPDTE-ROUUACIJSA-N	490.574	2.846	30	40	JFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	8837702	HHAZKUMTEMQZCW-FQEVSTJZSA-N	463.494	2.999	30	40	JFEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c1	13097369	MMPCDMXNDCJSDJ-UHFFFAOYSA-N	462.300	2.879	30	40	JFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	20080163	HZWYNVDHFXQIQC-GOSISDBHSA-N	455.379	2.946	30	40	JFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102504570	IDLCZXXLGJWCKL-LFVOPCPISA-N	486.550	2.812	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102706354	KCQVCQUDAVLPPT-MRJHHRETSA-N	470.522	2.704	30	40	JFEB	
CCOC(=O)COc1c(I)cc(/C=N/n2c(C)nnc2S)cc1OCC	408853472	UECYPNNLOVNVOW-QGMBQPNBSA-N	490.323	2.703	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)OC	409403305	IBDWUBMRWSGKEA-DSIZOQBWSA-N	477.311	2.541	30	40	JFEB	
C=CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(=O)C[C@](O)(c3ccccc3)[C@@H]2C(=O)OC)cc1OC	5541923	FKUGPXAADQCKAD-KSZLKVKMSA-N	468.502	2.783	30	40	JFEB	
CN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccccc1	9983668	QJTWTJNLJYAZCA-UHFFFAOYSA-N	454.596	2.597	30	40	JFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@H]1c1ccc(F)cc1	16742206	XBJXMQAMVFFFPS-OAQYLSRUSA-N	489.569	2.606	30	40	JFEB	
N#CC(C#N)=c1s/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	33620338	YQJDDMRSILSUSN-HYARGMPZSA-N	457.515	2.824	30	40	JFEB	
CCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1	59365247	AUJGOYRBHHVQCE-MSXFZWOLSA-N	452.902	2.970	30	40	JFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102700274	LVIPXULZHCFADK-MOBKVPTQSA-N	454.498	2.978	30	40	JFEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccnc1	9186612	GKXZDZSDEMZKCS-OBVHCKHUSA-N	468.554	2.967	30	40	JFEB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc(F)c1	12576880	GREPOYMLUBQNKS-JOCHJYFZSA-N	481.553	2.737	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1OC	32505612	XTCNPCPRPGULIJ-WGICHRRSSA-N	482.530	2.826	30	40	JFEB	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2CSc2ccccn2)cc1	96298558	GPVLYEHOPJAWEJ-QQTULTPQSA-N	466.548	2.692	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101287035	VMSJRNWINJJRBI-ZHHPLPSFSA-N	493.516	2.914	30	40	JFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	102530477	HLJPAGOWTOTPRA-ZHHPLPSFSA-N	482.533	2.848	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	8987959	APEMUQOQONXZRT-HXUWFJFHSA-N	484.509	2.856	30	40	JFEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	9274096	NGYZMCHOKHNGMD-RGHHBTPQSA-N	464.350	2.693	30	40	JFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(OC)c2)cc1	9344737	TWQWMLUDVGJREM-ODKNCQNMSA-N	462.549	2.628	30	40	JFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)c(OCC)c2)cc1	9424181	OSGCMSVVIYSWNU-QFIPXVFZSA-N	471.506	2.777	30	40	JFEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12937923	XTHONMCEIGUUGI-MRXNPFEDSA-N	484.534	2.507	30	40	JFEB	
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCOCC4)o3)SC2=S)cc1OC	27022832	POHSGVDSGIYBON-LDADJPATSA-N	486.575	2.844	30	40	JFEB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1	32830687	VFBMZFUQYDCWBC-QFIPXVFZSA-N	463.563	2.598	30	40	JFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(OCC)c3)C2=O)cc(OC)c1OCC(=O)O	408846891	KMCWZBWOCFURMS-YBFXNURJSA-N	480.473	2.952	30	40	JFEB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nc(C)cc(C)c2C#N)c(=O)[nH]c1=O	10267106	JUOMASGNOFIANX-UHFFFAOYSA-N	458.588	2.584	30	40	JFEB	
O=[N+]([O-])c1cc(Br)cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	15223443	HQDRKIIKTSMTBK-JAIQZWGSSA-N	477.323	2.894	30	40	JFEB	
CCOc1cc(C#N)ccc1OCC(=O)N[C@@H](c1cc(OC)cc(OC)c1)c1nccn1C	24024269	GOKNCWXPADNNFS-QHCPKHFHSA-N	450.495	2.992	30	40	JFEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cccc(Cl)c21	95474784	QHRIKZXMXKKIAW-QFIPXVFZSA-N	458.869	2.758	30	40	JFEB	
CCCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	95551164	UDWUIJMDHYWFKE-UHFFFAOYSA-N	466.630	2.722	30	40	JFEB	
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]3C[C@@H]4OC5(CCCC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]12F	96030753	FLDUYPKFSAAGBK-MJWNJOSGSA-N	460.542	2.953	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC	250393339	FSELSQGTYBODSR-PVKXGVBLSA-N	464.609	2.532	30	40	JFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O	409141096	HKLXLGNKEOMEIO-UHFFFAOYSA-N	466.357	2.770	30	40	JFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(=O)NC3CCCC3)cc2C1=O	8824926	PAEDVFYFPTVBPS-UHFFFAOYSA-N	475.501	2.937	30	40	JFEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	15837046	MGDUIWMFACWUAS-BVZFJXPGSA-N	491.588	2.987	30	40	JFEB	
C=CCn1c(S)nc2cc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)ccc2c1=O	18078081	ASKYYQHHCAKPSH-UHFFFAOYSA-N	451.508	2.742	30	40	JFEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)CCCC(=O)O)c2)c(OC)c1	22572206	MDGMUKWBZWVFNB-UCQKPKSFSA-N	463.512	2.600	30	40	JFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101300221	FGGDHHWEZWUSLZ-GOQWEPIVSA-N	459.593	2.605	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC	102714334	OCXMIXIUTPMHSZ-JITNXMJGSA-N	464.540	2.754	30	40	JFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	102896436	RWYZCLZZTCFHLS-HOGKFDNTSA-N	452.507	2.927	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1Cl	102927200	ZBVQSOUORJJIFH-MRJHHRETSA-N	471.941	2.888	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O	409353246	ZJCQDPYMNPJFPF-SNVBAGLBSA-N	462.256	2.607	30	40	JFEB	
C=C(C)Cn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)c(C)n23)n(C)c1=O	9293015	PZQDQCBNYQWMDW-UHFFFAOYSA-N	451.527	2.602	30	40	JFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20309467	BBZGZRVNVFDFNV-QHCPKHFHSA-N	482.533	2.710	30	40	JFEB	
N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	23438542	FIJAWCSUPINNAT-UHFFFAOYSA-N	462.575	2.724	30	40	JFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	35898389	VUOUQQZXLUERCC-XWRIVVANSA-N	457.523	2.888	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1OC	101309828	FSELSQGTYBODSR-BUPAAUDLSA-N	464.609	2.532	30	40	JFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1	409342669	GNUWVTQWYBLGGA-UHFFFAOYSA-N	489.444	2.919	30	40	JFEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O	409348987	QHMDINGPFIMSCF-JTQLQIEISA-N	462.256	2.607	30	40	JFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409358817	LKCCSXSYCJEPQS-UHFFFAOYSA-N	465.535	2.912	30	40	JFEB	
C=CCSc1nc(N)c(C(c2ccc([N+](=O)[O-])cc2)c2c(N)nc(SCC=C)[nH]c2=O)c(=O)[nH]1	8426370	PXDZHJSLXJVKDX-UHFFFAOYSA-N	499.578	2.662	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222220	IMPHMPXTJXTNFA-XAYXJRQQSA-N	457.490	2.616	30	40	JFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN(C)C	18209674	ZVDRATKXERBKKE-JOCHJYFZSA-N	452.507	2.996	30	40	JFEB	
CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	101487031	IIGNRGIDQZSRJU-UHFFFAOYSA-N	496.329	2.679	30	40	JFEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	102880994	KQDQDXRVGYGMCI-VAGBDARLSA-N	478.545	2.860	30	40	JFEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccc(I)c(C)c3)c2=O)cc1	104980640	IXRZYFKLEWPURY-UFFVCSGVSA-N	477.258	2.904	30	40	JFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	2489147	XBRSHNLFKBXJIU-MHZLTWQESA-N	493.535	2.647	30	40	JFEB	
CCOCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9281171	XYQAOLSWURMGJD-XAYXJRQQSA-N	486.488	2.905	30	40	JFEB	
COCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	9327975	ZPEGZSWHOIKRDU-SZXQPVLSSA-N	472.461	2.515	30	40	JFEB	
COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NC3(C#N)CCCC3)cc2)c1	10787792	WJBNLLIHJJZHCL-UHFFFAOYSA-N	451.479	2.822	30	40	JFEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2)S1(=O)=O	224586409	GKRKYHAOSDDNPR-UHFFFAOYSA-N	458.536	2.966	30	40	JFEB	
CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	4761721	GJHONMYJTILUHR-JBYOLUDKSA-N	457.523	2.888	30	40	JFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	9271468	XPIMJSXZQPAZBZ-FQEVSTJZSA-N	484.509	2.856	30	40	JFEB	
C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc21	11650810	DMEWHNYLGACVNZ-UHFFFAOYSA-N	461.547	2.688	30	40	JFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	101287543	SBKJWHBHHUDOIC-ZHHPLPSFSA-N	464.518	2.711	30	40	JFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O	409349546	UFMJPGSCPDTQCU-NSHDSACASA-N	476.283	2.997	30	40	JFEB	
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1)c1ccccc1	6148134	HKVZZLLBPLHTEG-XJYAAVBJSA-N	452.539	2.674	30	40	JFEB	
COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccccc4C#N)c(C)n3n2)cc1	8860318	ZRFOVHBQBUQURM-UHFFFAOYSA-N	460.519	2.944	30	40	JFEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N\Nc1ccc(S(=O)(=O)N3CCCC3)cc1[N+](=O)[O-])C(O)=N2	9661886	JWUWDLSVYIWVIQ-UHFFFAOYSA-N	460.428	2.705	30	40	JFEB	
Cc1csc(CC(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)n1	12693215	OCAVTADFNHEBFS-UHFFFAOYSA-N	457.625	2.979	30	40	JFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1	12800520	CIPNFELPYOUTSW-UHFFFAOYSA-N	498.786	2.886	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	16741090	RMCGGLUITZPNTN-CQIAGOGUSA-N	450.460	2.562	30	40	JFEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639189	QXCHDKYZDPQJSF-QDVZPWOHSA-N	477.967	2.605	30	40	JFEB	
O=C1COC(O)=C1[C@H](C1=C(O)COC1=O)c1ccccc1N1CCN(Cc2ccccc2)CC1	101370131	RBKREVHWBNOTIF-QFIPXVFZSA-N	462.502	2.830	30	40	JFEB	
COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)cc(OC)c1OC	102411264	HMWCTDHDSYVYRX-VVQFAHMNSA-N	468.535	2.992	30	40	JFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102723821	SWAZWWZPPOGMHM-AYWGPLOBSA-N	496.560	2.775	30	40	JFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	102741304	KHXMVABTPYCJFA-JBCNATCCSA-N	458.461	2.727	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	102857518	IWZBWSXWOJSBIV-COUQNMRISA-N	460.534	2.787	30	40	JFEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253534133	ZPIRFHWAOIDNJC-YAFPLBPWSA-N	486.609	2.636	30	40	JFEB	biogenic
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408729893	KOUUPOAVJPPMOY-WVWKGNOCSA-N	462.531	2.798	30	40	JFEB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O	408729986	MMGDCXXZHHWKTE-FJWZAKCXSA-N	463.559	2.604	30	40	JFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c(OC)c1OC	524730191	ZBMABKSQNRAJEY-MTJSOVHGSA-N	479.489	2.720	30	40	JFEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1	2489217	AYLAUVJKLNQLQP-AREMUKBSSA-N	462.502	2.997	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)o1	9312423	UMGBXXUJYUDGIE-MFNABZLCSA-N	452.507	2.665	30	40	JFEB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O	13109353	VKBKDQKOYOWLTJ-NDEPHWFRSA-N	481.556	2.823	30	40	JFEB	
COc1cc(/C=N/NC(=S)NCCc2ccccc2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	25423332	STPWWLSPQFQNGK-IOEJGFBRSA-N	484.622	2.751	30	40	JFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	102928904	NXEQTSPBFCQYLD-MOBKVPTQSA-N	454.498	2.897	30	40	JFEB	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257617613	XAEUKOBJPRGERY-OSGYNDJYSA-N	486.605	2.514	30	40	JFEB	biogenic,in-vitro
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	408801280	UQNXUQFXAXRXDD-OVCLIPMQSA-N	455.810	2.935	30	40	JFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	8816698	PPTKXSHWMSPOKF-JOCHJYFZSA-N	464.497	2.692	30	40	JFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c1C	9046809	LPCMYLUNQOVQPO-OAQYLSRUSA-N	469.538	2.957	30	40	JFEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9243023	PXAOIHJGJKXLJY-BCJLPTRNSA-N	481.777	2.569	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1	32501569	CIXRFWAJSQJBAU-FDYMNBFWSA-N	462.568	2.717	30	40	JFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1	102924789	SSHLOKARVKFUGR-NXLSWJSLSA-N	496.560	2.856	30	40	JFEB	
CCOc1ccc(NC(=O)/C(=N/N)[C@@H](C(=O)OC)c2nc3ccc(Cl)cc3nc2O)cc1	104297267	NENMRBJMLICCCH-KDDXFAOSSA-N	457.874	2.598	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)cc1	408889916	KXUQGJTVXGUBJB-KGENOOAVSA-N	475.504	2.983	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409316564	LMISLMBZBJQZFQ-UHFFFAOYSA-N	488.298	2.766	30	40	JFEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9355022	UHCQADDXTOPJPP-HXUWFJFHSA-N	462.529	2.855	30	40	JFEB	
CS/C(=N/S(=O)(=O)c1cccs1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	12589954	FJRDYAQYUYSZSP-UHFFFAOYSA-N	496.057	2.942	30	40	JFEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCCC2	13031272	WMUOLMUEGGWZEV-UHFFFAOYSA-N	476.599	2.973	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2OC)cc1	32506923	AANVFWJUOJNCQO-NSUIDEHESA-N	476.576	2.557	30	40	JFEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1ccccc1O	100267673	RHGOFJBYFARAPQ-MXAYSNPKSA-N	452.902	2.677	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cnn1-c1ccccc1	102879571	IJLPQLBSWLAMGL-MOBKVPTQSA-N	478.574	2.996	30	40	JFEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)C=O)O1	139503542	UGULWMUJNRGHHA-VSXGLTOVSA-N	450.478	2.573	30	40	JFEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C(=O)NC1=S	408903161	VAHJJJMKDIJNCD-MDWZMJQESA-N	497.367	2.602	30	40	JFEB	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1	1565556553	VNSYNYLBPPPRII-LBNVMWSVSA-N	466.541	2.920	30	40	JFEB	
Cc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])cc(I)c2O)cc1	5460092	ZNGMDFOWYMOQEW-PXNMLYILSA-N	461.237	2.526	30	40	JFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)c1	8827190	ZUEPZGZTLQSBGO-HSZRJFAPSA-N	490.560	2.870	30	40	JFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1	13550332	IWMRNEKEUBONNS-FQEVSTJZSA-N	453.451	2.506	30	40	JFEB	
C=CCN1CCN([C@H](c2ccc(OC)cc2OC)c2nnnn2Cc2ccc(F)cc2)CC1	22929360	MJCHIFNBMCRVIG-HSZRJFAPSA-N	452.534	2.771	30	40	JFEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192937	OWOFBPNPOURGRM-MHZLTWQESA-N	475.545	2.508	30	40	JFEB	
Cc1ccccc1Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306595	FVDBVJIOMNYWED-WYMPLXKRSA-N	481.354	2.999	30	40	JFEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316799	YUKNWTBUTJQVCX-ZAYWPSNGSA-N	470.878	2.825	30	40	JFEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409296536	IDVULUNKXUFYKS-UHFFFAOYSA-N	499.365	2.841	30	40	JFEB	
CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC	4787028	KYMNZRWWPFSTSK-XDCJIHQESA-N	487.549	2.897	30	40	JFEB	
CCc1cc(SCC(=O)NCCN2C(=O)CSC2=O)n2c(nc3ccccc32)c1C#N	8825516	UQAZWAXPTBRAHT-UHFFFAOYSA-N	453.549	2.825	30	40	JFEB	
COCc1cc(C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(=O)c1C#N	9192220	GNAIJJYSONMPDC-UHFFFAOYSA-N	464.444	2.669	30	40	JFEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1	12597716	OKVGNNNIWBSYKQ-SFHVURJKSA-N	467.555	2.871	30	40	JFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1F	24147246	VQSZSPNZEVXPLK-MHZLTWQESA-N	493.535	2.565	30	40	JFEB	
CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4762902	MUIZYPJIKIZSMN-JBYOLUDKSA-N	457.523	2.888	30	40	JFEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=NS(=O)(=O)c1ccccc1	2032918445	LLNQAVVFXKRRCO-GOSISDBHSA-N	461.565	2.741	30	40	JFEB	
C/N=C1\S[C@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1/N=C/c1ccc(OCC(=O)O)cc1	9493044	WQZLPIZRRHWTIC-DLFFINCXSA-N	482.518	2.645	30	40	JFEB	
COC(=O)[C@H]1C[C@@H](O)CN1C(=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	35361431	RKYPLHATGRPXGA-KDUKNZPCSA-N	488.625	2.818	30	40	JFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1OC	102801383	AMPJAMZLSQGIJI-GHNGSUTGSA-N	462.296	2.880	30	40	JFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	102934706	GPPQKFPVAGYOAJ-OBVHCKHUSA-N	463.494	2.924	30	40	JFEB	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc2ccccc21	9202442	SCWIKURFZCRTPN-UHFFFAOYSA-N	469.592	2.553	30	40	JFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)c(OC)c1	13682857	QCTJWAVMIKVEDY-OAQYLSRUSA-N	458.486	2.991	30	40	JFEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1C	96306597	RSPRYSITVVEBAP-BHGWPJFGSA-N	497.353	2.997	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1OC	101307145	CKSGSGPMIWHVKL-BXCLVCJTSA-N	476.576	2.557	30	40	JFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cnn1-c1ccccc1	102495550	BPTUTJXJZKLVLQ-AYWGPLOBSA-N	476.533	2.918	30	40	JFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccc(F)cc1	102746763	YIDMGHBQMPANFE-NHFXJNLRSA-N	453.470	2.644	30	40	JFEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	627833	AWIYPVHPQAAOKG-MOBKVPTQSA-N	485.565	2.701	30	40	JFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c(OC)c1	4788981	RARLKUHNCJHCGW-LIUKBUMOSA-N	473.522	2.974	30	40	JFEB	
CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O	9206633	CSQMEWYKLCJGFS-UHFFFAOYSA-N	496.541	2.735	30	40	JFEB	
O=C(CSc1nnc(-c2ccccc2)o1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34876798	WKJWBKBXJAMRQP-UHFFFAOYSA-N	457.537	2.938	30	40	JFEB	
N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)NCCCCn3ccnc3)cs2)n1	585293133	CTVQXULZWDFLNF-GOSISDBHSA-N	451.560	2.744	30	40	JFEB	
N#Cc1c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)sc2c1CCC2	3357291	BQINQNDQPXBILT-UHFFFAOYSA-N	481.983	2.800	30	40	JFEB	
COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)N2CCCC2)c1	8919690	YXYYDQSLAFXVDI-DEOSSOPVSA-N	496.633	2.921	30	40	JFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1C	9557506	YSCFOLRZSWDBJF-QUGAMOGWSA-N	462.502	2.892	30	40	JFEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCN4CCOCC4)o3)cc2)C1	12421272	JGVIBNKTMMSLOY-GOSISDBHSA-N	473.599	2.768	30	40	JFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1	13727788	CPOAYTIXCVUITB-OAQYLSRUSA-N	454.527	2.641	30	40	JFEB	
O=C(CSc1nnc2ccccn12)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14359209	LDAYAKSRBGCXSC-UHFFFAOYSA-N	458.569	2.711	30	40	JFEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	22803641	HFPGUYCLZYKYLL-UHFFFAOYSA-N	495.649	2.879	30	40	JFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	101299890	RDHOJVPMNXJAEE-ANUZPMASSA-N	459.593	2.605	30	40	JFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	9044736	XJRAIRDUIGZIOF-COUQNMRISA-N	460.534	2.705	30	40	JFEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9339620	QLRIWIGLCAZKTN-SELCWUDQSA-N	455.379	2.790	30	40	JFEB	
CCOC(=O)[C@@]1(O)CS/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N1Cc1ccccc1	28627907	CTMWEMRJZUWZDI-MYXKAAJQSA-N	466.563	2.973	30	40	JFEB	
CCOCCCn1/c(=N\C(=O)c2cc(OC)ccc2OC)c(C#N)cc2c(=O)n3ccccc3nc21	102793924	ULAOSDQASLKUAE-FAJYDZGRSA-N	487.516	2.706	30	40	JFEB	
Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	59418291	KVNJHCMXMKYPNE-WPWMEQJKSA-N	493.543	2.709	30	40	JFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2CCc2ccccc2)n(C)c1=O	96306640	CTFPFHYZGPIMQK-ZVHZXABRSA-N	481.354	2.885	30	40	JFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102704754	QNRXLALIYWHDRK-ZHHPLPSFSA-N	482.508	2.741	30	40	JFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC	102714337	OCXMIXIUTPMHSZ-FCKOFNPBSA-N	464.540	2.754	30	40	JFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409334389	LELKKNGLFJXMMF-UHFFFAOYSA-N	488.298	2.766	30	40	JFEB	
O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C\c1ccc(I)o1	12436853	XHQJHLXGSYRNDB-FLIBITNWSA-N	460.274	2.833	30	40	JFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CC2)cc1	36450950	NKDVHGDZPQVMKN-SANMLTNESA-N	488.613	2.965	30	40	JFEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	43730820	YKNTWFKEWKURSK-NLSFWIRASA-N	468.579	2.907	30	40	JFEB	
N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	3239472	JIOIHUOULVCBLZ-UHFFFAOYSA-N	455.536	2.847	30	40	JFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8837290	KBMVGNFMAXYZBO-HOGKFDNTSA-N	470.522	2.749	30	40	JFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1	9307201	SEZKCOFGSMJJHB-NRFANRHFSA-N	472.563	2.860	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	9411184	KLGMMDCHULSORK-OAQYLSRUSA-N	480.498	2.831	30	40	JFEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	16735142	XFKCRSJLXCXBQI-OPAMFIHVSA-N	467.474	2.929	30	40	JFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)c1	32210970	NQKACIDVIMKBFY-QGZVFWFLSA-N	468.604	2.727	30	40	JFEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	101315800	JXCXJOFOHCPCSX-IEFMBFDVSA-N	451.353	2.850	30	40	JFEB	
CC[C@@H](CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	118929565	ASLHXRONSASUAK-SCJGYVECSA-N	475.626	2.541	30	40	JFEB	
COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccccc1C#N	408918211	HQZTZLLXYZKDJP-VIZOYTHASA-N	475.242	2.931	30	40	JFEB	
O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1O	408974938	GFGUNHDUIIFOJD-WSDLNYQXSA-N	470.877	2.587	30	40	JFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@@H](C)C(=O)O	409408028	WNSQQLHOPUUUEX-KMNSEVKQSA-N	477.311	2.841	30	40	JFEB