smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	9311089	OVDAHYASIHRGHV-GZTJUZNOSA-N	472.881	3.347	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4ccccn4)c4ccccc34)[C@H]21	888090712	PEEAZRSUOSCCIX-SANMLTNESA-N	451.530	3.500	10	50	JGCA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O	6214600	ZOPNIMZYHSBZJB-MRXNPFEDSA-N	463.405	3.499	10	50	JGCA	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(I)c1O	15837446	HMMSPNWJNCLYJB-XFFZJAGNSA-N	496.232	3.201	10	50	JGCA	
Cc1cc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)O)c4ccccc34)C2=O)ccc1Br	2269006	NPQKLNZXFAOXCB-CXUHLZMHSA-N	482.290	3.463	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S	2986609	SDBDVUZYLMJXIL-SDXDJHTJSA-N	466.588	3.197	10	50	JGCA	
CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3CC)C2=O)ccc1O[C@@H](C)C(=O)O	12363640	JSXMJFPMOCAMOT-VMOJBDSFSA-N	468.531	3.331	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1c(C)cccc1C	2978009	ZENFNLVULORGCQ-UHFFFAOYSA-N	460.939	3.338	10	50	JGCA	
CC[C@]1(C2CCN(Cc3ccc(OC)cc3O)CC2)NC(=O)N(CCc2scnc2C)C1=O	12183260	BNUSKFDNWVLSBB-XMMPIXPASA-N	472.611	3.321	10	50	JGCA	
CN1CCC(N(C)Cc2cc(I)cc(I)c2O)CC1	16662865	IAJFTEUXEMKNJL-UHFFFAOYSA-N	486.135	3.127	10	50	JGCA	in-vitro
CCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2C)c2ccccc21	9066184	IRRSMWWLUKUFJJ-KAMYIIQDSA-N	457.271	3.445	10	50	JGCA	
O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	13178533	GSPXMLJLYNSVEW-CYBMUJFWSA-N	473.279	3.175	10	50	JGCA	
O=C(NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccccc1Br	1210326	BVCKOCVNWRECTD-ZSOIEALJSA-N	451.323	3.407	10	50	JGCA	
COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CC3)c1c(O)c(O)cc2c(C)c(C)c(=O)oc12	1857526805	ZCYYWGFILHXOSA-QGZVFWFLSA-N	461.470	3.387	10	50	JGCA	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=S)N=C2O)c2ccccc21	2994355	YGBWOKNCXKBWGZ-XDHOZWIPSA-N	480.521	3.215	10	50	JGCA	
C[C@H](Oc1ccc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)cc3)C2=O)cc1)C(=O)O	15821347	AXPXVTXZVICJFY-YAFRSCOQSA-N	459.252	3.172	10	50	JGCA	
Cc1nn(C)c(C)c1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1772500637	JCEVXWMKWYPJKX-HHHXNRCGSA-N	482.588	3.455	10	50	JGCA	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1	1154585	DFXFEPGFDTZVKJ-QGOAFFKASA-N	472.364	3.117	10	50	JGCA	
Cc1noc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1	1772501140	REEBDDNUOKASPG-RUZDIDTESA-N	470.533	3.186	10	50	JGCA	
CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3cn(CC(=O)NCCOC)c4ccccc34)C2=O)cc1	2993308	QTVRWXXJMIOFTC-KGENOOAVSA-N	490.516	3.309	10	50	JGCA	
CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)CC1	8714020	ABZQLYXZYWQTLP-SDXDJHTJSA-N	461.609	3.277	10	50	JGCA	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]23)c1O	169697106	UGPXXSSUZPEWDL-LWIATZKVSA-N	452.507	3.029	10	50	JGCA	
COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1	6023463	XLTZZQLGXAKRIF-KRWDZBQOSA-N	475.441	3.368	10	50	JGCA	
CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1	4058135	UBQBAURJAMTQHI-MRXNPFEDSA-N	469.032	3.138	10	50	JGCA	
O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1)Nc1ccccc1	409255333	HHYIBBMMWAMSAH-STZFKDTASA-N	457.442	3.076	10	50	JGCA	
COc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCCC1	10113225	ALMDKHNQJXKSEC-UHFFFAOYSA-N	457.596	3.400	10	50	JGCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1	2993830	UBQXFZLXRFZKJH-UHFFFAOYSA-N	460.939	3.419	10	50	JGCA	
COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	100440355	WCPFLZCOOBMPCS-FSSWDIPSSA-N	453.450	3.390	10	50	JGCA	
CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3O)N[C@](CC(C)C)(C(=O)O)[C@@H]2C1=O	230012578	GSEQTUNUCZMITJ-IAGYGMIVSA-N	467.360	3.070	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1C(=O)O	1767764	OQAWIZPSBYEYCV-YVLHZVERSA-N	456.501	3.344	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	2533312	VBCSQZXFUHKFEY-YDAJUHKJSA-N	472.636	3.333	10	50	JGCA	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1	8829826	QALIHEAITYRYDK-AQTBWJFISA-N	476.441	3.146	10	50	JGCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	169691728	ASYGGFDZBATJRP-ZQAYVECASA-N	487.350	3.474	10	50	JGCA	
Cc1cc(C)cc(OCC(=O)N2CCN(C(=O)[C@]3(N=[N+]=[N-])CCN(C(=O)OC(C)(C)C)C3)CC2)c1	1875299031	WIHWQKXHIVJDHX-DEOSSOPVSA-N	486.573	3.043	10	50	JGCA	
Cc1nccn1CCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1772500916	OAOZNHKZCVFTAH-AREMUKBSSA-N	468.561	3.110	10	50	JGCA	
COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414109	ODNUUWSYECSQLU-LJQANCHMSA-N	483.517	3.228	10	50	JGCA	
COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c(O)c1	15067889	DLGPYZMYGRASEP-FQEVSTJZSA-N	455.584	3.491	10	50	JGCA	
COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3nccs3)C2=O)cc(OC)c1OC	15746321	OYYFUWZBNNCLJK-JYRVWZFOSA-N	451.551	3.009	10	50	JGCA	
CC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	2695359	UJSLRYHNNSESQT-MRCUWXFGSA-N	465.600	3.372	10	50	JGCA	
COc1ccc(N2CCN(C(=O)[C@H]3CC(=O)c4sc(NC(=O)c5ccco5)nc4C3)CC2)cc1	12190362	AZYJWWBKMSHXMW-OAHLLOKOSA-N	480.546	3.091	10	50	JGCA	
O=C1/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	2671563	QSLQJNQOONXVBD-XOAFGZPJSA-N	456.593	3.065	10	50	JGCA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S	32671006	KRRDYKOYWSAPST-BMRADRMJSA-N	458.609	3.313	10	50	JGCA	
Cc1cc(C)n(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1	1772501477	VZISBTDYKLWQMD-HHHXNRCGSA-N	482.588	3.418	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	100334307	GJBKHERUHLYHAT-PCCBWWKXSA-N	468.421	3.290	10	50	JGCA	
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1O	20109677	FDINCZJIYWRVCV-UHFFFAOYSA-N	476.577	3.033	10	50	JGCA	biogenic
CC[C@]12C=CCN3CC[C@]4(c5cc(Cc6cc7c(cc6OC)N(C)[C@H]6[C@@]78CCN7CC=C[C@](CC)([C@H]78)[C@@H](OC(C)=O)[C@@]6(O)C(=O)OC)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32	239073254	GTYHMLPTHUKXMG-DVSQQZCLSA-N	925.089	3.187	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NC[C@@H]3CCCO3)nc12	8779041	FUIIZXQGBHLAHF-HAKPAVFJSA-N	458.609	3.451	10	50	JGCA	
COC(=O)C[C@H](c1ccccc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253408756	LATQHMWJJOSSSR-HSZRJFAPSA-N	478.545	3.371	10	50	JGCA	
CCC[C@]1(C2CCN(Cc3cccc(OC)c3O)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O	14963455	YEDXYULTFMLHHE-QFQXNSOFSA-N	472.630	3.188	10	50	JGCA	
COC(=O)C[C@H](c1ccsc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253414940	ZDBIWLDHTXEKOO-OAQYLSRUSA-N	484.574	3.433	10	50	JGCA	
COc1ccc(O)c(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1	12282323	TZSNTQDIIMGVQU-IBGZPJMESA-N	453.543	3.161	10	50	JGCA	
O=C(C[C@H](C1=Cc2ccccc2OC1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217768278	KHIIZBPXZZRQQA-HXUWFJFHSA-N	499.523	3.120	10	50	JGCA	biogenic
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)Nc1ccccc1	2324068	ZXZXIEMSMKHZHH-MODMUFLJSA-N	479.583	3.422	10	50	JGCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)cc1	9260061	JMYCAFSTHBQMFW-YBEGLDIGSA-N	473.279	3.141	10	50	JGCA	
O=C(c1ccccc1)c1coc2ccc(O)c(CN3CCCN(S(=O)(=O)N4CCCC4)CC3)c12	252505164	VQEXUNQTYGZWMT-UHFFFAOYSA-N	483.590	3.218	10	50	JGCA	
CC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21	252054536	CPIOMSQHTINNCB-IFOBJOEFSA-N	460.486	3.238	10	50	JGCA	
Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3ccc(O)c(O)c3)CCN(Cc3ccccc3)CC2)o1	1776111388	SKZPLJBJUNTFHW-UHFFFAOYSA-N	492.572	3.348	10	50	JGCA	
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	239229134	USZYSDMBJDPRIF-SMLXEPAGSA-N	811.878	3.158	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCn4cccn4)c4ccccc34)[C@@H]21	1775971204	GRJQYJGFSHZMLT-AREMUKBSSA-N	468.561	3.191	10	50	JGCA	
O=C1[C@@H]2[C@H](c3ccccc3O)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C(=O)N1c1ccccc1	245328708	WQBAYKGKHMVHQK-TVQWTUMOSA-N	481.508	3.390	10	50	JGCA	
COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	2302585	BDQAXHPBUDYVKU-AQTBWJFISA-N	466.588	3.463	10	50	JGCA	
COc1ccc(-n2nnnc2C(=Cc2ccc(N(C)C)cc2)c2nnnn2-c2ccc(OC)cc2)cc1	15746340	GBYDAMAMNYHGNN-UHFFFAOYSA-N	495.547	3.310	10	50	JGCA	
CC(C)(C)N(CCO)C(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S	1217605	KZLXJWHKKKGGPY-UVTDQMKNSA-N	457.415	3.270	10	50	JGCA	
CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C(=O)NC2=S)cc1	2878712	ZIPXLJPGNHOLEQ-RIYZIHGNSA-N	477.336	3.393	10	50	JGCA	
CCOCCCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	12311282	HRTNUQQPVLQELX-APVMCDBPSA-N	488.635	3.222	10	50	JGCA	
O=C(NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2)C1CCCCC1	14985984	MAEQPZWPIRUTCE-UHFFFAOYSA-N	450.631	3.176	10	50	JGCA	
O=C1/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	8779038	OFWHLUBQVWPLIV-RQNDZEIBSA-N	468.560	3.280	10	50	JGCA	
CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc3c(c1)CCCN3C)CC2	12129395	PIDCLYZRCTYZDF-DEOSSOPVSA-N	462.598	3.439	10	50	JGCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1O	15836360	PBYCHUJIHHCBGX-RIYZIHGNSA-N	489.278	3.006	10	50	JGCA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1OC	239164980	NGRYVPMDRVOYNT-ZRBLBEILSA-N	483.476	3.399	10	50	JGCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2ccccc2F)C(=O)c2ccccc2C1=O	101136814	NNYTZILOBOTYDW-HBMCJLEFSA-N	486.411	3.429	10	50	JGCA	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O	169697371	BUGSYAXXPKZOBC-RAZUEPIFSA-N	472.925	3.374	10	50	JGCA	
Cc1nnc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)s1	1766985	FDMVHCMSMLEZDG-WDZFZDKYSA-N	455.384	3.449	10	50	JGCA	
COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(C(=O)OC)=C1C	2815775	GIMBAEHEKQDXKF-ZHZULCJRSA-N	452.507	3.200	10	50	JGCA	
COc1cccc(O)c1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1	12613241	YGLLZJXKNPETME-UHFFFAOYSA-N	450.495	3.415	10	50	JGCA	
CN(C)c1ccc(CNCCCN2CCN(CCCNCc3ccc(N(C)C)cc3)CC2)cc1	1875363413	QKMZCGHNRWCDGQ-UHFFFAOYSA-N	466.718	3.096	10	50	JGCA	
C[C@H]1[C@H]2CCCN2CCN1Cc1cc(I)cc(I)c1O	23471828	DLZHTPPATMZKII-IINYFYTJSA-N	498.146	3.270	10	50	JGCA	
CCOc1cccc(N2C(=O)C(=Cc3ccc(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)c1	2049422718	TXTNHXMZWIPLMI-UHFFFAOYSA-N	460.895	3.033	10	50	JGCA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1	13809977	OAVYFGRRJDNNBG-ZCXUNETKSA-N	474.585	3.001	10	50	JGCA	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1/N=N/c1ccc(S(N)(=O)=O)cc1	100506046	MWENYTVKNHPHHR-DUPNKOKHSA-N	485.507	3.241	10	50	JGCA	
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)cc1OC	2980237	AXKPTYHLGPHOPG-GDNBJRDFSA-N	464.594	3.484	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3CCN(C)CC3)nc12	1182421	HOVQWWWEIFPSIZ-CYVLTUHYSA-N	483.663	3.289	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	101484079	GJYYRYPGPPBBPP-PWRODBHTSA-N	486.411	3.429	10	50	JGCA	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1	2327409	DASAVZNDDQRGGK-PDGQHHTCSA-N	471.652	3.002	10	50	JGCA	
COc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)c1O	299770401	SXTZQEMYCNARLA-NRFANRHFSA-N	455.624	3.409	10	50	JGCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc(Cl)c1O	678663	JMQMIYVZXJAJKU-QPEQYQDCSA-N	489.859	3.440	10	50	JGCA	
Cc1ccc(N2C(=O)/C(=C/Nc3ccc(N4CCOCC4)cc3)C(=O)NC2=S)cc1Cl	8450520	RMWSSONFACSIDM-QGOAFFKASA-N	456.955	3.229	10	50	JGCA	
O=C1/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1F	2674151	MXLNZSGUWRMKPL-ORIGZDJFSA-N	488.587	3.131	10	50	JGCA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NCCCN1CCOCC1	19911117	ZBNMVKMVYUMSFC-FBMGVBCBSA-N	467.682	3.348	10	50	JGCA	
COc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(Br)c1O	22298902	UGBTVECEZMILAV-AUWJEWJLSA-N	467.297	3.216	10	50	JGCA	
CC[C@@H](C)[C@H](NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21)C(=O)O	1775971324	IMVWAJXNWCDNLY-OYMMJLNRSA-N	474.561	3.404	10	50	JGCA	
Cc1cc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Br	6768512	FRXNDEDUALOUHP-XGICHPGQSA-N	474.223	3.061	10	50	JGCA	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1	1162976	JVRMZNBFWYFGKU-QGOAFFKASA-N	487.379	3.029	10	50	JGCA	
CC(=O)N1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21	2682697	OVIBMPSBOYHXAT-ZZEZOPTASA-N	490.566	3.154	10	50	JGCA	
COc1ccc(O)c(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccs3)CC2)c1	299772458	YMNVJXMACBLKJV-JOCHJYFZSA-N	455.624	3.409	10	50	JGCA	
Cc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)ccc1O	254868307	CZHGAMWGHXFLPX-UHFFFAOYSA-N	453.454	3.050	10	50	JGCA	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1	1157910	MXCYWVNTROHEHV-UHFFFAOYSA-N	478.014	3.098	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc2c(c1)OCO2	1172821	RCFDVWOIBCWXLA-LSCVHKIXSA-N	456.501	3.374	10	50	JGCA	
CCOC(=O)COc1c(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)cccc1OC	16214012	KTLIFQYDVJYYTA-CCPUYDQRSA-N	470.532	3.366	10	50	JGCA	
CCN1CCN(c2ccc(CNC(=O)N(C)Cc3ccccc3N3CCOCC3)cc2F)CC1	1875252289	MOCFFOPSCLJSHL-UHFFFAOYSA-N	469.605	3.146	10	50	JGCA	
CC(C)OC(=O)c1cc(Br)ccc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1	1088459	SRUAPOYEXUQGSA-UHFFFAOYSA-N	463.309	3.189	10	50	JGCA	
CCOc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)c(OCC)c3)C2=O)c1	9259629	TZCZYEMKILXHCU-DZBQEORWSA-N	468.462	3.002	10	50	JGCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)cc1	13800866	GWDSNCOUNVOCNG-HNENSFHCSA-N	453.545	3.272	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O	14010742	JUQBIMCKNILWKA-WUXMJOGZSA-N	451.660	3.483	10	50	JGCA	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)CC1	22276473	LSNLOQOVOINKGS-XICJKMHVSA-N	459.593	3.135	10	50	JGCA	
O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1	1218135	QBCFTLHTEMRKJK-QINSGFPZSA-N	455.399	3.289	10	50	JGCA	
CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1	1775965054	SMKOTGQTXIVCHL-YFNKSVMNSA-N	456.608	3.471	10	50	JGCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1	2944547	LFEQFZALMRORAT-GZTJUZNOSA-N	487.306	3.366	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	9805888	PAJHMCCDMUZTEB-UHFFFAOYSA-N	497.592	3.374	10	50	JGCA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)o1	15724023	CGADCMLKCJIHSO-UNOMPAQXSA-N	482.474	3.317	10	50	JGCA	
COC(=O)C[C@@H](CC(C)C)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253409693	MGFGBOOORNYWMN-GOSISDBHSA-N	458.555	3.369	10	50	JGCA	biogenic
CCc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1	1211837	ZLFLJGYUWNOTBV-UKTHLTGXSA-N	452.273	3.278	10	50	JGCA	
COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(Cc1ccc(N(C)C)cc1)CC2	14990614	XNHBURVZRPWXGJ-UHFFFAOYSA-N	487.600	3.305	10	50	JGCA	
Oc1cc(Br)c(I)cc1CN1CCN2CC3(CC3)C[C@H]2C1	2325854189	RMJKDYNHDOQEIS-LBPRGKRZSA-N	463.157	3.429	10	50	JGCA	
C[C@@H]1Cc2cc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)ccc2O1	16247855	QMKIPXMXSZXUOT-FFCYNSPCSA-N	451.426	3.006	10	50	JGCA	
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12	4416136	RSNSKUBBVCGSND-QZQOTICOSA-N	465.465	3.413	10	50	JGCA	endogenous,in-man
CCOc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O	245256308	OJTGKXVLSPYBII-YRKFHGTDSA-N	466.534	3.106	10	50	JGCA	
COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C(=O)O)cc1OC	1110293	AJDWIGAVIXNROO-UHFFFAOYSA-N	460.442	3.451	10	50	JGCA	
Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O	2833476	KNLVCXLHTGGNGC-MOSHPQCFSA-N	454.914	3.016	10	50	JGCA	
Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1	33313292	BLNFZSSIYVEVCO-XSFVSMFZSA-N	491.642	3.156	10	50	JGCA	
O=C1N=C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)S/C1=C\c1cccc([N+](=O)[O-])c1	390834816	CSVBRGXWZWYVSX-AQTBWJFISA-N	492.966	3.225	10	50	JGCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	8858056	UJZNFWZNNDMHAA-JQSQVVPISA-N	496.614	3.078	10	50	JGCA	
COc1cccc(C(=O)Oc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2Br)c1	1122566	DFZQBPKNGNWAKB-UHFFFAOYSA-N	473.279	3.111	10	50	JGCA	
CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	1797702	YWINZFBCTNIGOU-HNENSFHCSA-N	453.545	3.272	10	50	JGCA	
CS(=O)(=O)c1ccc(-n2nnnc2CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)cc1	918716023	SRBPEOKSOMDHCS-IBGZPJMESA-N	496.618	3.401	10	50	JGCA	
O=C(O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br	2049422714	GHNYOVLNKHOFER-UHFFFAOYSA-N	495.738	3.397	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	224003697	GJBKHERUHLYHAT-PWRODBHTSA-N	468.421	3.290	10	50	JGCA	
CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)c2ccccc2)CC1	100163464	WSWDBELIDNEEJC-FCDQGJHFSA-N	490.564	3.029	10	50	JGCA	
COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253406245	IUFZHAOFAFRGOX-HSZRJFAPSA-N	494.544	3.077	10	50	JGCA	biogenic
CN(C)c1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C3Cc4ccccc4C3)C2)cc1	19839760	KIWHGVGYOYGAHY-LSYYVWMOSA-N	469.633	3.164	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCC4CCOCC4)c4ccccc34)[C@@H]21	888090845	XLTKMJLAAFRRFJ-AREMUKBSSA-N	458.562	3.331	10	50	JGCA	
CCN1C[C@@H](CNC2CCN(c3cccc(NC(=O)c4ccccc4OC)c3)CC2)CC1=O	12190343	SBPOJHYJUJQIQB-LJQANCHMSA-N	450.583	3.374	10	50	JGCA	
COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)cc1	16156206	YJXIFSJMQBGVTC-GXDHUFHOSA-N	462.578	3.253	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S	2288309	RIIFQXDXYIYSFX-LGMDPLHJSA-N	458.609	3.087	10	50	JGCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4c(c3)OCCO4)C[C@@H]2c2ccccc2O)n1	13959452	BUZJSACZLMNPKA-QGZVFWFLSA-N	463.450	3.280	10	50	JGCA	
Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1	1307296	NFEYOISISMLBIF-UWCCDQBKSA-N	470.620	3.373	10	50	JGCA	
COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O	2301952	VSQKPQFTMWEEDP-SDXDJHTJSA-N	466.588	3.197	10	50	JGCA	
Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(=O)n2c1	2508689	FTRRQJMEYJBFBT-YBEGLDIGSA-N	484.559	3.274	10	50	JGCA	
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1	3146924	GCZPYEWNPYTMFJ-UHFFFAOYSA-N	481.511	3.197	10	50	JGCA	
Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccc5c(c4)CCCN5C)CC3)O2)n(C)n1	11785353	LRWQDAYGNUXLRD-QFIPXVFZSA-N	451.615	3.055	10	50	JGCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C(=O)NC2=S)cc1	2883632	WEFFDPQYQUUNHT-RIYZIHGNSA-N	475.320	3.052	10	50	JGCA	
OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2)cc1	3877389	QCXQLSGBOUUVNH-UHFFFAOYSA-N	485.024	3.102	10	50	JGCA	in-vitro
Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)sc4c3)cc2)cc1	12461868	XZIWONQGJYGULH-UHFFFAOYSA-N	475.573	3.500	10	50	JGCA	
COc1ccccc1N1C(=O)NC(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O	2049251961	PYGRYQAIXOFDBB-UHFFFAOYSA-N	499.523	3.475	10	50	JGCA	biogenic
COc1ccc2c3c(n(-c4ccc(N(C)C)c(C(N)=O)c4)c(=O)c2c1OC)-c1ccccc1C3=O	824519459	IJRFACCJRPWNNG-UHFFFAOYSA-N	469.497	3.384	10	50	JGCA	biogenic
COC(=O)C[C@H](CC(C)C)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253409694	MGFGBOOORNYWMN-SFHVURJKSA-N	458.555	3.369	10	50	JGCA	biogenic
C[C@H]1Oc2ccc(C(=O)COC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2NC1=O	728087166	YALIPTKFZZAMNU-CYBMUJFWSA-N	455.422	3.221	10	50	JGCA	
CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12	12416706	XEDGYKMVHBXKDM-CQLNOVPUSA-N	494.573	3.490	10	50	JGCA	
CN1CCCc2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc5nc(O)[nH]c5c4)cc3)ccc21	746880246	SYCXTASXIKWBNH-UHFFFAOYSA-N	491.573	3.382	10	50	JGCA	
O=C(O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)SC1=S	6013670	QXNMJSFKOYIOBU-BUHFOSPRSA-N	490.650	3.209	10	50	JGCA	
COc1ccc(O)c(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1	12282321	TZSNTQDIIMGVQU-LJQANCHMSA-N	453.543	3.161	10	50	JGCA	
CCN(CC)c1ccc(CN2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)cc1	14994794	AWCIWEKCIDEUNX-UHFFFAOYSA-N	462.598	3.121	10	50	JGCA	
CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	20057807	CILIVUWISNZTGW-QHCPKHFHSA-N	465.550	3.106	10	50	JGCA	biogenic
Cc1noc(CCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	1775971716	LJFOMSACQFJWGS-SANMLTNESA-N	484.560	3.229	10	50	JGCA	
Cc1cc(/C=C2/C(=O)NC(=S)N=C2O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1	1262461	MWIFJQGFSKQHJB-UHFFFAOYSA-N	489.395	3.448	10	50	JGCA	
CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1	144438308	QAYRWRFXAQOEJM-UHFFFAOYSA-N	459.587	3.379	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OS(C)(=O)=O	13546254	WRXQVXHSLNHHOR-MHWRWJLKSA-N	466.518	3.348	10	50	JGCA	
O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2	677030	CKANWESAFBMMEM-LFYBBSHMSA-N	466.085	3.402	10	50	JGCA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	2990666	PKRIKUXGMIAAJK-DLBLZJNESA-N	491.613	3.261	10	50	JGCA	
C[C@@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1	39943852	WYWFLJVRAQFHEZ-QSMOJRPFSA-N	470.620	3.311	10	50	JGCA	
CC(C)[C@H](NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21)C(=O)O	1775942539	ZLIUGHKOZTYKEI-LADGPHEKSA-N	460.534	3.014	10	50	JGCA	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)C2=O)cc1	6645192	BBSRGVSHUJSZNW-ZSOIEALJSA-N	461.268	3.141	10	50	JGCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1	22229411	MFAUPOYGLDVFKL-UNOMPAQXSA-N	451.460	3.098	10	50	JGCA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O	101213473	RZEDWAPLUVAYTG-BHDDXSALSA-N	498.447	3.299	10	50	JGCA	
CCN1/C(=c2/s/c(=C3\SC(=S)N(C)C3=O)n(-c3ccccc3)c2=O)C=Cc2cc(C)ccc21	100288683	CMHWHMZILKWCHC-MMLSESBDSA-N	491.663	3.467	10	50	JGCA	
COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O	257354961	GWWYFEYLWLUZFT-UHFFFAOYSA-N	495.491	3.421	10	50	JGCA	
COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C(=O)NC2=S)c(OC)c1	2833350	DTQUORJDXAONIE-LDADJPATSA-N	477.498	3.024	10	50	JGCA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	96850546	RZEDWAPLUVAYTG-FDFHNCONSA-N	498.447	3.299	10	50	JGCA	
O=C(O)COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Cl	2049422708	XOADUEXLDSHPNC-UHFFFAOYSA-N	469.277	3.427	10	50	JGCA	
O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	2389738	LWLHLLRWLCOLHF-CXUHLZMHSA-N	468.263	3.155	10	50	JGCA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1	1221209	DDZXGHMLQMIUTD-KZVLXBEFSA-N	491.613	3.263	10	50	JGCA	
O=C(c1ccco1)c1coc2ccc(O)c(CN3CCCN(S(=O)(=O)N4CCCCC4)CC3)c12	253415025	ZKCJZCXQACEGBA-UHFFFAOYSA-N	487.578	3.201	10	50	JGCA	
O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	8435056	QOAGSYVAUINEKY-UJFYRASASA-N	450.519	3.243	10	50	JGCA	
CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)CC1	8735636	PHOKUZKXMOMPAA-FYWRMAATSA-N	453.611	3.030	10	50	JGCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)O)c(OCC)c3)C2=O)cc1	6508349	QYABHGQTNXBLEY-IIMQCXAKSA-N	468.462	3.002	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	18266555	WBJXADDPQYIAFJ-FDFHNCONSA-N	485.423	3.250	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(N3CCOCC3)nc12	16247421	RJXXMZCRTFLLAQ-NBVRZTHBSA-N	470.620	3.373	10	50	JGCA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC	100549713	NGRYVPMDRVOYNT-RJGXRXQPSA-N	483.476	3.399	10	50	JGCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S	1775775	ARMYLPHIALVZPE-VXPUYCOJSA-N	467.572	3.198	10	50	JGCA	
COC(=O)c1c(N/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)sc2c1CCCC2	101316960	GZBYOZOFGWBMNM-ZRDIBKRKSA-N	459.524	3.296	10	50	JGCA	
Cc1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	100639647	KWMHLXLINLFRFA-HMAPJEAMSA-N	480.480	3.370	10	50	JGCA	
CN1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12	245327822	RNVQQSNUVRKHEQ-GAZXMLTASA-N	476.583	3.351	10	50	JGCA	
NC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c2ccccc21	1178108	GXWHMXLEKUHNQM-BNCCVWRVSA-N	473.341	3.265	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4cccn4C)c4ccccc34)[C@H]21	888090535	GYYLAQIUNLRANQ-SANMLTNESA-N	453.546	3.443	10	50	JGCA	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(Br)ccc3OCC)C2=O)cc1	1192377	LETRPNVVQABNCQ-ATVHPVEESA-N	459.296	3.486	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCN(C)CC3)nc12	8735680	RSJFNYXYASVKOM-HKWRFOASSA-N	491.642	3.156	10	50	JGCA	
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	239229133	USZYSDMBJDPRIF-MANIMZPCSA-N	811.878	3.158	10	50	JGCA	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)C1	20568922	GDNIZRJQXMQSHV-KBPBESRZSA-N	466.610	3.159	10	50	JGCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S	2304112	IHUISSXLEPSWRR-VXPUYCOJSA-N	467.572	3.198	10	50	JGCA	
COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)N(Cc3cc(Cl)ccc3O)C2)nn1	299770804	ROHNJCBHBPCNMV-ICSRJNTNSA-N	475.977	3.078	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)CC2)cc1	2891231	IRYFQBRPUUCQMX-UHFFFAOYSA-N	472.394	3.117	10	50	JGCA	
COc1ccc2c3c(n(NC(=O)c4cc(-c5cccn5C)[nH]n4)c(=O)c2c1OC)-c1ccccc1C3=O	824519402	FJVBQYBZRQDQFF-UHFFFAOYSA-N	495.495	3.343	10	50	JGCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1cccc(F)c1	1177190	LXGUBHNSFVOJRN-UHFFFAOYSA-N	463.259	3.315	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2	226286244	OXUBLTFTGOCNQR-YTFSRNRJSA-N	481.460	3.153	10	50	JGCA	
COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cccc(OC)c1O)CC2	14540111	ZXWKYRXDAQGNOS-UHFFFAOYSA-N	497.592	3.245	10	50	JGCA	
CC[C@]12C=CCN3CC[C@]4(c5cc(Cc6cc7c(cc6OC)N(C)[C@H]6[C@@]78CCN7CC=C[C@](CC)([C@H]78)[C@@H](OC(C)=O)[C@@]6(O)C(=O)OC)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32	239073256	GTYHMLPTHUKXMG-KYLNIUOOSA-N	925.089	3.187	10	50	JGCA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OC(=O)c1cccc(C)c1	1118767	GCTFNXHEOODHHQ-UHFFFAOYSA-N	487.306	3.419	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1	12381506	RAEZWUVBCGQKHQ-UHFFFAOYSA-N	459.612	3.053	10	50	JGCA	
Cc1nc[nH]c1CNc1cc(C(=O)Nc2cccc(N(C)C)c2)cc(S(=O)(=O)N2CCCC2)c1	14533525	FJSUKJLREDPVCU-UHFFFAOYSA-N	482.610	3.433	10	50	JGCA	
COCCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S	2668456	UFNCOTAFRRUFMQ-SAPNQHFASA-N	458.609	3.231	10	50	JGCA	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	1169922	FNKBMWHPASNBQE-NTEUORMPSA-N	480.702	3.199	10	50	JGCA	
NC(=O)[C@H](Cc1ccccc1)NC1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1	14987527	SQGIZZIRNDPVJA-VWLOTQADSA-N	496.608	3.282	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	169617023	QFJDYCCCXWBNMV-PWRODBHTSA-N	468.421	3.290	10	50	JGCA	
O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1	12359979	UFCRMQZBTRPTQR-ISLYRVAYSA-N	469.409	3.068	10	50	JGCA	in-vitro
O=C(C[C@@H](c1ccc(Cl)cc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	206246138	AUMSCIMBCFZKEP-SFHVURJKSA-N	479.920	3.346	10	50	JGCA	
CCC[C@@]1(C2CCN(Cc3cccc(OC)c3O)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O	14963443	YEDXYULTFMLHHE-LVXARBLLSA-N	472.630	3.188	10	50	JGCA	
CCCCC1=NN2C(=N)/C(=C/c3cc(Cl)c(OS(C)(=O)=O)c(OC)c3)C(=O)N=C2S1	15837908	SCAXYSWSDIWKPG-ORZMYDSCSA-N	470.960	3.496	10	50	JGCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@@H]3[C@@H](C(C)=O)N21	226888369	BTGSXHANEPLYNO-KDXIVRHGSA-N	452.894	3.336	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)CC2)cc1	15441633	UQMZBNXCUXWFOZ-UHFFFAOYSA-N	457.596	3.078	10	50	JGCA	
C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2	11913052	ODIZPXAPFWCNNR-OAQYLSRUSA-N	474.609	3.193	10	50	JGCA	
COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)o2)cc1	13424045	DGZURHPMPKEPHX-MOSHPQCFSA-N	465.487	3.187	10	50	JGCA	
CN1CCc2cc(CNC3CCN(c4ccc(C(=O)N5CCC[C@H](CO)C5)cc4)CC3)ccc21	299766594	DFMGZGDYSGXNMF-QFIPXVFZSA-N	462.638	3.282	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OS(C)(=O)=O	2990111	PTEJILJJQJUXFJ-CXUHLZMHSA-N	466.518	3.348	10	50	JGCA	
C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21	16264981	TUMNMLNZTZWKRJ-WBRURWICSA-N	490.585	3.462	10	50	JGCA	
CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	8843102	MZWWQTDGCXIAML-UYRXBGFRSA-N	498.557	3.345	10	50	JGCA	
CNC(=O)c1ccn(-c2cccc(CNC(=O)Cn3c4c(c5ccccc53)CN(C(C)C)CC4)c2)n1	2325898663	RRPXJCIEHVSHGI-UHFFFAOYSA-N	484.604	3.270	10	50	JGCA	
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O	12730101	AWQHCLIYASQDAH-YVLHZVERSA-N	458.517	3.329	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCc3ccc4c(c3)OCO4)nc12	16731523	GZDRTZOTZCYWRH-MFOYZWKCSA-N	466.544	3.175	10	50	JGCA	
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	20598119	MCIUTAXTIKVQOC-FQEVSTJZSA-N	472.453	3.274	10	50	JGCA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC	100549712	NGRYVPMDRVOYNT-VABKMULXSA-N	483.476	3.399	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc([N+](=O)[O-])c1O	13546417	IXSRHCIDIGHJTB-WUXMJOGZSA-N	476.239	3.046	10	50	JGCA	
COCc1nnc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)s1	1775970847	DSDBJJWEFRCPNA-QHCPKHFHSA-N	488.573	3.425	10	50	JGCA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1	1085366	QTCBIZOWYHNJEZ-UHFFFAOYSA-N	459.296	3.471	10	50	JGCA	
COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O	2354267	ZPJWMZNHVBWURT-UYRXBGFRSA-N	496.614	3.471	10	50	JGCA	
CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1	4058136	UBQBAURJAMTQHI-INIZCTEOSA-N	469.032	3.138	10	50	JGCA	
O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2069459	QOAGSYVAUINEKY-LKBVRNOZSA-N	450.519	3.243	10	50	JGCA	
COCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S	2507418	OXJWMXJURLALML-VBKFSLOCSA-N	456.549	3.137	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4cccn4C)c4ccccc34)[C@@H]21	888090534	GYYLAQIUNLRANQ-AREMUKBSSA-N	453.546	3.443	10	50	JGCA	
CCN(CC)CCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1772500394	BCJRDHDCVGCKJI-AREMUKBSSA-N	459.594	3.246	10	50	JGCA	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br	1184244	HYRDDIBVLOBLEB-CXUHLZMHSA-N	487.306	3.284	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2301061	XKLICJYCBSYYMB-RNHBDSLOSA-N	461.587	3.173	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OC	1201957	PTEBQHUEKPGISI-NTUHNPAUSA-N	496.232	3.114	10	50	JGCA	
O=C(O)COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Cl	2259820	XOADUEXLDSHPNC-LFYBBSHMSA-N	469.277	3.427	10	50	JGCA	
O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c([N+](=O)[O-])c1	4217277	AYCFJUKXFTYTGH-ISLYRVAYSA-N	498.407	3.271	10	50	JGCA	in-man
N=C1/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N=C2SC=NN12	16265933	DENRIVXGJUSBEW-HOMCDIFHSA-N	491.348	3.466	10	50	JGCA	
CC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21	169712893	CPIOMSQHTINNCB-BILGYAHESA-N	460.486	3.238	10	50	JGCA	
CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	2695241	OSOKKSJSYBCWGH-VXPUYCOJSA-N	483.571	3.280	10	50	JGCA	
COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)cc1	2899414	SWBZRGKECZVZGH-AWNIVKPZSA-N	481.313	3.297	10	50	JGCA	
O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	13178530	GSPXMLJLYNSVEW-ZDUSSCGKSA-N	473.279	3.175	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCc5nc[nH]c5C4)c4ccccc34)[C@@H]21	1775965354	HIBGLZCWVKYZJS-AREMUKBSSA-N	466.545	3.096	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCc5nc[nH]c5C4)c4ccccc34)[C@H]21	1775965355	HIBGLZCWVKYZJS-SANMLTNESA-N	466.545	3.096	10	50	JGCA	
COC(=O)[C@H](CC(C)C)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1775968467	IBLDDAYUQJEIED-LVXARBLLSA-N	488.588	3.492	10	50	JGCA	
CN1CCCc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)ccc21	746813058	NQOTWMQWIBDNSP-UHFFFAOYSA-N	467.635	3.275	10	50	JGCA	
CC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21	15305352	CPIOMSQHTINNCB-BOCITWAFSA-N	460.486	3.238	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12	33743493	ZMOMTJLGTKTMSG-SDAHTHQCSA-N	458.609	3.226	10	50	JGCA	
COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2	897898	FCEOQSVQGRDOJX-WQRHYEAKSA-N	451.475	3.348	10	50	JGCA	
COc1ccc(O)c(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c1	55132436	RSKSRJKEEPIINJ-FQEVSTJZSA-N	455.584	3.491	10	50	JGCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O	9311093	SWRBTWPBBKKVFR-RIYZIHGNSA-N	492.269	3.370	10	50	JGCA	
COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2cc3c(cc2O)OCO3)cc1	824654922	RSBLDKWRNZSFFF-GOSISDBHSA-N	451.475	3.422	10	50	JGCA	biogenic
CC1=C2[C@H](CCS2(=O)=O)[C@]2([S@@](=O)Cc3ccccc3)C(=O)c3ccccc3C(=O)[C@@H]2C1	195791255	VNNLTWNZHDGZPB-ZOIKVXEPSA-N	454.569	3.482	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	33447888	LHOFMWOBLOATAM-CFUNFGEESA-N	458.609	3.024	10	50	JGCA	
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	22135441	GCQXWUMOMUZAPF-QPEQYQDCSA-N	476.239	3.041	10	50	JGCA	
COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)o2)cc1	25581045	HBVNUBMFAUSHFA-NGWPFTMJSA-N	463.558	3.122	10	50	JGCA	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c1	248122430	FUVJMENAGDQODA-ZRBLBEILSA-N	483.476	3.399	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1F	8965445	NDUQITWCPWKJJR-VOSMRYOYSA-N	465.550	3.003	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OC	1206226	URJPVPFFDLBRQW-RIYZIHGNSA-N	475.295	3.450	10	50	JGCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@H]3[C@@H](C(C)=O)N21	245254649	BTGSXHANEPLYNO-XYEHWOGUSA-N	452.894	3.336	10	50	JGCA	
COc1ccc(O)c(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2nonc2C)c1	299756744	IOZJDQPQFQRDSC-CTNGQTDRSA-N	472.542	3.283	10	50	JGCA	
COc1cccc(C[C@@]2(C3CCN(Cc4cc(Cl)ccc4O)CC3)NC(=O)N(C)C2=O)c1	11882433	RPKZSWDDMJUFNL-DEOSSOPVSA-N	457.958	3.429	10	50	JGCA	
Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1	1307298	NFEYOISISMLBIF-JIHKLPAASA-N	470.620	3.373	10	50	JGCA	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	2287859	NFHIRQXILAMCRO-WOJGMQOQSA-N	491.431	3.296	10	50	JGCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)c(C)c1	2695634	XAACMYKBVOUVNS-MRCUWXFGSA-N	495.582	3.335	10	50	JGCA	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1	1179797	MYMPRRCQYFFJGO-LICLKQGHSA-N	484.253	3.143	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S	2976002	IKLJMFUYDDVTSX-LGMDPLHJSA-N	452.561	3.154	10	50	JGCA	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(O)c([N+](=O)[O-])c1	13546430	BEAGOWNNNFNFSP-VZUCSPMQSA-N	466.631	3.383	10	50	JGCA	
COC(=O)Cn1cc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	14010753	IYMXYJQKDJOLRZ-LICLKQGHSA-N	482.290	3.448	10	50	JGCA	
O=C(C[C@@H](c1c(O)nc2ccccn2c1=O)c1cccc2cccnc12)NCCc1ccc(O)c(O)c1	217926675	FPKJHDTXFSIWBX-HXUWFJFHSA-N	496.523	3.240	10	50	JGCA	biogenic
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O	22239176	ZUSXLJOFGSTBTJ-UXBLZVDNSA-N	451.660	3.483	10	50	JGCA	
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	18113896	GXKPQPKZHAAGFT-ZHZULCJRSA-N	460.943	3.079	10	50	JGCA	
O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O	1248706	XEMWSHZOHYPKRM-YPKPFQOOSA-N	460.334	3.318	10	50	JGCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S	1464548	VQSOHBCOFWHKJD-IMGOXIFKSA-N	491.642	3.409	10	50	JGCA	
COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2	14744565	WFCDXTRVVRREEB-SOFGYWHQSA-N	491.636	3.496	10	50	JGCA	
COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccc(OC)cc1O)CC2	14533753	AYMPYJXUAZJQLF-UHFFFAOYSA-N	497.592	3.245	10	50	JGCA	
O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)cc4)S3)CC2)S/C1=C\c1ccc(O)cc1	22077464	WUHXRNHEAQBIAR-LRVMPXQBSA-N	492.582	3.356	10	50	JGCA	
CCN1CCC[C@@H]1CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888104033	WEBFACJARTWEIM-GOSISDBHSA-N	455.562	3.175	10	50	JGCA	
COC(=O)C1CCN(C(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)CC1	1775968551	PYPLQUNHWKQUIK-SANMLTNESA-N	486.572	3.200	10	50	JGCA	
COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2c(C)cc(=O)oc12	1848443352	JYZLGYLPGMJZKM-KRWDZBQOSA-N	461.470	3.469	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)c(Br)cc1OCc1ccccc1F	1133882	OLDCKGGQCAHMIT-UHFFFAOYSA-N	465.300	3.090	10	50	JGCA	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)C(=O)NC2=S)cc1	2873407	UCCUUARGGLSPEC-RIYZIHGNSA-N	477.336	3.306	10	50	JGCA	
COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2nonc2C)c(O)c1	14996880	RSHFBGALNFZUQY-CTNGQTDRSA-N	472.542	3.283	10	50	JGCA	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)c1	2945177	CMYTTYQVEHHFKK-RIYZIHGNSA-N	462.243	3.280	10	50	JGCA	
CC(=O)NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)cc1	13896468	RFIONZYEDDAUQT-UNOMPAQXSA-N	499.932	3.195	10	50	JGCA	
CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1	1775965052	SMKOTGQTXIVCHL-OEMFJLHTSA-N	456.608	3.471	10	50	JGCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1	8843032	ICFYVNNSVLQMHX-UNOMPAQXSA-N	451.460	3.098	10	50	JGCA	
O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2ccccc2Br)C1=O	2452180	ITNOGPGJFRPCEM-YPKPFQOOSA-N	460.334	3.318	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	19958653	QSEUIJMQUGZEAD-HKWRFOASSA-N	491.642	3.156	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1	6354100	LOBRYWLEAXZXRY-JDCXBEBJSA-N	461.587	3.173	10	50	JGCA	
CC[C@@]1(C2CCN(Cc3ccccc3O)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O	11816004	AQCPDNQHZAYBTQ-FNZWTVRRSA-N	465.550	3.145	10	50	JGCA	
C[C@@H]1[C@@H]2CCCN2CCN1Cc1cc(I)cc(I)c1O	23471823	DLZHTPPATMZKII-YGRLFVJLSA-N	498.146	3.270	10	50	JGCA	
COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413355	AUVADFYWDITIAO-LJQANCHMSA-N	453.491	3.220	10	50	JGCA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	2070332	OOGWFYZIHAHLCZ-CNSVBDKNSA-N	467.978	3.128	10	50	JGCA	
Cc1n[nH]c(C)c1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	888090615	KXCUKKIPGIELGB-AREMUKBSSA-N	468.561	3.445	10	50	JGCA	
Cc1nccn1CCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1775971827	OAOZNHKZCVFTAH-SANMLTNESA-N	468.561	3.110	10	50	JGCA	
O=C(Cc1ccccc1)NN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	8765917	OGMABKMKEGZTLX-NXVVXOECSA-N	474.361	3.247	10	50	JGCA	
CCOC(=O)C1CCN(C(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1	888104041	WVIMYCDEJOCROX-UHFFFAOYSA-N	484.556	3.376	10	50	JGCA	
CCCCN1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3ccc(C)cn3c2=O)SC1=S	2347503	HBFOAVXYARXREI-JXAWBTAJSA-N	471.652	3.146	10	50	JGCA	
O=C(C[C@@H](c1c(O)n2ccccc2nc1=O)c1ccnc2ccccc12)NCCc1ccc(O)c(O)c1	230463095	RGAXXDHCNLZMHF-HXUWFJFHSA-N	496.523	3.240	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6227106	NBGLQKDCNBLCJJ-WLGHQHAYSA-N	491.613	3.181	10	50	JGCA	
C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21	16264978	TUMNMLNZTZWKRJ-OJSPLJLUSA-N	490.585	3.462	10	50	JGCA	
COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	1829313	ZFCOQXPILWGZOH-LGMDPLHJSA-N	452.561	3.154	10	50	JGCA	
Cc1noc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	1775971991	REEBDDNUOKASPG-VWLOTQADSA-N	470.533	3.186	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	2904628	QAOBRXVTAHUFOI-CXUHLZMHSA-N	474.472	3.108	10	50	JGCA	
CCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N(CC)C1=S	9258963	WCTCYMXNRMFGHJ-UHFFFAOYSA-N	468.531	3.351	10	50	JGCA	
CN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N(C)C1=S	1184033	WHSZSLPCRCUJGT-UHFFFAOYSA-N	450.270	3.216	10	50	JGCA	
O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCN1CCOCC1	8766321	LPJNRCDQQFNWTI-SDXDJHTJSA-N	468.044	3.160	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccccc1Cl	2977741	IGXOIFOHCBCXKF-UHFFFAOYSA-N	451.262	3.209	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O	15837806	LAYZUYWUGXAEHF-LFYBBSHMSA-N	451.660	3.483	10	50	JGCA	
COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414107	ODNUUWSYECSQLU-IBGZPJMESA-N	483.517	3.228	10	50	JGCA	
CC[C@@H](C)Oc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	1139693	YHHKFCPGLCHVQU-SNVBAGLBSA-N	488.347	3.076	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1	1767771	ADDVYGKGQOBLPI-MFOYZWKCSA-N	456.501	3.344	10	50	JGCA	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C2=O)c1	2979219	NYIISRPAHNPUTM-MHWRWJLKSA-N	474.311	3.162	10	50	JGCA	
O=C(C[C@H](c1c(O)nc2ccccn2c1=O)c1cccc2cccnc12)NCCc1ccc(O)c(O)c1	217926753	FPKJHDTXFSIWBX-FQEVSTJZSA-N	496.523	3.240	10	50	JGCA	biogenic
COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21	15013089	YXJTWAQSDLMDRK-MFOYZWKCSA-N	451.866	3.443	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)CC2)cc1	15919304	KRHMMUMTVXYTJN-UHFFFAOYSA-N	465.575	3.483	10	50	JGCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	248149429	ASYGGFDZBATJRP-XWQURZDVSA-N	487.350	3.474	10	50	JGCA	
Cc1c(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(=O)n(-c2ccccc2)n1C	3877773	WZCKOGIPGFUNAB-UHFFFAOYSA-N	473.510	3.061	10	50	JGCA	
CCCCC1=NN2C(=N)/C(=C/c3ccc(OS(C)(=O)=O)c(OCC)c3)C(=O)N=C2S1	15837975	AMMHOWQQOIDOSZ-TZJGTLJJSA-N	450.542	3.233	10	50	JGCA	
COCCCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3ccc(C)cn3c2=O)SC1=S	1815607	OFJSBSUSDQYNSP-AQTBWJFISA-N	472.636	3.477	10	50	JGCA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1	1165972	OCEXDWATIWDIPP-UYRXBGFRSA-N	478.599	3.241	10	50	JGCA	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OC)cc3OC)C2=O)cc1	1206207	LCFKRSVPUNDEMH-RIYZIHGNSA-N	461.268	3.141	10	50	JGCA	
CCN1C[C@H](CNC2CCN(c3cccc(NC(=O)c4ccccc4OC)c3)CC2)CC1=O	12190344	SBPOJHYJUJQIQB-IBGZPJMESA-N	450.583	3.374	10	50	JGCA	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(I)c1OC	15835742	YZMYEBGGXJGADS-XFFZJAGNSA-N	496.232	3.114	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccccn3c2=O)SC1=S	2520505	LHOFMWOBLOATAM-ZAKVZCPOSA-N	458.609	3.024	10	50	JGCA	
CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)CC1	13424550	NTGCWASWLLVSIP-MNDPQUGUSA-N	491.635	3.367	10	50	JGCA	
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3c(C)cccn3c2=O)SC1=S	2273132	ITUXBLXIVPAVIP-IYWFSZBXSA-N	471.652	3.145	10	50	JGCA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1	34805625	VADVGCSNGOMNEW-XMHGGMMESA-N	478.599	3.241	10	50	JGCA	
C[C@@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)C1	252429502	WYWFLJVRAQFHEZ-JFNRVDGVSA-N	470.620	3.311	10	50	JGCA	
C[C@@H]1Oc2ccc(C(=O)COC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2NC1=O	728087167	YALIPTKFZZAMNU-ZDUSSCGKSA-N	455.422	3.221	10	50	JGCA	
Cc1cc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)nn1C	1772501191	SDHRPHCFWDSYJW-RUZDIDTESA-N	454.534	3.469	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12	2388383	WWKMLQYDPQNIEK-OQWQLGHJSA-N	472.636	3.474	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N(C)Cc3ccccc3)nc12	2508684	WMRUGSVSYCIXGB-AQTBWJFISA-N	494.598	3.315	10	50	JGCA	
CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)C4CCCCC4)n3CC2)cc1	11913305	CQFDZVWVZOZTCN-VOTSOKGWSA-N	450.631	3.155	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC	15723461	PDIIXVCQNUVZMY-RIYZIHGNSA-N	461.268	3.141	10	50	JGCA	
CC(C)S(=O)(=O)N1CCN(Cc2c(O)ccc3occ(C(=O)c4ccc(F)cc4)c23)CC1	263588020	OASHKGMTWXTSRT-UHFFFAOYSA-N	460.527	3.364	10	50	JGCA	
O=C(NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2)c1ccc(F)cc1	20785528	RDIWVYUYSWNHRH-UHFFFAOYSA-N	462.573	3.048	10	50	JGCA	
COCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O	33759211	IZVFQDFEKHTIKR-QGOAFFKASA-N	482.587	3.163	10	50	JGCA	
CC[C@]1(C2CCN(Cc3ccccc3O)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O	11816003	AQCPDNQHZAYBTQ-FQRUVTKNSA-N	465.550	3.145	10	50	JGCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)c4sc(NC(=O)c5ccco5)nc4C3)CC2)cc1	12190361	AZYJWWBKMSHXMW-HNNXBMFYSA-N	480.546	3.091	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(N(C)C3CCCCC3)nc3ccccn3c2=O)SC1=S	33672705	WJHQJMREBWCGTF-SAPNQHFASA-N	458.609	3.311	10	50	JGCA	
CCOc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c1O	248202790	XJQBNYCQHNKFHD-YRKFHGTDSA-N	482.533	3.119	10	50	JGCA	
Cc1cc(C)cc(OCC(=O)N2CCN(C(=O)[C@@]3(N=[N+]=[N-])CCN(C(=O)OC(C)(C)C)C3)CC2)c1	1875299032	WIHWQKXHIVJDHX-XMMPIXPASA-N	486.573	3.043	10	50	JGCA	
COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccccc2O)CC3)o1	12211476	OTROSWWOSMWTOF-FQEVSTJZSA-N	467.570	3.299	10	50	JGCA	
CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1	8670966	ZBETZFZXYNNXCU-UHFFFAOYSA-N	494.596	3.277	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	8680820	VIESIXKWOOXFRM-UHFFFAOYSA-N	495.601	3.248	10	50	JGCA	
COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1I	1163813	HXOFPHJOGUPQGR-NTUHNPAUSA-N	482.274	3.270	10	50	JGCA	
Cc1noc(CCCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	1775972039	TTZMYRUESHDJIF-SANMLTNESA-N	484.560	3.229	10	50	JGCA	
Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	686541	MFYMVNMMMZHOKK-RGVLZGJSSA-N	470.938	3.492	10	50	JGCA	
CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O	1184037	PUQCXJNYQOKZBC-MHWRWJLKSA-N	473.279	3.057	10	50	JGCA	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18176518	FEWAORISZYGSDB-RJGXRXQPSA-N	467.477	3.386	10	50	JGCA	
CCC[C@]1(C2CCN(Cc3cccc(OCC)c3O)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O	11880992	HPVSLFULVWGRIP-NBGIEHNGSA-N	459.587	3.273	10	50	JGCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)cc1C	1186517	GNOOBBGKSDECLP-RIYZIHGNSA-N	462.243	3.280	10	50	JGCA	
COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Br)c1OCC(=O)O	8443992	VCYWFTGEWRBPIM-CHHVJCJISA-N	489.278	3.425	10	50	JGCA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1	1167701	HFLNLBLYOCLRPH-AQTBWJFISA-N	470.620	3.373	10	50	JGCA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=N1	16700006	ZIZYMASSPIYEST-UBXANZILSA-N	467.616	3.314	10	50	JGCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC)C3=O)c3ccccc32)cc1	1822818	MWVLGNMUVUZMIO-VXPUYCOJSA-N	495.582	3.440	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCOCC3)nc12	33318310	ZAVLRZYHRXGPAG-CAPFRKAQSA-N	492.626	3.283	10	50	JGCA	
Cn1nccc1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1	727353501	UXURGALQDWEZIR-UHFFFAOYSA-N	461.352	3.329	10	50	JGCA	
CC1=NN(c2ccc(C(N)=O)cc2)C(=O)/C1=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1	111479173	COZKGGDKVBJWGS-YBFXNURJSA-N	459.414	3.248	10	50	JGCA	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1	8834741	AOSHVNYNQBQZKC-MNDPQUGUSA-N	483.663	3.370	10	50	JGCA	
COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1OC	169680797	SAYDYYCTSDEPKJ-ZLNRFVROSA-N	483.476	3.399	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@@H](C)C(=O)O	3465696	WWUJZDXFMPDQNS-UXYFDLPDSA-N	460.895	3.032	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	8817467	LHOFMWOBLOATAM-DSWHRGLISA-N	458.609	3.024	10	50	JGCA	
COc1ccc(C(=O)Oc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2Cl)cc1OC	1120796	JJYKSDDHDQUNLO-UHFFFAOYSA-N	458.854	3.010	10	50	JGCA	
O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCC(=O)N(CCO)c1ccccc1	1185799	MJGXNLXLSMFZGM-UYRXBGFRSA-N	456.545	3.032	10	50	JGCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)cc1	13615026	VQUGJZHFIMDBHS-JWGURIENSA-N	490.541	3.052	10	50	JGCA	
COc1ccc(N2CCN(C[C@H](O)COc3c(F)cc(Br)cc3F)CC2)cc1	20109643	LECQPLFRADGBCF-INIZCTEOSA-N	457.315	3.298	10	50	JGCA	
O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1CCc1ccccc1	100137661	XEEDXIZDTUTCLW-VABKMULXSA-N	451.478	3.420	10	50	JGCA	
CCOC(=O)c1ccc(NC(=S)NCCCN2CCN(c3ccc(OC)cc3)CC2)cc1	16382936	NOGHTLQEVFRYJT-UHFFFAOYSA-N	456.612	3.371	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2070123	PYMBJAJLSSHUPW-FBHQFGEZSA-N	465.550	3.003	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	16156477	JCAWBISLYAHPLI-UHFFFAOYSA-N	483.565	3.378	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1CCc1ccccc1	169694389	XEEDXIZDTUTCLW-YTFSRNRJSA-N	451.478	3.420	10	50	JGCA	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1	1129615	OXYVLHKRAUWZLM-QNGOZBTKSA-N	451.548	3.443	10	50	JGCA	
CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC	15746162	VXFICDGDHRUBDS-CXUHLZMHSA-N	494.367	3.310	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCn4cccc4)c4ccccc34)[C@@H]21	1772501385	UEDUAFMVJYVFKA-AREMUKBSSA-N	453.546	3.406	10	50	JGCA	
COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414447	WEXPXMXWQSTVQX-SFHVURJKSA-N	475.501	3.154	10	50	JGCA	
CCOC(=O)CN1C(=O)/C(=C2/SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21	12413330	OOVHEKFLCXJDMH-FMQUCBEESA-N	452.557	3.410	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	13647808	LHOFMWOBLOATAM-VCOITCSOSA-N	458.609	3.024	10	50	JGCA	
C[C@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1	257358882	WYWFLJVRAQFHEZ-KPIYYBAOSA-N	470.620	3.311	10	50	JGCA	
O=C(O)CC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S	2277662	AAYFBVCMIGADEC-GULXKOIASA-N	462.461	3.374	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC	11852881	UXZNAXWTPXGDID-LICLKQGHSA-N	489.531	3.461	10	50	JGCA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1	13785605	YZIFITWPZASXRL-JVMRMLDLSA-N	484.624	3.300	10	50	JGCA	
CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1=O	11913267	RBCDCLAVCAHBIS-UHFFFAOYSA-N	480.609	3.149	10	50	JGCA	
COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414445	WEXPXMXWQSTVQX-GOSISDBHSA-N	475.501	3.154	10	50	JGCA	
CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc1	11787708	PFFNXXCXLLIERG-ONEGZZNKSA-N	462.573	3.027	10	50	JGCA	
COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1	8700776	WYDMHAZERTVJST-HEHNFIMWSA-N	495.626	3.413	10	50	JGCA	
CCN(CC)c1ccc(CN2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)cc1	14530796	YAPRJLRCOOWVTM-UHFFFAOYSA-N	461.610	3.210	10	50	JGCA	
CCOc1cccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O	15067896	ADROICAFJKINQH-OAQYLSRUSA-N	478.597	3.353	10	50	JGCA	
O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2069917	ABIRCORJMDMRBZ-BPKVKKHESA-N	450.519	3.243	10	50	JGCA	
CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N=C2O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	2832716	AOLOEUNTERMEDY-UHFFFAOYSA-N	481.465	3.048	10	50	JGCA	
O=C1NC(=S)S/C1=C/c1cc(I)c(O)c(I)c1	16383337	UWZSTBUXXVVCKT-XVNBXDOJSA-N	489.097	3.090	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)cc4)cc3)CC2)cc1	13152929	VRJIOSMVLYXXAC-UHFFFAOYSA-N	495.601	3.491	10	50	JGCA	
CC1=NN(c2ccc(C)cc2C)C(=O)/C1=C\c1c(O)[nH]c(=O)n(-c2cccc(Cl)c2)c1=O	8430002	SHHVCQWTSVQGGI-BOPFTXTBSA-N	450.882	3.308	10	50	JGCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	9057045	UQVNJTDTMRKZBM-UNOMPAQXSA-N	452.448	3.308	10	50	JGCA	
CCOCCCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	9443574	HRTNUQQPVLQELX-HZGBGQKMSA-N	488.635	3.222	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccccc1Cl	2916057	JMJYIVIBLWNHNL-UHFFFAOYSA-N	465.687	3.440	10	50	JGCA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c(OC)c1	245242136	BNLUUXSORDROHV-ZRBLBEILSA-N	483.476	3.399	10	50	JGCA	
CCN(CC)c1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc1	15003990	VMBJSVMSJFYFOO-UHFFFAOYSA-N	464.589	3.294	10	50	JGCA	
Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O	1126918	KLTUDRTXWGIJJR-XDHOZWIPSA-N	470.323	3.261	10	50	JGCA	
O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)c(O)cc1O	16676082	LABRUYGFPZSPQZ-NYYWCZLTSA-N	453.701	3.345	10	50	JGCA	
Cc1cc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)nn1C	1775972011	SDHRPHCFWDSYJW-VWLOTQADSA-N	454.534	3.469	10	50	JGCA	
O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2069455	TTWRZZPAKUKQGA-BPKVKKHESA-N	450.519	3.243	10	50	JGCA	
CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	9086475	CILIVUWISNZTGW-HSZRJFAPSA-N	465.550	3.106	10	50	JGCA	biogenic
COCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	26458683	VBCSQZXFUHKFEY-QPWAZXNSSA-N	472.636	3.333	10	50	JGCA	
CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1	257347240	BCHLQGHKTNGLNI-UHFFFAOYSA-N	465.465	3.413	10	50	JGCA	
CCOC(=O)[C@@H]1[C@H](c2ccc(N(CC)Cc3ccccc3)cc2)NC(=O)N[C@]1(O)C(F)(F)F	239358462	NJFALYBTULVSER-CNNODRBYSA-N	465.472	3.497	10	50	JGCA	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(C)n(-c2ccc(Br)cc2)c1C	15011225	KQSZTPQEIJOXIC-YVLHZVERSA-N	462.369	3.429	10	50	JGCA	
O=C1/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	2671561	QSLQJNQOONXVBD-OVGFGYAMSA-N	456.593	3.065	10	50	JGCA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O	6214568	ZOPNIMZYHSBZJB-INIZCTEOSA-N	463.405	3.499	10	50	JGCA	
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	16731683	KMGFQBIFZKIZAE-DQRAZIAOSA-N	495.626	3.000	10	50	JGCA	
CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)cc1	19739728	NZHSZIZFTNUXFS-NRFANRHFSA-N	476.625	3.439	10	50	JGCA	
O=C(O)c1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)ccc1Cl	16115961	YXYXBMWEDFBFGN-YVLHZVERSA-N	476.894	3.193	10	50	JGCA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccs2)ccc1O	2832600	BFQNGEMEXPZHMB-AWEZNQCLSA-N	451.444	3.421	10	50	JGCA	
COC(=O)C[C@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1coc2ccccc2c1=O	409414461	WJBFUWFRQDAAQH-SFHVURJKSA-N	491.496	3.318	10	50	JGCA	
COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1	222210817	WCPFLZCOOBMPCS-VSKRKVRLSA-N	453.450	3.390	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2301063	XKLICJYCBSYYMB-FQWPPLDYSA-N	461.587	3.173	10	50	JGCA	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4ccccc4)N=C3C)cc2)nc(OC)n1	100497884	NAHJZQGZSSMJKJ-RGEXLXHISA-N	494.533	3.013	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(NCc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)SC1=S	2672009	LIHQFEOTPKPANO-XDHOZWIPSA-N	496.614	3.471	10	50	JGCA	
O=C1/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	8834857	RZPBQUOEBDUIJS-AQTBWJFISA-N	492.586	3.388	10	50	JGCA	
Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C2=O)c1C	1010898	CIKDVWFNRWJVCK-XNTDXEJSSA-N	474.311	3.162	10	50	JGCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(OC(=O)c2cccs2)cc1	16160922	BLWVVROYWNYNEG-UYRXBGFRSA-N	467.528	3.421	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(O)c(C(=O)O)c1	1767937	ZTSLRCRGFVBKJL-IUXPMGMMSA-N	472.500	3.049	10	50	JGCA	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c2ccccc21	2993972	NIGCFBBUUMJWTH-XDHOZWIPSA-N	464.453	3.050	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@H](C)C(=O)O	3004653	WWUJZDXFMPDQNS-OXFWXOROSA-N	460.895	3.032	10	50	JGCA	
COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC	15012063	QPCRRHHPCXHNPK-VCHYOVAHSA-N	488.543	3.007	10	50	JGCA	
CCN(CC)CCNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888105079	WKEYKGANVJUAPF-UHFFFAOYSA-N	457.578	3.422	10	50	JGCA	
Cc1cccc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)c1	15722985	YSRZXFCROLBQOM-QNGOZBTKSA-N	476.514	3.375	10	50	JGCA	
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)c(Br)c1	16193640	ZBBMMIXXTCBLAN-FOWTUZBSSA-N	489.301	3.004	10	50	JGCA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	8871926	OAHBPJDICLGKSG-INIZCTEOSA-N	490.412	3.268	10	50	JGCA	
COC(=O)Cn1cc(/C=C2\C(=O)N=C(O)N(c3cccc(Br)c3)C2=O)c2ccccc21	1220702	RUTTWPHIRZXGIF-RQZCQDPDSA-N	482.290	3.448	10	50	JGCA	
CCOc1cc(/C=C2\C(=O)N=C(O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC	8770926	ITTFHKUHKZJXBN-AWNIVKPZSA-N	489.278	3.456	10	50	JGCA	
COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccccc2O)CC3)o1	12211481	OTROSWWOSMWTOF-HXUWFJFHSA-N	467.570	3.299	10	50	JGCA	
CN(C)CC(C)(C)CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888103864	GCOMHCLIBCMBIT-UHFFFAOYSA-N	457.578	3.278	10	50	JGCA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1	8915422	MEEHRTVMIGIUEV-CHDZYCIKSA-N	459.571	3.139	10	50	JGCA	
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413351	ARIWRLFOKUEJAE-SFHVURJKSA-N	483.517	3.228	10	50	JGCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)c([N+](=O)[O-])c1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	101859524	SPBHKIKKXSVCFK-HBMCJLEFSA-N	486.411	3.429	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NC[C@H]3CCCO3)nc12	1253504	FUIIZXQGBHLAHF-DISPHTKASA-N	458.609	3.451	10	50	JGCA	
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	1824920	JHVCURFDVMVFQO-VXPUYCOJSA-N	485.562	3.419	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1cccs1	1168074	GFGFGQPNPQCFFK-WLJFKGHSSA-N	497.642	3.412	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2997175	VJGBAKIZFNXENT-VLOXRPPESA-N	498.004	3.223	10	50	JGCA	
Cc1n[nH]cc1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	888090649	MKJFUGOOTLRAHV-RUZDIDTESA-N	454.534	3.136	10	50	JGCA	
COC(=O)CC(=O)C[C@](N[S@@](=O)C(C)(C)C)(c1ccc(N2CCOCC2)cc1)c1ccsc1	936069164	YKRQQUHBXKVNRD-RBBQXQBVSA-N	492.663	3.402	10	50	JGCA	
CCN1CCC[C@H]1CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888104034	WEBFACJARTWEIM-SFHVURJKSA-N	455.562	3.175	10	50	JGCA	
C[C@H]1Cc2cc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)ccc2O1	1414445	QMKIPXMXSZXUOT-OKHBPPCESA-N	451.426	3.006	10	50	JGCA	
CCC[C@]1(C2CCN(Cc3cccc(OC)c3O)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O	14963447	YEDXYULTFMLHHE-HFZDXXHNSA-N	472.630	3.188	10	50	JGCA	
COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253403319	HBUIQTCYQVNGPP-IBGZPJMESA-N	483.517	3.228	10	50	JGCA	biogenic
CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)s1	8819628	QKAHETVRWXLPAE-ZROIWOOFSA-N	462.578	3.449	10	50	JGCA	
COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1	9845957	ZKNFZSFPCSVTMB-OQLLNIDSSA-N	492.315	3.144	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12	39943855	ZMOMTJLGTKTMSG-AXDDUSKFSA-N	458.609	3.226	10	50	JGCA	
CC[C@]12C=CCN3CC[C@]4(c5cc(Cc6cc7c(cc6OC)N(C)[C@H]6[C@@]78CCN7CC=C[C@](CC)([C@H]78)[C@@H](OC(C)=O)[C@@]6(O)C(=O)OC)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32	239073255	GTYHMLPTHUKXMG-ILEZJRMSSA-N	925.089	3.187	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCO)nc12	2678606	JXJMLGXKXONFJJ-LUJRCDHRSA-N	466.588	3.370	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CNC(=O)N3CCc4c([nH]c5ccc(Cl)cc45)C3)CC2)cc1	12323511	CMKRDWXJOBGJRC-UHFFFAOYSA-N	481.984	3.246	10	50	JGCA	
CS(=O)(=O)N1CCN(Cc2c(O)ccc3occ(C(=O)c4ccc(Br)s4)c23)CC1	253411363	ONPFQAALCDYHQA-UHFFFAOYSA-N	499.408	3.271	10	50	JGCA	
CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O	2943460	NGNMNSDNKZOFDH-LFIBNONCSA-N	487.306	3.366	10	50	JGCA	
O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1	1201877	UHMRUFGPYVFRHJ-UHFFFAOYSA-N	451.287	3.185	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC	1176634	AVHUCFLYXMYETH-VGOFMYFVSA-N	461.268	3.141	10	50	JGCA	
O=C1NC(=O)C(=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)C(=O)N1	1190654	MPYFXBVCQABILU-UHFFFAOYSA-N	454.280	3.232	10	50	JGCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	8858057	UJZNFWZNNDMHAA-URTGMZOISA-N	496.614	3.078	10	50	JGCA	
COCc1c(C(=O)NCc2ccc3c(c2)CCCN3C)cnn1-c1nccc(-c2ccco2)n1	11839565	GGZFVHLCTTUCPX-UHFFFAOYSA-N	458.522	3.381	10	50	JGCA	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(OC)c3OC)C(=O)NC2=S)cc1	1163020	NOWPVOYAFWFFMR-OQLLNIDSSA-N	477.336	3.306	10	50	JGCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	248149424	ASYGGFDZBATJRP-KCESLBEFSA-N	487.350	3.474	10	50	JGCA	
COCCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S	2533134	OIRRHIGCUFNCCD-GZTJUZNOSA-N	470.576	3.446	10	50	JGCA	
CC[C@@]1(C2CCN(Cc3ccc(OC)cc3O)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O	12149413	CEGUEKLWMCONCY-IDISGSTGSA-N	495.576	3.153	10	50	JGCA	
C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21	16267246	KIHMDQIEWYZRKI-WBRURWICSA-N	474.517	3.297	10	50	JGCA	
CCN1CCN(C(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)CC1	1772500884	NQEPVPYUCQAKRY-HHHXNRCGSA-N	471.605	3.342	10	50	JGCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Br)c1OC	1130706	ATGARLLTSONOLL-SXGWCWSVSA-N	494.367	3.310	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3C[C@H](C)O[C@H](C)C3)nc12	33743492	ZMOMTJLGTKTMSG-ABMJBYEESA-N	458.609	3.226	10	50	JGCA	
COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)o2)c([N+](=O)[O-])c1	15723968	JHONHRZCUKNGDY-ODLFYWEKSA-N	482.474	3.317	10	50	JGCA	
O=C1NC(=O)N(Cc2ccc3c(c2)OCO3)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12	16212698	FREQDZYSLHANNW-UUASQNMZSA-N	468.263	3.321	10	50	JGCA	
O=C1/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	2347277	KKPXFBIRBBVHIA-QJISPJEISA-N	468.560	3.280	10	50	JGCA	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=S)N=C2O)c2ccccc21	2993428	WAYRUWSLNLNMIP-DEDYPNTBSA-N	476.558	3.384	10	50	JGCA	
O=C(O)COc1ccc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1Br	20149559	OMUVOGABBMBVOA-AWNIVKPZSA-N	490.222	3.327	10	50	JGCA	
COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253412345	QRKWMBUUPOSVHX-SFHVURJKSA-N	491.496	3.318	10	50	JGCA	biogenic
COCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S	1834166	ZKJOZOHWHAIQIR-WJDWOHSUSA-N	456.549	3.056	10	50	JGCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)cc1	9260076	BVKMFBLZEPCEHG-NVNXTCNLSA-N	458.854	3.041	10	50	JGCA	
O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	1189047	ZPRHVNFODCBTRM-UHFFFAOYSA-N	453.321	3.216	10	50	JGCA	
Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	16265356	LZVHRLIYINIJOG-CPNJWEJPSA-N	486.391	3.425	10	50	JGCA	
Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cc(Cl)ccc3O)C2)n1	55091007	FFBTWMMRHAJCRF-RTWAWAEBSA-N	490.073	3.352	10	50	JGCA	
Cc1c(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C	1907905	NBSUOWOHLAZQSJ-ZPHPHTNESA-N	462.556	3.237	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	18249921	GJYYRYPGPPBBPP-PCCBWWKXSA-N	486.411	3.429	10	50	JGCA	
COc1ccc(N2CCN(C(=O)C3CCN(c4nccn5nc6c(c45)CCCC6)CC3)CC2)cc1	263616053	GSLIDUXGXMDWKC-UHFFFAOYSA-N	474.609	3.182	10	50	JGCA	
CCC[C@@]1(C2CCN(Cc3cccc(OCC)c3O)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O	11880991	HPVSLFULVWGRIP-CPJSRVTESA-N	459.587	3.273	10	50	JGCA	
O=C(NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccc(Br)cc1	1198357	VCWVIWIITRTFHM-ZSOIEALJSA-N	451.323	3.407	10	50	JGCA	
O=C(O)CC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S	2277660	AAYFBVCMIGADEC-NCPSJORJSA-N	462.461	3.374	10	50	JGCA	
COCc1nnc(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)s1	888103885	IBBRPNXYLHVRKS-UHFFFAOYSA-N	472.530	3.211	10	50	JGCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)C2=O)cc1C	22215946	JZPKPGFNORQKSK-AWNIVKPZSA-N	460.240	3.346	10	50	JGCA	
CCCCN1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3c(C)cccn3c2=O)SC1=S	1800991	MFFALAJNMVCWTJ-SDXDJHTJSA-N	471.652	3.146	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)cc1	2921060	LOBRYWLEAXZXRY-RNHBDSLOSA-N	461.587	3.173	10	50	JGCA	
CCOc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)O)c(OCC)c3)C2=O)c1	9259632	TZCZYEMKILXHCU-JVVDOCDTSA-N	468.462	3.002	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N(C)Cc3ccccc3)nc3c(C)cccn3c2=O)SC1=S	2289242	RZNYQUXWDMHEEB-RGEXLXHISA-N	480.615	3.487	10	50	JGCA	
COc1cccc(C[C@]2(C3CCN(Cc4cc(Cl)ccc4O)CC3)NC(=O)N(C)C2=O)c1	11882434	RPKZSWDDMJUFNL-XMMPIXPASA-N	457.958	3.429	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC(=O)O	2784805	AETNDOWLBPFKLN-VIZOYTHASA-N	458.854	3.095	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)NCCC(C)C)c3=O)CC2)cc1	15001730	ULZQOPZPHWINKF-UHFFFAOYSA-N	482.625	3.251	10	50	JGCA	
COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c1O	9144515	BCMXKLDKLMVJPO-UXBLZVDNSA-N	468.274	3.447	10	50	JGCA	
Cc1cccc(NC(=O)COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)c2)c1	409262491	FJBFRAHXWLTPCH-HMAPJEAMSA-N	471.469	3.385	10	50	JGCA	
Cc1ccc(CN2C(=O)/C(=C/c3c(N4CCN(C)CC4)nc4ccccn4c3=O)SC2=S)cc1	1481308	HGKWOBUCQFQAKN-HKWRFOASSA-N	491.642	3.156	10	50	JGCA	
COC(=O)CC[C@@H]1CN(Cc2cc(OC)ccc2O)CC[C@@H]1N1CCN(c2ccccc2OC)CC1	206930827	YSQJGQBXQBSHDE-QPPBQGQZSA-N	497.636	3.375	10	50	JGCA	
CCN1CCN(C(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)CC1	1775971815	NQEPVPYUCQAKRY-MHZLTWQESA-N	471.605	3.342	10	50	JGCA	
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	12413616	MCIUTAXTIKVQOC-HXUWFJFHSA-N	472.453	3.274	10	50	JGCA	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)C1	20568918	GDNIZRJQXMQSHV-ZIAGYGMSSA-N	466.610	3.159	10	50	JGCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1	22033570	ADQTVQLTHYWLFQ-UHFFFAOYSA-N	492.269	3.018	10	50	JGCA	
CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC	658532	ZXOKIELTXREPQR-NVNXTCNLSA-N	492.912	3.261	10	50	JGCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(O)c(OC)c3)C2=O)cc1	22135405	PJPPNTAWTXSPPF-RIYZIHGNSA-N	492.269	3.234	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCC(C(=O)O)CC4)c4ccccc34)[C@@H]21	1775968822	MJEKZZIZJHCYNL-RUZDIDTESA-N	472.545	3.111	10	50	JGCA	
O=C(O)COc1ccc(Br)cc1/C=C1\C(=O)N=C(O)N(c2ccc(Cl)cc2)C1=O	8738933	VSCNSPALIZXJQW-RIYZIHGNSA-N	479.670	3.437	10	50	JGCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2ccc(F)cc2)C(=O)c2ccccc2C1=O	100131325	GJYYRYPGPPBBPP-HBMCJLEFSA-N	486.411	3.429	10	50	JGCA	
Cc1nn(C)c(C)c1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1775971371	JCEVXWMKWYPJKX-MHZLTWQESA-N	482.588	3.455	10	50	JGCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	2978881	JQIGYUULGQKILM-UDWIEESQSA-N	489.509	3.322	10	50	JGCA	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(I)c1	1214889	PUQVTTKWGNPMPE-KPKJPENVSA-N	468.634	3.317	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCn4cccn4)c4ccccc34)[C@H]21	1775971215	GRJQYJGFSHZMLT-SANMLTNESA-N	468.561	3.191	10	50	JGCA	
CCC[C@@]1(C2CCN(Cc3cccc(OC)c3O)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O	14963451	YEDXYULTFMLHHE-RLWLMLJZSA-N	472.630	3.188	10	50	JGCA	
Oc1c(I)cc(I)cc1CNc1cccc2n[nH]nc12	19932444	KOOZAWVDUAZHQZ-UHFFFAOYSA-N	492.058	3.485	10	50	JGCA	
COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253412344	QRKWMBUUPOSVHX-GOSISDBHSA-N	491.496	3.318	10	50	JGCA	biogenic
CCOC(=O)COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC	15659844	SFYMZUJKOHDSMX-RIYZIHGNSA-N	465.289	3.405	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	33314323	QSEUIJMQUGZEAD-HMMYKYKNSA-N	491.642	3.156	10	50	JGCA	
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3ccc(C)cn3c2=O)SC1=S	2359160	MBLIZSYWPRKVMV-CQUHBBLWSA-N	471.652	3.145	10	50	JGCA	
CCOc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	16671488	KBGZYKXDXKOLSY-MFOYZWKCSA-N	488.499	3.499	10	50	JGCA	
COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)cc1	13575807	FVCINIZVFKPCGV-ZHZULCJRSA-N	478.534	3.313	10	50	JGCA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCCN1CCCC1=O	888104570	FMJYEAGTARXGGP-UHFFFAOYSA-N	483.572	3.093	10	50	JGCA	
C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2	11913053	ODIZPXAPFWCNNR-NRFANRHFSA-N	474.609	3.193	10	50	JGCA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCc1nnc2ccccn12	888104812	OGEGJAXHGUGNPY-UHFFFAOYSA-N	489.539	3.324	10	50	JGCA	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	2982519	KTJQGFGPGFRUQR-KEBDBYFISA-N	491.431	3.296	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)CC2)cc1	1151355	LUVPZIRAUDQODR-UHFFFAOYSA-N	472.394	3.117	10	50	JGCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)C[C@H]2c2ccccc2O)n1	13121800	OXTOCLMDIBMDEE-INIZCTEOSA-N	451.439	3.223	10	50	JGCA	
COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253404429	HVHLVSUVMBIHFH-QHCPKHFHSA-N	494.544	3.077	10	50	JGCA	biogenic
COC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCN(c2ccccc2OC)CC1	14983832	YSQJGQBXQBSHDE-XUZZJYLKSA-N	497.636	3.375	10	50	JGCA	
CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(C)c1	25558254	GTMLKICRGPHDLC-QURGRASLSA-N	495.491	3.427	10	50	JGCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)cc1	1833420	UAOIFPPTDPNVNB-HNENSFHCSA-N	481.555	3.050	10	50	JGCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)c(OCC)c3)C2=O)cc1	6508344	QYABHGQTNXBLEY-HIXWQLQUSA-N	468.462	3.002	10	50	JGCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)o1	100872429	OWVJBBMDBROELV-RGVLZGJSSA-N	463.471	3.071	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2997173	VJGBAKIZFNXENT-WLJFKGHSSA-N	498.004	3.223	10	50	JGCA	
CCOc1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)ccc1OS(C)(=O)=O	16225445	NWFQSSDAAQAUJO-SQQRRHNYSA-N	476.561	3.153	10	50	JGCA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1	33316107	HFLNLBLYOCLRPH-QGOAFFKASA-N	470.620	3.373	10	50	JGCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1O	1194912	AVKTZHDVAISVSD-MDWZMJQESA-N	494.310	3.227	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCC(C(=O)O)CC4)c4ccccc34)[C@H]21	1775968823	MJEKZZIZJHCYNL-VWLOTQADSA-N	472.545	3.111	10	50	JGCA	
O=C1NC(=S)NC(=O)C1=Cc1c(OS(=O)(=O)c2ccc(Cl)cc2)ccc2ccccc12	2815976	ZWUAUAJXWNEWDW-UHFFFAOYSA-N	472.931	3.175	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCN(c2ccccc2)CC1	1186513	JXVDAKICFWJHPT-QNGOZBTKSA-N	481.599	3.355	10	50	JGCA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCCn1ccnc1	888104662	ISXDPCYGXFRDBT-UHFFFAOYSA-N	466.545	3.367	10	50	JGCA	
CCN(CC)CCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc(OC)cc2)CC1	8816310	CBWYPURZLBAHBP-UHFFFAOYSA-N	455.559	3.320	10	50	JGCA	
CS(=O)(=O)c1ccc(-n2nnnc2CSc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)cc1	918716024	SRBPEOKSOMDHCS-LJQANCHMSA-N	496.618	3.401	10	50	JGCA	
COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC	2454572	WDJZIUOLNKYCCU-ZDLGFXPLSA-N	488.543	3.338	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(NCc3ccc(C)cc3)nc3ccccn3c2=O)SC1=S	33396364	WOZWHPXUKZNETI-QGOAFFKASA-N	466.588	3.463	10	50	JGCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	1185897	JMPYIOPFPDEMTC-GZTJUZNOSA-N	473.279	3.057	10	50	JGCA	
CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)c1	1154657	RDIUGOGOMYDSEF-RIYZIHGNSA-N	478.242	3.062	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1	15798978	UAVRKCKKZNLYJW-UHFFFAOYSA-N	465.687	3.440	10	50	JGCA	
Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)c(C)c1	693785	AAVBPWDVBYWZHI-XNTDXEJSSA-N	490.379	3.327	10	50	JGCA	
CN(C)C1CCN(Cc2cc(I)cc(I)c2O)CC1	242305032	YUFDLWINHODFJT-UHFFFAOYSA-N	486.135	3.127	10	50	JGCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)Nc1ccccc1	2324072	ZXZXIEMSMKHZHH-JHBCHSCWSA-N	479.583	3.422	10	50	JGCA	
COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c(O)c1	15067891	DLGPYZMYGRASEP-HXUWFJFHSA-N	455.584	3.491	10	50	JGCA	
COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C(=O)O)cc1OC	1125652	NDSUZYALHJTVFO-UHFFFAOYSA-N	450.403	3.044	10	50	JGCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	101623050	GJBKHERUHLYHAT-HBMCJLEFSA-N	468.421	3.290	10	50	JGCA	
COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc(I)c1O	23634255	LTHZLPRXBDYBMI-AUWJEWJLSA-N	464.259	3.084	10	50	JGCA	
CC[C@]12C=CCN3CC[C@]4(c5cc(Cc6cc7c(cc6OC)N(C)[C@H]6[C@@]78CCN7CC=C[C@](CC)([C@H]78)[C@@H](OC(C)=O)[C@@]6(O)C(=O)OC)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32	239073257	GTYHMLPTHUKXMG-OITCMWNFSA-N	925.089	3.187	10	50	JGCA	
CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](CC(C)C)(C(=O)O)N[C@H]2c1cc(Br)ccc1O	248160477	GSEQTUNUCZMITJ-GRXQJBFDSA-N	467.360	3.070	10	50	JGCA	
Cc1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	16266196	SETHMFTWFRAPAW-HAHDFKILSA-N	490.585	3.351	10	50	JGCA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC	101145629	NGRYVPMDRVOYNT-YTFSRNRJSA-N	483.476	3.399	10	50	JGCA	
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C(=O)NC2=S)cc1	2883970	FSKQIVCGNJSIHC-OQLLNIDSSA-N	489.347	3.306	10	50	JGCA	
CC(C)[C@H](NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21)C(=O)O	1775972416	ZLIUGHKOZTYKEI-UPVQGACJSA-N	460.534	3.014	10	50	JGCA	
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3ccc(C)cn3c2=O)SC1=S	2359157	MBLIZSYWPRKVMV-OKSBFYSISA-N	471.652	3.145	10	50	JGCA	
CC[C@]1(C2CCN(Cc3ccc(OC)cc3O)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O	12149414	CEGUEKLWMCONCY-KDYSTLNUSA-N	495.576	3.153	10	50	JGCA	
COCCNC(=O)c1nn(CCC(C)C)c2c1CN(Cc1ccc3c(c1)CCCN3C)CC2	14531036	BAKWEIPNFQHCGU-UHFFFAOYSA-N	453.631	3.246	10	50	JGCA	
C[C@@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1	254304275	WYWFLJVRAQFHEZ-SUBKYJBBSA-N	470.620	3.311	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC	6395754	DCVCWVIUPSBWHO-GZTJUZNOSA-N	459.549	3.337	10	50	JGCA	
O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217768355	KHIIZBPXZZRQQA-FQEVSTJZSA-N	499.523	3.120	10	50	JGCA	biogenic
CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N(C)C1=O	1184355	FNOBAFYTUXXVPZ-UHFFFAOYSA-N	474.267	3.370	10	50	JGCA	
COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)cc1OC	3865645	NXPWCDPTKZLZOM-HKWRFOASSA-N	472.588	3.321	10	50	JGCA	
C[C@@H](Oc1ccc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)cc3)C2=O)cc1)C(=O)O	15821344	AXPXVTXZVICJFY-HPUUJOOBSA-N	459.252	3.172	10	50	JGCA	
O=C(C[C@@H](c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217738470	PLRAXRBRZCYMKK-FQEVSTJZSA-N	496.523	3.240	10	50	JGCA	biogenic
COCc1nnc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)s1	1772500455	DSDBJJWEFRCPNA-HSZRJFAPSA-N	488.573	3.425	10	50	JGCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1	1296169	VTNACYNVJADIQP-AQTBWJFISA-N	471.652	3.002	10	50	JGCA	
C[C@@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)O	2978678	RFCJEERFGJFOOE-LKBVRNOZSA-N	475.320	3.132	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1	2921065	LOBRYWLEAXZXRY-FQWPPLDYSA-N	461.587	3.173	10	50	JGCA	
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12	16267114	OFSVWFUAKVSEPA-MOSHPQCFSA-N	476.558	3.074	10	50	JGCA	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3Cl)CC2)cc1	12382303	WGBCRBABCUXTDG-UHFFFAOYSA-N	496.029	3.011	10	50	JGCA	
CCOC(=O)c1c(C)sc(-c2c(-c3ccc(F)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c1O	12413799	WQBJYKLHYFTPIF-UHFFFAOYSA-N	457.483	3.291	10	50	JGCA	
O=C1/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1F	14356618	MXLNZSGUWRMKPL-JGWKNBOWSA-N	488.587	3.131	10	50	JGCA	
COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1	6023464	XLTZZQLGXAKRIF-QGZVFWFLSA-N	475.441	3.368	10	50	JGCA	
COc1ccc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1	16215607	VQDZGCPIKPPMRS-UHFFFAOYSA-N	450.289	3.094	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1	2947441	DACLMFKFCGEXJG-UHFFFAOYSA-N	454.548	3.365	10	50	JGCA	
CCN(CC)CCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1775970682	BCJRDHDCVGCKJI-SANMLTNESA-N	459.594	3.246	10	50	JGCA	
CN(C)c1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2CCO)cc1	8663747	QNSNNHHQMVNWOG-BJMVGYQFSA-N	461.303	3.230	10	50	JGCA	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1	2284124	FYZBCECBJSFZPX-RGVLZGJSSA-N	486.436	3.359	10	50	JGCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccccc1F	658041	RSXWPXCPCYBZIG-UHFFFAOYSA-N	479.327	3.480	10	50	JGCA	
CCN(CCO)C(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S	2324073	HRLIMDJGFYDLBS-QINSGFPZSA-N	457.415	3.271	10	50	JGCA	
CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	1748981	FMNMDSIAWIAMIN-LPJIALBHSA-N	455.355	3.472	10	50	JGCA	
COc1cc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O	8770071	BJOZHLNEJINALC-NTUHNPAUSA-N	461.268	3.351	10	50	JGCA	
O=C1/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	2347280	KKPXFBIRBBVHIA-ZCQLHAAUSA-N	468.560	3.280	10	50	JGCA	
Cc1cc(C)n(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	1775972266	VZISBTDYKLWQMD-MHZLTWQESA-N	482.588	3.418	10	50	JGCA	
CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12	14944142	XEDGYKMVHBXKDM-VEYWIMSWSA-N	494.573	3.490	10	50	JGCA	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)N=C2O)c2ccccc21	8815661	CKTAOFKRWUQGPT-CPNJWEJPSA-N	452.511	3.039	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OC	1211705	PHEYBQCCNMGQON-RIYZIHGNSA-N	475.295	3.450	10	50	JGCA	
COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O	2308644	RPIPYQIKPPUSBN-WJDWOHSUSA-N	456.549	3.056	10	50	JGCA	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N=C2O)c2ccccc21	2993525	RGNKHROAVWPUAI-DEDYPNTBSA-N	460.490	3.219	10	50	JGCA	
Cc1cccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(N4CCOCC4)c(Br)c3)C2=O)c1	16193536	INPWMJASPLSBJN-GHRIWEEISA-N	485.338	3.173	10	50	JGCA	
C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21	16267242	KIHMDQIEWYZRKI-OJSPLJLUSA-N	474.517	3.297	10	50	JGCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2ccccc21	16731971	FNXMESCNNDLUFG-VZCXRCSSSA-N	495.582	3.335	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc([N+](=O)[O-])c1O	12363384	FZVYSHDEMGTZAJ-WEVVVXLNSA-N	468.274	3.447	10	50	JGCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	15722646	QGBWVESLDVBJKO-HKWRFOASSA-N	462.487	3.066	10	50	JGCA	
COc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccs3)CC2)c1O	299770404	SXTZQEMYCNARLA-OAQYLSRUSA-N	455.624	3.409	10	50	JGCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S	1464550	VQSOHBCOFWHKJD-XUMLYMLNSA-N	491.642	3.409	10	50	JGCA	
O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1	6997652	JAZMQVAPMQYGSY-YVLHZVERSA-N	478.258	3.054	10	50	JGCA	
COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	6232874	HAHRBZRIYDLWMY-QPHMKDBKSA-N	494.519	3.377	10	50	JGCA	
CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)NCCN1CCN(C(=O)c2ccccc2)CC1	101152964	GRPDVNKGNJYSDS-NKFKGCMQSA-N	488.617	3.340	10	50	JGCA	
COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2	14532335	NZHKLJDZJVIZES-UHFFFAOYSA-N	487.000	3.319	10	50	JGCA	
CCOC(=O)[C@@H]1[C@@H](c2ccc(N(CC)Cc3ccccc3)cc2)NC(=O)N[C@]1(O)C(F)(F)F	239358463	NJFALYBTULVSER-NNMXDRDESA-N	465.472	3.497	10	50	JGCA	
O=C(COc1ccc(NC2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1)N1CCOCC1	1059224	DYKFKSCMKBIILQ-UHFFFAOYSA-N	456.498	3.311	10	50	JGCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)cc1	1154273	KDHXJYPLXQNLFN-NTEUORMPSA-N	462.243	3.226	10	50	JGCA	
O=C(COc1ccc(/C=C2/C(=O)NC(=S)N=C2O)cc1Br)Nc1ccccc1	1116517	XCWVVSBVAYOONO-UHFFFAOYSA-N	460.309	3.221	10	50	JGCA	
O=C1/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	1300126	OFWHLUBQVWPLIV-FMNVXAMXSA-N	468.560	3.280	10	50	JGCA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCc2nc[nH]c2C1	888104744	KHTMPUQCTLSUEG-UHFFFAOYSA-N	464.529	3.272	10	50	JGCA	
COC(=O)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1	1203476	PJXKDGZHTOIVGT-XNTDXEJSSA-N	459.321	3.375	10	50	JGCA	
CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)CC1	9472484	INCORPDZXUAKIC-KGENOOAVSA-N	466.519	3.308	10	50	JGCA	
CCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)s1	12032402	GRGHLUXCXYPPJM-GXDHUFHOSA-N	494.620	3.356	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCOCC3)nc12	1189460	UESFPYZIMOMLCA-RGEXLXHISA-N	478.599	3.241	10	50	JGCA	
COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253411960	PKVRXOKHAKYJJS-SFHVURJKSA-N	475.501	3.154	10	50	JGCA	
CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OC)cc3)c3ccccc32)SC1=S	16729580	PCJYRMLTKJNEGS-VXPUYCOJSA-N	495.582	3.440	10	50	JGCA	
COCCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S	32670978	OXJWMXJURLALML-FOWTUZBSSA-N	456.549	3.137	10	50	JGCA	
COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2)cc1	2503803	BMNISQVHUGKHNB-UHFFFAOYSA-N	463.533	3.351	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1	2977594	ZRYHKQDVXYYTQH-UHFFFAOYSA-N	460.939	3.338	10	50	JGCA	
COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cc(OC)ccc2O)CC3)o1	14961647	KGNUAWCVPVMVDD-OAQYLSRUSA-N	497.596	3.307	10	50	JGCA	
Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1	1137660	BLNFZSSIYVEVCO-ZHZULCJRSA-N	491.642	3.156	10	50	JGCA	
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413350	ARIWRLFOKUEJAE-GOSISDBHSA-N	483.517	3.228	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OC	1195554	GBMATOMSDMGENE-RIYZIHGNSA-N	492.269	3.283	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)CC2)cc1	16156505	QOMFHPLPGDPDMV-UHFFFAOYSA-N	495.601	3.248	10	50	JGCA	
CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(N4CCOCC4)cc3OC)C2=O)cc1	1153989	VSXCJDGOPHNHSK-XSFVSMFZSA-N	451.479	3.437	10	50	JGCA	
CCOc1cccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)c1	1203858	RWIUMWJMMZHZBY-UKTHLTGXSA-N	468.272	3.114	10	50	JGCA	
O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2ccc(Br)cc2)C1=O	2452110	XCVAABONCQYFML-YPKPFQOOSA-N	460.334	3.318	10	50	JGCA	
COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)o2)c1	16160952	SXTCWAHGVQZRGL-MOSHPQCFSA-N	465.487	3.187	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N3C[C@H](C)C[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	2375937	VBCSQZXFUHKFEY-QIWHAVBOSA-N	472.636	3.333	10	50	JGCA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1	1245269	HFCOJAPYNVMCAA-HKWRFOASSA-N	492.626	3.283	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NC1=NCCS1	1185150	KOVOTTFNMAEFRF-XFXZXTDPSA-N	456.412	3.259	10	50	JGCA	
O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	3214570	ABIRCORJMDMRBZ-WFSQQTBHSA-N	450.519	3.243	10	50	JGCA	
C[C@H]1CC[C@H](C)N1CCN1CCN(C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)CC1	729595033	WFZLASIEBVJGDJ-PMACEKPBSA-N	497.606	3.242	10	50	JGCA	
O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	100334312	GJBKHERUHLYHAT-ACRUOGEOSA-N	468.421	3.290	10	50	JGCA	
COc1ccc(N2C(=O)N=C(O)/C(=C\c3cc(Br)ccc3OCC(=O)O)C2=O)cc1	20149355	QXVKCSAOYFBFKT-OQLLNIDSSA-N	475.251	3.428	10	50	JGCA	
O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1cccc2nsnc12	20533724	MBBNMNLPSIASJD-UHFFFAOYSA-N	472.573	3.244	10	50	JGCA	
CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl	12650411	AHPGBNLPIOIELX-UHFFFAOYSA-N	486.421	3.361	10	50	JGCA	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1	1181766	BTQPZYACONNFIN-LICLKQGHSA-N	496.264	3.415	10	50	JGCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N3C(=O)C(=O)c4cc(C)cc2c43)S1	9851216	QWCBLFNUHCJPQT-UHFFFAOYSA-N	475.569	3.393	10	50	JGCA	
CC[C@]1(C2CCN(Cc3ccccc3O)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O	11816005	AQCPDNQHZAYBTQ-RXFWQSSRSA-N	465.550	3.145	10	50	JGCA	
CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc2ccccc2c1	16393650	UZSACZFQMUJHTE-UHFFFAOYSA-N	467.591	3.208	10	50	JGCA	
Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)c1C	1154140	ZMLFPUMEXXYUEF-MDWZMJQESA-N	462.243	3.280	10	50	JGCA	
COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253401313	FNGKZMWGQWDDGA-LJQANCHMSA-N	453.491	3.220	10	50	JGCA	biogenic
Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2O)C(C)C)on1	2325853682	YVNAVEGFYPGDCV-XQBPLPMBSA-N	498.605	3.138	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)cc1	4001773	HMYCCXRTSBXJJM-UHFFFAOYSA-N	451.548	3.458	10	50	JGCA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCCOc1ccccc1	8952551	YYBXUEOHNCQAIU-UHFFFAOYSA-N	489.322	3.349	10	50	JGCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)cc1	1155054	QZDDADBGOVIYGU-NTEUORMPSA-N	478.242	3.062	10	50	JGCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)C[C@@H]2c2ccccc2O)n1	13121799	OXTOCLMDIBMDEE-MRXNPFEDSA-N	451.439	3.223	10	50	JGCA	
O=C(CSc1nccs1)NS(=O)(=O)c1cc(Br)ccc1Br	1875252533	KYXDAUQIQDULCZ-UHFFFAOYSA-N	472.205	3.265	10	50	JGCA	
CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(I)c1OCC	1134292	XOBZWTDLYNCEKV-KPKJPENVSA-N	493.344	3.374	10	50	JGCA	
COCCCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S	2286124	ACCCDSZUAUEYJD-JXAWBTAJSA-N	472.636	3.477	10	50	JGCA	
COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	12378013	GWUMDEBGMVKGQT-ZHZULCJRSA-N	470.572	3.339	10	50	JGCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	9012304	JBCSJPDDCQAKCW-UNOMPAQXSA-N	452.448	3.308	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccccn3c2=O)SC1=S	8817466	LHOFMWOBLOATAM-CNTTZWEVSA-N	458.609	3.024	10	50	JGCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@H]3[C@H](C(C)=O)N21	245254755	BTGSXHANEPLYNO-YCZSINBZSA-N	452.894	3.336	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1	16676173	GIZCJKSYCLJZDH-UHFFFAOYSA-N	465.687	3.440	10	50	JGCA	
C[C@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)O	2978676	RFCJEERFGJFOOE-UJFYRASASA-N	475.320	3.132	10	50	JGCA	
CCOC(=O)N1CCC(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1	888103902	ITHLXBVFCBWRBL-UHFFFAOYSA-N	499.571	3.311	10	50	JGCA	
CCOc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(OCC(=O)O)c(OCC)c3)C2=O)cc1	16246962	AGLXRXHIUKBHBW-BOPFTXTBSA-N	454.435	3.454	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	33447889	LHOFMWOBLOATAM-FNBYNPPRSA-N	458.609	3.024	10	50	JGCA	
CCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(I)c(O)c(OC)c2)C1=O	15837581	XNJAVNOJBMVIQQ-JYRVWZFOSA-N	492.269	3.234	10	50	JGCA	
COC(=O)C[C@@H](c1cc2ccccc2nc1O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253623880	RRTWBTIWOBEDPG-SFHVURJKSA-N	490.512	3.465	10	50	JGCA	biogenic
CNc1cc(N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)ccc1[N+](=O)[O-]	9971637	HMLXDECMHAJHFT-UHFFFAOYSA-N	461.327	3.160	10	50	JGCA	
CCC[C@]1(C2CCN(Cc3cccc(OCC)c3O)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O	11880994	HPVSLFULVWGRIP-CJFMBICVSA-N	459.587	3.273	10	50	JGCA	
O=C(C[C@@H](c1c(O)n2ccccc2nc1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1	230454779	RNLOLYXOAVCTGR-GOSISDBHSA-N	451.523	3.224	10	50	JGCA	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(I)c1	1153686	YCGWIEXOQPJPHC-WUXMJOGZSA-N	468.634	3.317	10	50	JGCA	
O=C(O)COc1ccc(Br)cc1/C=C1/C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)N=C1O	20166466	DBKXUCKOKVHLLG-VGOFMYFVSA-N	490.222	3.327	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	653644	PVNMXRCZZJZTHX-IGSWSUAKSA-N	486.597	3.346	10	50	JGCA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	8871927	OAHBPJDICLGKSG-MRXNPFEDSA-N	490.412	3.268	10	50	JGCA	
Cc1cccc(OCC2=NN3C(=N)/C(=C\c4ccc(OS(C)(=O)=O)cc4)C(=O)N=C3S2)c1	16265580	NGKGPPUUYQLIOB-CDLNYGKDSA-N	470.532	3.032	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1CCc1ccccc1	100137667	XEEDXIZDTUTCLW-RJGXRXQPSA-N	451.478	3.420	10	50	JGCA	
CCOc1cc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)ccc1OS(C)(=O)=O	15855883	YDGDIEWCQIOYAD-GJXXPDGXSA-N	484.559	3.400	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)NCCc3ccccc3)C2=O)cc(OC)c1OC	11852883	ZOZCSCYGFRFGCT-CPNJWEJPSA-N	472.588	3.273	10	50	JGCA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	239203221	RZEDWAPLUVAYTG-BDTNDASRSA-N	498.447	3.299	10	50	JGCA	
CCOc1ccc([C@@H]2C[C@@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1	1775965051	SMKOTGQTXIVCHL-NHTMILBNSA-N	456.608	3.471	10	50	JGCA	
COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1OC	3865666	PXXQGCNXIUPISF-QNGOZBTKSA-N	486.615	3.316	10	50	JGCA	
O=C(O)COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl	2049422703	HDYNQLDBCTVPHC-UHFFFAOYSA-N	451.287	3.288	10	50	JGCA	
O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1	1176338	LEIPHUOHPQDBGQ-UHFFFAOYSA-N	453.321	3.216	10	50	JGCA	
O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cccc(S(=O)(=O)O)c3c2O)cc1	4416134	BKUZYERIGBKFLS-ISLYRVAYSA-N	453.410	3.362	10	50	JGCA	
CCCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	39716299	HATZIGQXXXCIMR-VOSWBJTRSA-N	458.609	3.228	10	50	JGCA	
COC(=O)C[C@@H](c1ccsc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253414939	ZDBIWLDHTXEKOO-NRFANRHFSA-N	484.574	3.433	10	50	JGCA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1cnc[nH]1	888105023	UTWGKKWFHUVMRO-UHFFFAOYSA-N	452.518	3.046	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3nccs3)C2=O)cc(OC)c1OC	2197856	APOSZQDQRUAFAU-GXDHUFHOSA-N	465.578	3.399	10	50	JGCA	
CCOC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=S)N=C2O)cc1OC	15722918	KIWTZUAADZUNSU-MHWRWJLKSA-N	458.467	3.448	10	50	JGCA	
COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1O	15822245	YZEWYKXIRPIKNL-SDQBBNPISA-N	451.273	3.134	10	50	JGCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1	2730546	STFYRZFAWMPFLO-LICLKQGHSA-N	473.279	3.057	10	50	JGCA	
COC(=O)[C@H](CC(C)C)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1775968466	IBLDDAYUQJEIED-HFZDXXHNSA-N	488.588	3.492	10	50	JGCA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=N1	16700008	ZIZYMASSPIYEST-YMFQVDJJSA-N	467.616	3.314	10	50	JGCA	
CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCN(CCO)CC2)c1O	20109630	UGZXBLCZBUCFHO-UHFFFAOYSA-N	465.575	3.448	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4ccccn4)c4ccccc34)[C@@H]21	888090711	PEEAZRSUOSCCIX-AREMUKBSSA-N	451.530	3.500	10	50	JGCA	
CC[C@H](C)Oc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	1139695	YHHKFCPGLCHVQU-JTQLQIEISA-N	488.347	3.076	10	50	JGCA	
CCOc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)ccc1OS(C)(=O)=O	15837942	HDZKBSROLKESHI-LFSVSOHWSA-N	484.559	3.286	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12	8872458	WWKMLQYDPQNIEK-FJTVUNFRSA-N	472.636	3.474	10	50	JGCA	
COc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C)C2=O)cc1	16729610	CJZBBJCOHQASKA-GZTJUZNOSA-N	452.561	3.455	10	50	JGCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N21	247915485	BAGLFPZJZXODHC-YJSIEXFISA-N	474.513	3.429	10	50	JGCA	
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCOCC3)N(Cc3cccc(OC)c3O)C2)cc1	12165352	UAZODTRSVAHZHM-RTWAWAEBSA-N	458.580	3.003	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)O	2973071	YJPCBXKFZPSKMO-YRNVUSSQSA-N	481.313	3.297	10	50	JGCA	
O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4ccccc4O)S3)CC2)S/C1=C\c1ccccc1O	16448983	PVZUSEVTCAIUJH-AXPXABNXSA-N	492.582	3.356	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(OC)c3)S(=O)(=O)c3ccccc3)CC2)cc1	15919420	KBCGATBLWXAOSP-UHFFFAOYSA-N	495.601	3.248	10	50	JGCA	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101165346	FEWAORISZYGSDB-YTFSRNRJSA-N	467.477	3.386	10	50	JGCA	
CCOc1ccc([C@@H]2C[C@@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1	1775965053	SMKOTGQTXIVCHL-XWGVYQGASA-N	456.608	3.471	10	50	JGCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21	13775433	HNBJEIGFAYWREY-ZCXUNETKSA-N	453.545	3.455	10	50	JGCA	
Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C	2814097	KBBKLRWVHBMSDT-VXLYETTFSA-N	487.468	3.496	10	50	JGCA	
COC(=O)C[C@@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1coc2ccccc2c1=O	409414459	WJBFUWFRQDAAQH-GOSISDBHSA-N	491.496	3.318	10	50	JGCA	
O=C(C[C@H](c1ccc(Cl)cc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	206246171	AUMSCIMBCFZKEP-GOSISDBHSA-N	479.920	3.346	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1cccs1	1168071	GFGFGQPNPQCFFK-VLOXRPPESA-N	497.642	3.412	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1O	1214802	CDLDUGHRSNFQKV-VGOFMYFVSA-N	492.269	3.289	10	50	JGCA	
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3c(C)cccn3c2=O)SC1=S	2273130	ITUXBLXIVPAVIP-VVZNPABPSA-N	471.652	3.145	10	50	JGCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	9310846	HGNDEUJASSLWOX-OQLLNIDSSA-N	473.279	3.141	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)CC2)cc1	1151213	SZCLDAGYUXBRJW-UHFFFAOYSA-N	472.394	3.117	10	50	JGCA	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1	2975162	TXJUBEMYOHMQKR-XYOKQWHBSA-N	451.287	3.288	10	50	JGCA	
CC[C@]1(C2CCN(Cc3cccc(OC)c3O)CC2)NC(=O)N(CCc2scnc2C)C1=O	12122808	WXGMJIIHABJEFE-XMMPIXPASA-N	472.611	3.321	10	50	JGCA	
COc1ccc(N2CCN(C[C@@H](O)COc3c(F)cc(Br)cc3F)CC2)cc1	20109642	LECQPLFRADGBCF-MRXNPFEDSA-N	457.315	3.298	10	50	JGCA	
CC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21	252054540	CPIOMSQHTINNCB-SRCYTUNASA-N	460.486	3.238	10	50	JGCA	
COC(=O)C1CCN(C(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)CC1	1775968547	PYPLQUNHWKQUIK-AREMUKBSSA-N	486.572	3.200	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)cc1	6354113	LOBRYWLEAXZXRY-QFVBLGFASA-N	461.587	3.173	10	50	JGCA	
CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3CC)C2=O)ccc1O[C@H](C)C(=O)O	12363643	JSXMJFPMOCAMOT-MTOJCTJASA-N	468.531	3.331	10	50	JGCA	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(O)cc1O	1198634	AQMJESKJUYMLEH-VZUCSPMQSA-N	453.701	3.345	10	50	JGCA	
CN1CCc2cc(CNC3CCN(c4ccc(C(=O)N5CCC[C@@H](CO)C5)cc4)CC3)ccc21	299766589	DFMGZGDYSGXNMF-JOCHJYFZSA-N	462.638	3.282	10	50	JGCA	
COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1	101833385	WCPFLZCOOBMPCS-BDTNDASRSA-N	453.450	3.390	10	50	JGCA	
COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413354	AUVADFYWDITIAO-IBGZPJMESA-N	453.491	3.220	10	50	JGCA	
CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OCC)c3)C(=O)NC2=S)cc1	6508351	VNXULTMADYZUBU-IIMQCXAKSA-N	484.530	3.167	10	50	JGCA	
C/C(NCCCN1CCOCC1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	100552729	YRYACSYHFANNIB-DTQAZKPQSA-N	453.490	3.147	10	50	JGCA	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1	4132638	KDARGBDUZZGLIR-DEOSSOPVSA-N	485.631	3.455	10	50	JGCA	aggregator
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1	1767759	UQYPEJMTAKTZIV-YVLHZVERSA-N	456.501	3.344	10	50	JGCA	
O=C(O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl	2306467	QZCYEPSXFMAEHS-LFYBBSHMSA-N	453.209	3.262	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(N3CCOCC3)nc12	33247659	UESFPYZIMOMLCA-XMHGGMMESA-N	478.599	3.241	10	50	JGCA	
COc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18067073	FEWAORISZYGSDB-VABKMULXSA-N	467.477	3.386	10	50	JGCA	
O=C(C1=CN(c2cccc(Br)c2)c2cc(F)ccc2S1(=O)=O)N1CCOCC1	263615809	FHGQTAXZNPFSHD-UHFFFAOYSA-N	467.316	3.214	10	50	JGCA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1	13774892	DDZXGHMLQMIUTD-GOOXQAOHSA-N	491.613	3.263	10	50	JGCA	
CCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	19708538	HDEOGWDCSDCESU-SILNSSARSA-N	491.642	3.238	10	50	JGCA	
CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	14010721	CLNPZYRUTULEDM-GZTJUZNOSA-N	487.306	3.366	10	50	JGCA	
CCOc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC	16671383	GCVKREBDCQVTBZ-GDNBJRDFSA-N	464.259	3.160	10	50	JGCA	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1	2878835	CXPWRYXRAKEOBW-UKTHLTGXSA-N	468.272	3.114	10	50	JGCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S	16805516	YSKOFZYICHXANX-VXPUYCOJSA-N	467.572	3.198	10	50	JGCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S	8779022	QEIUOMASCCBLGX-ZSRMJVKVSA-N	452.561	3.061	10	50	JGCA	
COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)o2)cc1	25581051	HBVNUBMFAUSHFA-FBJMNJBLSA-N	463.558	3.122	10	50	JGCA	
COc1ccc2c3c(n(-c4ccc(C(=O)NCC(=O)O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O	824519526	XOHGPRBTOQOGLW-UHFFFAOYSA-N	484.464	3.034	10	50	JGCA	biogenic
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	2900316	VWDRJNJTSLAFRK-UHFFFAOYSA-N	478.464	3.105	10	50	JGCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccccc1C	8951809	VFKUUIBAEFIXLP-UHFFFAOYSA-N	489.322	3.363	10	50	JGCA	
O=C(O)c1ccccc1/N=N/c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12	4428469	OJWUCETZRVOXJF-VHEBQXMUSA-N	452.422	3.152	10	50	JGCA	in-vitro
COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccc(OC)c1O)CC2	14534123	WFLMJXKHSZKJGH-UHFFFAOYSA-N	467.566	3.236	10	50	JGCA	
COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1	16667173	WCPFLZCOOBMPCS-FKBYEOEOSA-N	453.450	3.390	10	50	JGCA	
O=C(O)CC[C@H](C(=O)O)N1C(=O)/C(=C\C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S	32620506	CSOHAXDLWXFPFP-WNUBXVSFSA-N	456.885	3.237	10	50	JGCA	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O	15659243	OPXRHKNVHULYIC-SDQBBNPISA-N	451.660	3.483	10	50	JGCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1C	2972350	ZVTBODMJBCYUMV-OVCLIPMQSA-N	473.279	3.196	10	50	JGCA	
CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1	9339730	WTSYYCPHHPSDJS-JZJYNLBNSA-N	461.653	3.069	10	50	JGCA	
O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O	4098737	YMGFTDKNIWPMGF-UCPJVGPRSA-N	494.452	3.343	10	50	JGCA	biogenic,in-vitro
CC[C@@]1(C2CCN(Cc3ccccc3O)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O	11816002	AQCPDNQHZAYBTQ-IBVKSMDESA-N	465.550	3.145	10	50	JGCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S	1814642	QEIUOMASCCBLGX-CPZHOGDASA-N	452.561	3.061	10	50	JGCA	
COCC(=O)Nc1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2c(c1)nc(C1CCC1)n2C	12151418	JZSHGQHLHOTXKG-UHFFFAOYSA-N	491.592	3.397	10	50	JGCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Br)c1O	22146005	IKYBJUVYIXOSFE-NVNXTCNLSA-N	480.340	3.007	10	50	JGCA	
COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253406248	IUFZHAOFAFRGOX-QHCPKHFHSA-N	494.544	3.077	10	50	JGCA	biogenic
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(I)o1	1198657	UZLQMTQEYWGCCO-YRNVUSSQSA-N	458.664	3.369	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O	22135456	KZRXVAIUAWTPDJ-VGOFMYFVSA-N	492.269	3.289	10	50	JGCA	
COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O	22147483	WZKOPJLNIFERRZ-NTUHNPAUSA-N	476.239	3.046	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3C[C@H](C)O[C@H](C)C3)nc12	13424032	WWKMLQYDPQNIEK-DTUWNFAKSA-N	472.636	3.474	10	50	JGCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br	14010761	BAXRXKXIKZADQF-OQLLNIDSSA-N	491.269	3.197	10	50	JGCA	
COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(Cc4ccco4)C3=O)c2C)cc1	16265205	KERQARXPHXIHML-NDENLUEZSA-N	463.515	3.301	10	50	JGCA	
Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccc5c(c4)CCCN5C)CC3)O2)n(C)n1	11785354	LRWQDAYGNUXLRD-JOCHJYFZSA-N	451.615	3.055	10	50	JGCA	
NC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21	1178194	SQCLDDMZZPGKJR-JYRVWZFOSA-N	473.341	3.265	10	50	JGCA	
O=C1[C@@H]2[C@H](c3ccccc3F)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	18249624	NNYTZILOBOTYDW-ACRUOGEOSA-N	486.411	3.429	10	50	JGCA	
Cc1n[nH]c(C)c1CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888103915	KSLVIHRRDJGKFO-UHFFFAOYSA-N	452.518	3.231	10	50	JGCA	
CCCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	34877440	HATZIGQXXXCIMR-UAFQZRAQSA-N	458.609	3.228	10	50	JGCA	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]32)c1O	248125069	UGPXXSSUZPEWDL-PUFAWVJESA-N	452.507	3.029	10	50	JGCA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl	2070334	OOGWFYZIHAHLCZ-FNGUVFISSA-N	467.978	3.128	10	50	JGCA	
O=C1[C@H]2[C@H](C(=O)N1CCc1ccccc1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	101902322	XEEDXIZDTUTCLW-ZRBLBEILSA-N	451.478	3.420	10	50	JGCA	
CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)c1	2980837	TXTNHXMZWIPLMI-OVCLIPMQSA-N	460.895	3.033	10	50	JGCA	
CCCN1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	34877441	HATZIGQXXXCIMR-SBSYXSKNSA-N	458.609	3.228	10	50	JGCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	1822922	VFJHVTPEHBVLAV-HNENSFHCSA-N	471.535	3.029	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCC4CCOCC4)c4ccccc34)[C@H]21	888090846	XLTKMJLAAFRRFJ-SANMLTNESA-N	458.562	3.331	10	50	JGCA	
NC(=O)c1ccc(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1	888104534	AMRQWPRKVKLOSQ-UHFFFAOYSA-N	463.497	3.312	10	50	JGCA	
O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C\NC1CCN(Cc2ccccc2)CC1	2302390	CJBVUQFYHDHPGW-JXAWBTAJSA-N	454.983	3.226	10	50	JGCA	
CCOC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)cc1OC	9892570	CKWOWPXYPWAPBA-GZTJUZNOSA-N	454.435	3.152	10	50	JGCA	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1	16264877	DPNLKIHDSGOAQW-ZHZULCJRSA-N	471.966	3.324	10	50	JGCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S	1747597	NCQDDYGWEYDIIA-LSVCFVEQSA-N	466.588	3.451	10	50	JGCA	
CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	3004673	HNBJEUKMTOOBDX-WJDWOHSUSA-N	474.336	3.370	10	50	JGCA	
CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OC)cc3)c3ccccc32)SC1=S	16729600	NGSUIZHBOGGGLK-HNENSFHCSA-N	481.555	3.050	10	50	JGCA	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)C1	20568919	GDNIZRJQXMQSHV-OKILXGFUSA-N	466.610	3.159	10	50	JGCA	
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	1818257	HQETULVOKDEOCL-MRCUWXFGSA-N	497.598	3.288	10	50	JGCA	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]23)c1O	248125067	UGPXXSSUZPEWDL-GBWYYYKWSA-N	452.507	3.029	10	50	JGCA	
CN(C)CC1CCN(Cc2cc(I)cc(I)c2O)CC1	241371336	MMTFLBZYCGWKOY-UHFFFAOYSA-N	500.162	3.375	10	50	JGCA	
CN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N(C)C1=S	9907601	HXCOMBOZPZNAKW-UHFFFAOYSA-N	489.347	3.325	10	50	JGCA	
O=C(O)COc1ccc(/C=C2/C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1Br	16226138	RBQNQJQTKKRYCK-NTUHNPAUSA-N	461.224	3.125	10	50	JGCA	
O=C(C[C@H](c1c(O)n2ccccc2nc1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1	230454746	RNLOLYXOAVCTGR-SFHVURJKSA-N	451.523	3.224	10	50	JGCA	
CS(=O)(=O)Nc1cc(CNCc2cc(Cl)ccc2O)cc(C(=O)N2CCCCC2)c1	11912316	OHZLADRZZTZHAA-UHFFFAOYSA-N	451.976	3.333	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccccc3)CC2)cc1	15919218	CWAWZPWBWKGQKX-UHFFFAOYSA-N	451.548	3.458	10	50	JGCA	
COc1cc(N2C(=O)N=C(O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)c(OC)cc1Cl	15769055	PGAPWVXNKUNACJ-ONNFQVAWSA-N	477.813	3.486	10	50	JGCA	
Cc1nn(-c2cc(S(=O)(=O)O)ccc2Cl)c(O)c1N=Nc1ccc(S(=O)(=O)O)cc1	254849024	MDKRPZMPLVUDHH-UHFFFAOYSA-N	472.888	3.449	10	50	JGCA	
Cc1ccn(-c2cccc(C(=O)OCC(=O)c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)c2)n1	1322087799	HZVOMSPJMQBRLQ-UHFFFAOYSA-N	492.557	3.275	10	50	JGCA	
COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253401309	FNGKZMWGQWDDGA-IBGZPJMESA-N	453.491	3.220	10	50	JGCA	biogenic
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccs2)ccc1O	6142955	BFQNGEMEXPZHMB-CQSZACIVSA-N	451.444	3.421	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1F	8965446	NDUQITWCPWKJJR-FGGAIWKESA-N	465.550	3.003	10	50	JGCA	
COC(=O)C[C@H](c1cc2ccccc2nc1O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253623879	RRTWBTIWOBEDPG-GOSISDBHSA-N	490.512	3.465	10	50	JGCA	biogenic
O=C1NC(=S)N=C(O)/C1=C\c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1	20030289	OZMYVYGBAUTESX-UHFFFAOYSA-N	461.293	3.481	10	50	JGCA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1	2230191	MEEHRTVMIGIUEV-QRRLJDDNSA-N	459.571	3.139	10	50	JGCA	
CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)cc(I)c1O	15010760	QBWBSMVTBWNVSO-WQLSENKSSA-N	465.334	3.243	10	50	JGCA	
O=C1N=C(O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12	17138211	YFYLHHVFKJPHSF-MOSHPQCFSA-N	460.490	3.113	10	50	JGCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)c(C)c1	1211035	DZJSYRNFNCFAKD-XYOKQWHBSA-N	452.273	3.332	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCc4ccccc4)c3=O)CC2)cc1	11913161	HQKYMYCKYKHKAL-UHFFFAOYSA-N	488.588	3.330	10	50	JGCA	
CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)c(O)c1	13633981	QOVNZWROVBIKQY-BOPFTXTBSA-N	477.302	3.304	10	50	JGCA	in-vivo
Cc1ccc(CN2C(=O)/C(=C/c3c(NCCO)nc4c(C)cccn4c3=O)SC2=S)cc1	16713753	VREAIUPPAQBYLJ-PDGQHHTCSA-N	466.588	3.117	10	50	JGCA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)c1cc(F)c(F)cc1Cl	2906554	TYYGMVKGZVWJQM-UHFFFAOYSA-N	464.808	3.280	10	50	JGCA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	2990668	PKRIKUXGMIAAJK-FCKOQQNDSA-N	491.613	3.261	10	50	JGCA	
COC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(Cc1ccccc1O)C2	14998222	QWKYCNSGTDOUGJ-UHFFFAOYSA-N	486.615	3.320	10	50	JGCA	
COCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S	1820244	GYIPHPATLFUAQS-ATVHPVEESA-N	470.576	3.446	10	50	JGCA	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Cl	2979970	TUYLUTBOYPYCOK-AWNIVKPZSA-N	495.738	3.397	10	50	JGCA	
O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c([N+](=O)[O-])c1	95531961	SPBHKIKKXSVCFK-ACRUOGEOSA-N	486.411	3.429	10	50	JGCA	
CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)cc1	19739726	NZHSZIZFTNUXFS-OAQYLSRUSA-N	476.625	3.439	10	50	JGCA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1	33939568	UXNMUZTUUUKWAU-CKNGIZQFSA-N	467.616	3.316	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OC	22135429	IEEQZQQLZAOYNC-AWNIVKPZSA-N	476.239	3.041	10	50	JGCA	
CC(C)NS(=O)(=O)c1cc(NCc2ccccc2O)cc(C(=O)NCc2cn3ccccc3n2)c1	14751528	KOXREGWBVWTDAO-UHFFFAOYSA-N	493.589	3.269	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3F)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	138130396	NNYTZILOBOTYDW-PWRODBHTSA-N	486.411	3.429	10	50	JGCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)OC)C2=O)cc1	9260063	CVUNTAUMCRKCGU-BOPFTXTBSA-N	487.306	3.230	10	50	JGCA	
COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)cc1	20149321	ORACNFSFKCAQQN-VGOFMYFVSA-N	488.836	3.105	10	50	JGCA	
CC[C@@]1(C2CCN(Cc3cccc(OC)c3O)CC2)NC(=O)N(CCc2scnc2C)C1=O	12122796	WXGMJIIHABJEFE-DEOSSOPVSA-N	472.611	3.321	10	50	JGCA	
COc1ccc(O)c(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)c1	299772459	YMNVJXMACBLKJV-QFIPXVFZSA-N	455.624	3.409	10	50	JGCA	
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S	1834645	VFHNAACWHVHPCW-VXPUYCOJSA-N	467.572	3.280	10	50	JGCA	
O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1CCO	16474889	WRPQDUOLXPDYII-VMPITWQZSA-N	463.231	3.072	10	50	JGCA	
COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N=C(O)N(c4ccc5c(c4)OCO5)C3=O)c2C)cc1	13785823	ZWSWPQJCIDCQTL-JAIQZWGSSA-N	487.468	3.480	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc(OC)c1OC	2451746	KVBVGJYGNKNLLL-LICLKQGHSA-N	488.543	3.251	10	50	JGCA	
CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	1748977	FMNMDSIAWIAMIN-IBPBOOLHSA-N	455.355	3.472	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)SC1=S	2672010	LIHQFEOTPKPANO-UNOMPAQXSA-N	496.614	3.471	10	50	JGCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)cc1	9311417	ZSTJPHFKESTKJQ-ZSOIEALJSA-N	461.268	3.228	10	50	JGCA	
O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCCC(=O)N(CCO)c1ccccc1	2960533	UOWNLIFLLZTHNZ-ZHZULCJRSA-N	470.572	3.422	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)c(O)c1	1767932	LZVOLMPEQHQNLD-IUXPMGMMSA-N	472.500	3.049	10	50	JGCA	
COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cc(OC)ccc2O)CC3)o1	14961643	KGNUAWCVPVMVDD-NRFANRHFSA-N	497.596	3.307	10	50	JGCA	
COc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1	239038960	FEWAORISZYGSDB-ZRBLBEILSA-N	467.477	3.386	10	50	JGCA	
O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	8435055	TTWRZZPAKUKQGA-WFSQQTBHSA-N	450.519	3.243	10	50	JGCA	
COc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Br)c1OCc1ccc(C(=O)O)cc1	1135079	RAKQIXZMEONPSE-UHFFFAOYSA-N	491.319	3.490	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(F)c([N+](=O)[O-])c1	169618123	SPBHKIKKXSVCFK-PWRODBHTSA-N	486.411	3.429	10	50	JGCA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	96850544	RZEDWAPLUVAYTG-FKBYEOEOSA-N	498.447	3.299	10	50	JGCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@@H]3[C@H](C(C)=O)N21	245254648	BTGSXHANEPLYNO-MNAPGUCWSA-N	452.894	3.336	10	50	JGCA	
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253413168	TZTOYOMIBCFYTD-SFHVURJKSA-N	483.517	3.228	10	50	JGCA	biogenic
COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)CC2)cc1	916385	WGBMNPZLTISPHX-UHFFFAOYSA-N	465.575	3.483	10	50	JGCA	
COc1ccc(O)c(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c1	55132440	RSKSRJKEEPIINJ-HXUWFJFHSA-N	455.584	3.491	10	50	JGCA	
COc1ccccc1NS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	15723128	UVZVSIQAWMULNM-CYVLTUHYSA-N	492.513	3.075	10	50	JGCA	
C[C@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)C1	252429503	WYWFLJVRAQFHEZ-XZGFPNQCSA-N	470.620	3.311	10	50	JGCA	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)CC1	8714005	NLGZOOBUFDHTLV-DTQAZKPQSA-N	468.000	3.232	10	50	JGCA	
COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1Br	1160719	IJQDNWSSZAAEFD-AWNIVKPZSA-N	465.300	3.437	10	50	JGCA	
CC[C@@]1(C2CCN(Cc3ccc(OC)cc3O)CC2)NC(=O)N(CCc2scnc2C)C1=O	12183255	BNUSKFDNWVLSBB-DEOSSOPVSA-N	472.611	3.321	10	50	JGCA	
O=C(CN1CCC(c2nc3c(s2)CCCC3)CC1)NCc1ccc(N2CCOCC2)c(F)c1	1875335466	MGCGOWRKNKYZIU-UHFFFAOYSA-N	472.630	3.493	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	36108838	TYBOMLCZDASDTP-IUXPMGMMSA-N	473.488	3.259	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S	2533135	WXDXFPWLMMCWMM-MHWRWJLKSA-N	456.549	3.056	10	50	JGCA	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1O	3865598	CQAGDMSMJICHJX-IUXPMGMMSA-N	473.488	3.259	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CCOCC3)nc12	1189503	ZAVLRZYHRXGPAG-SILNSSARSA-N	492.626	3.283	10	50	JGCA	
COc1cc(/C=C2\C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)ccc1OS(C)(=O)=O	16193452	LFNVVVUWVCCPKJ-BXODQFHZSA-N	470.532	3.009	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	653642	PVNMXRCZZJZTHX-YMSBRDKKSA-N	486.597	3.346	10	50	JGCA	
COCCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3ccc(C)cn3c2=O)SC1=S	1814249	HHCYEQKWUGUNQX-ATVHPVEESA-N	458.609	3.087	10	50	JGCA	
CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)O)cc3C2=O)cc1	2154252	GXJYLTOKIQTXGH-UHFFFAOYSA-N	474.425	3.320	10	50	JGCA	
O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1	10112154	QTBUREPONLPXHO-UHFFFAOYSA-N	451.548	3.254	10	50	JGCA	
O=C(C[C@H](c1c(O)n2ccccc2nc1=O)c1ccnc2ccccc12)NCCc1ccc(O)c(O)c1	230463133	RGAXXDHCNLZMHF-FQEVSTJZSA-N	496.523	3.240	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1O	1208252	RBMFEERXXVNTNP-NTUHNPAUSA-N	461.268	3.147	10	50	JGCA	
O=C1/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1	2319130	LLYVXGLQGDELNK-SAPNQHFASA-N	456.593	3.065	10	50	JGCA	
O=C1[C@@H]2[C@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	18249923	GJYYRYPGPPBBPP-ACRUOGEOSA-N	486.411	3.429	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc(OC)c1OC	1767116	OVCXPCJGAOXUKL-RQZCQDPDSA-N	488.543	3.251	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCO)nc12	2509353	JXJMLGXKXONFJJ-QLENYVDCSA-N	466.588	3.370	10	50	JGCA	
COC(=O)C[C@H](c1cccc(O)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253404424	HVHLVSUVMBIHFH-HSZRJFAPSA-N	494.544	3.077	10	50	JGCA	biogenic
CN1CCN(c2ccc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)cc2C(N)=O)CC1	823792655	FVQCOZMMLHUWIF-UHFFFAOYSA-N	464.525	3.053	10	50	JGCA	
C[C@@H]1CC[C@@H](C)N1CCN1CCN(C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)CC1	729595037	WFZLASIEBVJGDJ-WOJBJXKFSA-N	497.606	3.242	10	50	JGCA	
COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(OC)cc3)c(O)cc2C)cc1	2503813	IBRNBGRXPGRLQT-UHFFFAOYSA-N	463.533	3.351	10	50	JGCA	
COCCN1C(=O)/C(=C\c2c(N(C)Cc3ccccc3)nc3ccccn3c2=O)SC1=S	2678597	PWAUTHUQVPXNDP-NBVRZTHBSA-N	466.588	3.179	10	50	JGCA	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1	9380127	RUPISZZYYKGEMC-UYRXBGFRSA-N	495.630	3.139	10	50	JGCA	
CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	13424029	ANMXAIKGHWJNJF-CQUHBBLWSA-N	470.620	3.311	10	50	JGCA	
COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2cc3c(cc2O)OCO3)cc1	824654928	RSBLDKWRNZSFFF-SFHVURJKSA-N	451.475	3.422	10	50	JGCA	biogenic
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1	33939567	UXNMUZTUUUKWAU-CURYZJDOSA-N	467.616	3.316	10	50	JGCA	
COc1ccc(N2CCN(C(=O)c3cccc(I)c3)CC2)c([N+](=O)[O-])c1	16215630	QPIDHSGBTAENFM-UHFFFAOYSA-N	467.263	3.170	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3F)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	18249625	NNYTZILOBOTYDW-PCCBWWKXSA-N	486.411	3.429	10	50	JGCA	
O=C1NC(=S)NC(=O)C1=Cc1cn(CCOc2ccc(Br)cc2)c2ccccc12	1213494	BOXSFXOWGMPLRZ-UHFFFAOYSA-N	470.348	3.397	10	50	JGCA	
C[C@@H]1[C@H]2CCCN2CCN1Cc1cc(I)cc(I)c1O	23471826	DLZHTPPATMZKII-QMTHXVAHSA-N	498.146	3.270	10	50	JGCA	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@H]1/N=N/c1ccc(S(N)(=O)=O)cc1	100506049	MWENYTVKNHPHHR-AWZKZOKMSA-N	485.507	3.241	10	50	JGCA	
Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1C	654846	SMMSVMPIUVFHRY-MHWRWJLKSA-N	490.379	3.327	10	50	JGCA	
CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OCC)c3)C(=O)NC2=S)cc1	6508347	VNXULTMADYZUBU-HIXWQLQUSA-N	484.530	3.167	10	50	JGCA	
O=C(CN1CCC(c2nc3c(s2)CCC3)CC1)NCc1ccc(N2CCOCC2)c(F)c1	1875335597	XHWNHSRJXPZTIK-UHFFFAOYSA-N	458.603	3.103	10	50	JGCA	
C[C@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1	39943853	WYWFLJVRAQFHEZ-COGMNKOPSA-N	470.620	3.311	10	50	JGCA	
O=[N+]([O-])c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1	4804131	RQKNGEZEUZYGQS-ISLYRVAYSA-N	453.410	3.362	10	50	JGCA	in-vitro
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1	13546432	ZPJVCGCFJQVACQ-DJKKODMXSA-N	474.429	3.397	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1F	2208062	NDUQITWCPWKJJR-FBHQFGEZSA-N	465.550	3.003	10	50	JGCA	
COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CC3)c1c(O)c(O)cc2c(C)c(C)c(=O)oc12	1857526804	ZCYYWGFILHXOSA-KRWDZBQOSA-N	461.470	3.387	10	50	JGCA	
Cc1nc(CNc2cc(C(=O)Nc3cccc(N(C)C)c3)cc(S(=O)(=O)N3CCCC3)c2)c[nH]1	14733220	QPQRZRXXSTXMNB-UHFFFAOYSA-N	482.610	3.433	10	50	JGCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(N3CCC(C)CC3)nc12	16156537	KEVKHHQOWFHWEW-LGMDPLHJSA-N	486.619	3.305	10	50	JGCA	
CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	16266417	WYHRHICXXAKBLI-HINGXDCCSA-N	465.447	3.462	10	50	JGCA	
O=C(c1ccco1)c1coc2ccc(O)c(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)c12	218510118	MAAVLFWZLDFFBW-UHFFFAOYSA-N	487.578	3.201	10	50	JGCA	
CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	13942400	XCMAYLJGQDJBDK-UYRXBGFRSA-N	498.557	3.345	10	50	JGCA	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1	1093919	KDARGBDUZZGLIR-XMMPIXPASA-N	485.631	3.455	10	50	JGCA	aggregator
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC	239229132	USZYSDMBJDPRIF-ILOWQRKSSA-N	811.878	3.158	10	50	JGCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)NC2=S)cc1	1153568	QKQZIMJAVZPNFQ-MDWZMJQESA-N	464.284	3.137	10	50	JGCA	
CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)CC1	8765840	ULZIFTNNZZEBAH-AQTBWJFISA-N	461.609	3.312	10	50	JGCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1	8837611	WTRLAOBGJNANTF-RGEXLXHISA-N	495.630	3.139	10	50	JGCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC	22135365	JGQRJTSOVVHPFX-MHWRWJLKSA-N	474.922	3.122	10	50	JGCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCOC)C3=O)c3ccccc32)cc1	8817565	YWAWMVJOTFBKMX-MRCUWXFGSA-N	497.598	3.288	10	50	JGCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	15919421	BDQIXUDBXLSOEL-UHFFFAOYSA-N	495.601	3.248	10	50	JGCA	
COC(=O)c1c(S(=O)(=O)NCc2ccccc2F)sc2c1CCN(Cc1ccccc1O)C2	14969065	WRCBEZOSQMEGDT-UHFFFAOYSA-N	490.578	3.416	10	50	JGCA	
O=C(O)COc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1Br	16225961	JOYFDIFFXWCURN-NTUHNPAUSA-N	490.222	3.327	10	50	JGCA	
COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(Br)cc3C)C1=O)OCO2	12362986	DEAIGZXOYJZMJD-MLPAPPSSSA-N	475.320	3.326	10	50	JGCA	
CC(C)N1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC1=S	6015140	QWAAZARVGZELES-VBKFSLOCSA-N	454.581	3.003	10	50	JGCA	
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I	9311599	QMAZDACSENDHLO-NTEUORMPSA-N	462.243	3.275	10	50	JGCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S	1747606	NCQDDYGWEYDIIA-SULWINFOSA-N	466.588	3.451	10	50	JGCA	
NS(=O)(=O)c1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1	1001019	BFJQGJJCCRAGDN-UHFFFAOYSA-N	474.583	3.086	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2070121	PYMBJAJLSSHUPW-PZHBDVNGSA-N	465.550	3.003	10	50	JGCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)C1(O[C@H]2c2ccc(F)cc2)C(=O)c2ccccc2C1=O	9846900	WBJXADDPQYIAFJ-BDTNDASRSA-N	485.423	3.250	10	50	JGCA	
O=C(O)c1ccccc1N=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12	257347650	OJWUCETZRVOXJF-UHFFFAOYSA-N	452.422	3.152	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1F	2208057	NDUQITWCPWKJJR-PZHBDVNGSA-N	465.550	3.003	10	50	JGCA	
O=C(COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1	22364539	FPVFYVJVHJZCKL-XSFVSMFZSA-N	486.440	3.279	10	50	JGCA	
COC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253408758	LATQHMWJJOSSSR-QHCPKHFHSA-N	478.545	3.371	10	50	JGCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c([N+](=O)[O-])c1	8432114	SPBHKIKKXSVCFK-PCCBWWKXSA-N	486.411	3.429	10	50	JGCA	
COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(Br)ccc2O)CC1	19792323	JNRZTSOJVLYLFM-UHFFFAOYSA-N	451.361	3.498	10	50	JGCA	
COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O	136808256	RVJXAJSAYXLVMK-KPNLZQIISA-N	495.626	3.094	10	50	JGCA	
Cc1ccc(OCCOc2ccc(Br)cc2C=C2C(=O)NC(=S)NC2=O)cc1	2947697	OAYQXMVPNHUDRR-UHFFFAOYSA-N	461.337	3.130	10	50	JGCA	
C[C@H]1[C@@H]2CCCN2CCN1Cc1cc(I)cc(I)c1O	23471824	DLZHTPPATMZKII-HZMBPMFUSA-N	498.146	3.270	10	50	JGCA	
COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc(Cl)c1O	15658612	WTRUIEDVUPHPDS-SDQBBNPISA-N	470.650	3.120	10	50	JGCA	
COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2c(C)cc(=O)oc12	1848443353	JYZLGYLPGMJZKM-QGZVFWFLSA-N	461.470	3.469	10	50	JGCA	
CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](CC(C)C)(C(=O)O)N[C@H]2c1cc(Br)ccc1O	248160474	GSEQTUNUCZMITJ-DLRJPAPCSA-N	467.360	3.070	10	50	JGCA	
O=C(CCc1ccc(O)c(O)c1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	27645103	SNEUAEKNRYBOTP-QFIPXVFZSA-N	477.513	3.392	10	50	JGCA	in-vitro
Cc1noc(CCCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1	1772501375	TTZMYRUESHDJIF-AREMUKBSSA-N	484.560	3.229	10	50	JGCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	15276007	ASYGGFDZBATJRP-LVBDUCALSA-N	487.350	3.474	10	50	JGCA	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1	6184076	WSOHBUZJWMQPOZ-GZTJUZNOSA-N	457.328	3.355	10	50	JGCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	6227145	NBGLQKDCNBLCJJ-NLZIUFDSSA-N	491.613	3.181	10	50	JGCA	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Br)C2=O)cc1	6492054	PRDZRKORYYTIQL-DHDCSXOGSA-N	475.295	3.104	10	50	JGCA	
CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	15722675	ZTFQVPWPPICQMI-NTEUORMPSA-N	492.269	3.365	10	50	JGCA	
CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	16730703	PAOPDVGRLBHWLM-MRCUWXFGSA-N	465.600	3.374	10	50	JGCA	
CC[C@@]1(C2CCN(Cc3ccc(OC)cc3O)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O	12149411	CEGUEKLWMCONCY-ZBLYBZFDSA-N	495.576	3.153	10	50	JGCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1	13893163	BVVCXVNXZFASBK-UHFFFAOYSA-N	489.322	3.282	10	50	JGCA	
O=C(C[C@H](c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217738381	PLRAXRBRZCYMKK-HXUWFJFHSA-N	496.523	3.240	10	50	JGCA	biogenic
CC[C@]1(C2CCN(Cc3ccc(OC)cc3O)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O	12149412	CEGUEKLWMCONCY-JIPXPUAJSA-N	495.576	3.153	10	50	JGCA	
CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc3c(c1)CCCN3C)CC2	12129387	PIDCLYZRCTYZDF-XMMPIXPASA-N	462.598	3.439	10	50	JGCA	
COc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)C(O)=NC2=S)c1	1155390	POIAOLAQNNVVBG-XDHOZWIPSA-N	453.520	3.212	10	50	JGCA	
Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2ccccc21	16731965	NWQUDYGLXFPESG-VXPUYCOJSA-N	481.555	3.026	10	50	JGCA	
COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O	1843348	BREUAZHWVBMIBC-VBKFSLOCSA-N	456.549	3.137	10	50	JGCA	
Cc1n[nH]cc1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	888090650	MKJFUGOOTLRAHV-VWLOTQADSA-N	454.534	3.136	10	50	JGCA	
CC[C@@H](C)[C@H](NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21)C(=O)O	1775942402	IMVWAJXNWCDNLY-PWBHZWRTSA-N	474.561	3.404	10	50	JGCA	
COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	6232860	HAHRBZRIYDLWMY-MQXJPVLKSA-N	494.519	3.377	10	50	JGCA	
O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(NC(=O)c2cccc(O)c2)C1=O	2941096	HSDJTBPOEYCZFH-YPKPFQOOSA-N	476.333	3.023	10	50	JGCA	
COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O	4705990	GWWYFEYLWLUZFT-QURGRASLSA-N	495.491	3.421	10	50	JGCA	in-vitro
COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC	1767121	XOMCURVAPDYIIB-QGMBQPNBSA-N	488.543	3.281	10	50	JGCA	
COc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(I)c1OCc1ccccc1	9088110	BKWMUPQNKLJALQ-UHFFFAOYSA-N	478.242	3.469	10	50	JGCA	
COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253403320	HBUIQTCYQVNGPP-LJQANCHMSA-N	483.517	3.228	10	50	JGCA	biogenic
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)C(=O)NC2=S)cc1	12342337	XJVHKYOBSACAMW-XDHOZWIPSA-N	463.515	3.044	10	50	JGCA	
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)c1	1211360	CHTNSHZXFIWSQO-MDWZMJQESA-N	452.273	3.332	10	50	JGCA	
COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253411959	PKVRXOKHAKYJJS-GOSISDBHSA-N	475.501	3.154	10	50	JGCA	
COCCCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3ccccn3c2=O)SC1=S	8660888	SGBAOKJMDQTFAR-VKAVYKQESA-N	458.609	3.169	10	50	JGCA	
C[C@H]1CC[C@@H](C)N1CCN1CCN(C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)CC1	729595028	WFZLASIEBVJGDJ-BGYRXZFFSA-N	497.606	3.242	10	50	JGCA	
Cc1noc(CCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1	1772500784	LJFOMSACQFJWGS-AREMUKBSSA-N	484.560	3.229	10	50	JGCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCn4cccc4)c4ccccc34)[C@H]21	1775972059	UEDUAFMVJYVFKA-SANMLTNESA-N	453.546	3.406	10	50	JGCA	
COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc(Cl)c1OCC(=O)O	16226125	MSRXLWKTHOJBTA-AWNIVKPZSA-N	475.797	3.227	10	50	JGCA	
COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc(N(C)C)cc1)CC2	23130218	OBHNBKVRJXQDFY-UHFFFAOYSA-N	481.618	3.442	10	50	JGCA	
CCC[C@@]1(C2CCN(Cc3cccc(OCC)c3O)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O	11880993	HPVSLFULVWGRIP-NLFFAJNJSA-N	459.587	3.273	10	50	JGCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4c(c3)OCCO4)C[C@H]2c2ccccc2O)n1	13959453	BUZJSACZLMNPKA-KRWDZBQOSA-N	463.450	3.280	10	50	JGCA	
CN1CCN(C(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1	19792246	HYANGJALCULKPM-SSZFMOIBSA-N	468.442	3.205	10	50	JGCA	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)O)C2=O)c1	2946994	GPSLJTONNUCHHO-CXUHLZMHSA-N	473.279	3.196	10	50	JGCA	
CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1	6245445	NHIUGZTWXLNIHW-HWCWCTJWSA-N	456.505	3.102	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1O	1214924	MITRYAAFUWVPCV-WUXMJOGZSA-N	451.660	3.483	10	50	JGCA	
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253413167	TZTOYOMIBCFYTD-GOSISDBHSA-N	483.517	3.228	10	50	JGCA	biogenic
CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)O)C1=O	1771747	FHFODKVUAKSIEG-JXAWBTAJSA-N	494.598	3.397	10	50	JGCA	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(Cl)cc(Br)c3O)C2=O)cc1	6492055	XAVLFTXWTXEZPS-ZSOIEALJSA-N	465.687	3.446	10	50	JGCA	
CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(OC)c1O)CC2	14534103	OLUXAPVMGCYVAL-UHFFFAOYSA-N	452.555	3.047	10	50	JGCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N21	247915481	BAGLFPZJZXODHC-MSYGRNIXSA-N	474.513	3.429	10	50	JGCA	
COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	1153816	SDLOYJOXYCFWOR-RIYZIHGNSA-N	461.268	3.141	10	50	JGCA	
COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O	14541629	OQJRPSFNSBDLRS-UHFFFAOYSA-N	457.958	3.491	10	50	JGCA	
COc1cc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1	100764932	FTNTUTIIDNFALQ-LDADJPATSA-N	497.554	3.429	10	50	JGCA	
Cc1n[nH]c(C)c1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	888090616	KXCUKKIPGIELGB-SANMLTNESA-N	468.561	3.445	10	50	JGCA	
O=C(O)CC[C@@H](C(=O)O)N1C(=O)/C(=C\C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S	32620505	CSOHAXDLWXFPFP-GWGJLRCJSA-N	456.885	3.237	10	50	JGCA	
CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	13424030	ANMXAIKGHWJNJF-OKSBFYSISA-N	470.620	3.311	10	50	JGCA	
O=C(O)CN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)SC1=S	1083659	VALFODVLNARNTJ-BAQGIRSFSA-N	453.133	3.203	10	50	JGCA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1	13785603	YZIFITWPZASXRL-DVSFIDLUSA-N	484.624	3.300	10	50	JGCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1O	3002913	QQPDORVCJSPURI-UXBLZVDNSA-N	498.660	3.325	10	50	JGCA	
CCOc1cccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O	15067898	ADROICAFJKINQH-NRFANRHFSA-N	478.597	3.353	10	50	JGCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)cc(OC)c1OC	15746450	QSTDSPJXSJERDC-NTEUORMPSA-N	480.593	3.102	10	50	JGCA