smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccccc1OCC(=O)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	12920946	XDNRXVXCXOYKNV-UHFFFAOYSA-N	453.542	0.846	50	40	JCGB	
Cn1c(=O)c2c(nc(SCC(=O)NNC(=O)c3ccco3)n2Cc2ccc(F)cc2)n(C)c1=O	6444935	IQJUGMCVQOGHMI-UHFFFAOYSA-N	486.485	0.767	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c2ccccc21	100282893	QSFBBYILMLKRGN-LKUDQCMESA-N	452.423	0.228	50	40	JCGB	
CCNC(=S)NNC(=O)[C@H](C)Sc1nnc(S[C@H](C)C(=O)NNC(=S)NCC)s1	35106935	IGVLARPNZFRMGS-OCAPTIKFSA-N	496.735	0.530	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H](C)NS(=O)(=O)/C=C/c2ccccc2)cc1	9910930	GIPKIANKPBBAJH-TUQDCPSNSA-N	494.595	0.742	50	40	JCGB	
CCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCC)C(=O)NN	5957292	JKHZLJSZSBEUST-IAGOWNOFSA-N	480.518	0.443	50	40	JCGB	
CN(C)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)N(C)C)ccc1-2	3010381	LLBMCWFZCKSITP-UHFFFAOYSA-N	451.530	0.588	50	40	JCGB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)CC2)C1	12569516	DSJACRHYROWYGQ-CALCHBBNSA-N	493.634	0.456	50	40	JCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccccc1	408659081	LUYATNCCKQRSID-AWEZNQCLSA-N	469.410	0.093	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1	6015195	REMDRNFESMHJOR-UHFFFAOYSA-N	460.516	0.577	50	40	JCGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)c(OC)c1	28213383	AVSIPRXZXLVECE-SSDVNMTOSA-N	464.500	0.484	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)COc2ccccc2C)c2ccccc21	1747786	AVKLQGVNQQXCOW-ROMGYVFFSA-N	452.467	0.920	50	40	JCGB	
CCOC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O	6089324	OPUQLURABKDOAX-SFHVURJKSA-N	489.400	0.813	50	40	JCGB	
C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1	14939619	HKPCYZZCGDVTEW-KSSFIOAISA-N	465.503	0.974	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408652423	CPZPFISDXJZIIN-MWDDYTRKSA-N	478.299	0.784	50	40	JCGB	
C#CCN1C(=O)/C(=N\NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21	1504574	FSWFBWPQEVDSMJ-QOMWVZHYSA-N	450.451	0.943	50	40	JCGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1	20207293	YDUIQKYANIBFSP-HZHRSRAPSA-N	474.539	0.841	50	40	JCGB	
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)s1	1626481	ZAQRMGDCHDMUDD-UHFFFAOYSA-N	478.472	0.832	50	40	JCGB	
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C/c1ccc(OC(=O)C[C@@H]2SC(=O)NC2=O)cc1	9244798	GTSPOSNXMZJTMP-HPMPDSITSA-N	494.489	0.831	50	40	JCGB	
COC(=O)c1ccc(N(C)CC/C(CNc2nc(N)[nH]c(=O)c2[N+](=O)[O-])=N/NC(N)=O)cc1	8654927	CXHJNGTTXSBKRL-MYKKPKGFSA-N	461.439	0.010	50	40	JCGB	
CC1=C(C(=O)NNC(=O)c2ccccc2O)CC(C(=O)NNC(=O)c2ccccc2O)=C(C)N1	73296203	BDOMQHAOCNPNGK-UHFFFAOYSA-N	465.466	0.861	50	40	JCGB	
C=CCOc1cc(N(CC)CC)ccc1C=NNC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	16678458	DUELKKHWDXNPEY-UHFFFAOYSA-N	467.530	0.995	50	40	JCGB	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@@H]3CCCO3)o2)cc1C	408874811	BBKHGYYCPNOWQZ-JHRBOMCXSA-N	469.498	0.897	50	40	JCGB	
COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2)C=3C(N)=O)cc1	12420294	HJGOXRMNZGWVOC-WAGPWIPHSA-N	460.515	0.840	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)NN=C[C@@H]3C(=O)Nc4ccc(Br)cc43)c2n(C)c1=O	254672001	YLVDRZRHQJMPQS-NSHDSACASA-N	474.275	0.034	50	40	JCGB	
Cc1cccc(OCC(=O)NNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1	9908988	FMPNTEYDDQODMN-UHFFFAOYSA-N	488.566	0.835	50	40	JCGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CNS(=O)(=O)c1ccccc1F	13138282	RQGMWPMBVVWAOF-UHFFFAOYSA-N	457.509	0.167	50	40	JCGB	
COc1ccc2c(c1)CCC/C2=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1	100069214	XSJKCUOXWQODJS-KQWNVCNZSA-N	467.490	0.544	50	40	JCGB	
CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(OC(C)=O)c(OC)c1	2242813	SSEABKJRWZQXGY-LSHDLFTRSA-N	471.478	0.772	50	40	JCGB	
Cn1c(CC(=O)NNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21	9202268	BLPXNWNLGICPFG-UHFFFAOYSA-N	485.566	0.917	50	40	JCGB	
Cc1cc(C)n(CC(=O)NNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)n1	15462077	OGYYTIHGVBZSSQ-UHFFFAOYSA-N	458.338	0.974	50	40	JCGB	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1	8991223	XJSRRDSXHZDASP-WPBJZHHJSA-N	450.498	0.026	50	40	JCGB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)c2)C[C@@H](C)O1	12778837	XNWFCUZEJXPSLL-INMHGKMJSA-N	459.590	0.590	50	40	JCGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1OC	409256393	KVGOCWOVPAXARZ-JVWAILMASA-N	498.536	0.750	50	40	JCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)NNC(=O)c1ccc(Cl)cc1	408658236	QIFOTLGZXUHWHJ-OAHLLOKOSA-N	458.858	0.838	50	40	JCGB	
CCOc1ccc(/C=N/NC(=O)Cc2nnc(NC(=O)c3cc(O)nc(O)n3)s2)cc1O	408729181	BCSWERPQPAGVKP-UFWORHAWSA-N	459.444	0.789	50	40	JCGB	
Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(N)=O	9441867	WFFIDXSADHIHEQ-HNNXBMFYSA-N	454.516	0.490	50	40	JCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)NNC(=O)c1ccccc1Cl	408655794	MFQDDBFUDPURNU-CQSZACIVSA-N	458.858	0.838	50	40	JCGB	
O=C(CCNC(=O)c1ccccc1)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9883841	NXOUGTYQNQVJMN-UHFFFAOYSA-N	460.512	0.289	50	40	JCGB	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=C2C(=O)NC(=O)NC2=O)cc1OC	18192904	DHAHEKCHDQKJKQ-GXDHUFHOSA-N	465.422	0.313	50	40	JCGB	
COC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCOCC3)NC(=O)[C@H]2C(=O)OC)cc1	409322043	VUWNMLQGONWOGM-MSOLQXFVSA-N	473.507	0.803	50	40	JCGB	
COc1ccc(N2C(N)=C(C#N)[C@]3(C(=O)N(CC(N)=O)c4ccccc43)C3=C2COC3=O)cc1	20737498	TXUYQZSWQFRQQZ-DEOSSOPVSA-N	457.446	0.790	50	40	JCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)NNC(=O)c1ccccc1	408651334	DFACJLRZVSXFCX-HNNXBMFYSA-N	458.858	0.838	50	40	JCGB	
O=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1	104370985	OBKUCJMOSIPUET-NIVQCIBKSA-N	458.430	0.258	50	40	JCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)NNC(=O)c1ccccc1	408662652	XHIHJWXIXAFDAH-AWEZNQCLSA-N	458.858	0.838	50	40	JCGB	
Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1	24759429	CQELFUCFSNELBW-MRXNPFEDSA-N	461.496	0.718	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408652420	CPZPFISDXJZIIN-IYVPYFHTSA-N	478.299	0.784	50	40	JCGB	
COc1cc(/C=N/NC(=O)C(=O)NCCc2ccccc2)ccc1OCC(=O)N1CCOCC1	409175073	ZBCRAQOSQCFUGS-WGOQTCKBSA-N	468.510	0.742	50	40	JCGB	
CCOC(=O)C(=N/O)/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1	9109910	XAXYFHVIULPJNA-ZFZPPBMBSA-N	457.407	0.311	50	40	JCGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CNC(=O)c1ccc(Br)o1	13130382	STUALZMSOSAIRG-UHFFFAOYSA-N	472.321	0.835	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	8452413	RFOGYULHPYVGTO-ZRWQFTNJSA-N	462.503	0.068	50	40	JCGB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O	408653554	ILSJRMNOBDPKBP-HNNXBMFYSA-N	484.465	0.202	50	40	JCGB	
CN(C)N(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1	25050901	IPYLTJNZQXQXFC-GOEBONIOSA-N	473.573	0.103	50	40	JCGB	
CCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	3864924	XRKRUBBMKRDQSK-BUVRLJJBSA-N	474.539	0.986	50	40	JCGB	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)NNC(=S)NC2CCCCC2)cc1	9317660	BXELNLQXYDHDOW-INIZCTEOSA-N	455.606	0.735	50	40	JCGB	
CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	101510753	BROHIDVXNRMGAF-PXLXIMEGSA-N	460.497	0.913	50	40	JCGB	
O=C(CCCCC(=O)NNS(=O)(=O)c1cccs1)NNS(=O)(=O)c1cccs1	8857556	FWJBUXYBOFHPOV-UHFFFAOYSA-N	466.588	0.689	50	40	JCGB	
O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccc(Br)cc1	13108719	OGLNDAWOGUUYSW-UHFFFAOYSA-N	475.255	0.457	50	40	JCGB	
CCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C	6162559	WANFIHLQLSPMNR-UHFFFAOYSA-N	460.516	0.406	50	40	JCGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1OC	13804883	UKJLQZYUPRSPQE-IFRROFPPSA-N	485.490	0.434	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1	17406787	AHWHRKPXAPQHFR-OAHLLOKOSA-N	494.595	0.787	50	40	JCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)NNC(=O)c1ccccc1	408662653	XHIHJWXIXAFDAH-CQSZACIVSA-N	458.858	0.838	50	40	JCGB	
CC[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@@H]1C(=O)OC(=O)[C@H]1C	599395139	GGZMXIGZNXYOJL-CRKOSHCYSA-N	498.481	0.189	50	40	JCGB	
O=C(NNC(=O)c1cc2ccccc2oc1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	3424191	XSPNXWXRBONENQ-UHFFFAOYSA-N	457.464	0.889	50	40	JCGB	
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)NNC(=S)NC2CCCCC2)cc1	9317662	BXELNLQXYDHDOW-MRXNPFEDSA-N	455.606	0.735	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@@H]1Cl)NNC(=O)c1ccccc1	408683673	NEMMNDVFBZUYII-BXLNKUBBSA-N	468.293	0.457	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)NC1CCCC1	9313925	KMXKGMCMFNPJFC-UHFFFAOYSA-N	485.526	0.967	50	40	JCGB	
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C/c1ccccc1OC(=O)/C=C1/SC(=O)NC1=O	97998588	BCOKKCFKGAKUDO-IPNAKFJVSA-N	492.473	0.957	50	40	JCGB	
CCOC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O	6089323	OPUQLURABKDOAX-GOSISDBHSA-N	489.400	0.813	50	40	JCGB	
CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])o3)nnn2-c2nonc2N)CC1	9059339	LLOVVQYHJPGCKH-RGVLZGJSSA-N	473.454	0.025	50	40	JCGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC[C@@H]3CCCO3)c(N3CCC(C(N)=O)CC3)nc12	9344944	QKNQEJPHRPOSTF-WQJNHMDYSA-N	464.526	0.907	50	40	JCGB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)CC2)cc1	12804382	AKNBNMPNIACPFA-SFHVURJKSA-N	471.601	0.782	50	40	JCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccccc1	408654564	KHJUEAWUQCBPCT-HNNXBMFYSA-N	469.410	0.093	50	40	JCGB	
CC(=O)O[C@H]1O[C@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5732083	QSYWOQIXQODCDZ-ITGHMWBKSA-N	458.201	0.505	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	12599040	XCRFRWGJQMHQLO-OAHLLOKOSA-N	488.522	0.816	50	40	JCGB	
CCCCCn1nc(C(=O)NNS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c2ccccc2c1=O	31666604	REWSPKQSMCLNLW-UHFFFAOYSA-N	498.521	0.740	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4995702	GKFKUZBTGYKBFS-LYYZXLFJSA-N	481.842	0.001	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccc3c(c2)OCO3)nnn1-c1nonc1N	9308162	DNNHQSXYBXRNAC-PTXOJBNSSA-N	469.447	0.146	50	40	JCGB	
COCCNC(=O)CSC1=C(C#N)[C@H](c2ccc(C(=O)OC)cc2)[C@@H](C(=O)OC)C(=O)N1	409302757	JZNVJBAZWDUQRC-DLBZAZTESA-N	461.496	0.707	50	40	JCGB	
CC(C)C[C@H](NC(=O)[C@H](N)CSSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O	5706685	YNQMLXYDEXCIBF-CRWXNKLISA-N	466.626	0.253	50	40	JCGB	
COc1ccc(/C=N/NC(=O)CNC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1OC	8771672	ISESDVHAAZPRPQ-PGGKNCGUSA-N	487.425	0.307	50	40	JCGB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)CC1=O	408651782	DWFLUPFHAPBBBW-CQSZACIVSA-N	488.884	0.846	50	40	JCGB	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	5226227	WAELFWPRCUOKPX-XHTYQQADSA-N	494.928	0.745	50	40	JCGB	biogenic
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C/c1ccc(OC(=O)C[C@H]2SC(=O)NC2=O)cc1	9244797	GTSPOSNXMZJTMP-TVSCDJBNSA-N	494.489	0.831	50	40	JCGB	
CC(=O)OC([C@H](OC(C)=O)C(=O)CBr)[C@H](OC(C)=O)C(=O)CBr	1564978	CUJQEKITOLUPQY-VXGBXAGGSA-N	460.071	0.710	50	40	JCGB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N([C@@H]3CCS(=O)(=O)C3)N(C)C)CC2)cc1	12804377	AKNBNMPNIACPFA-GOSISDBHSA-N	471.601	0.782	50	40	JCGB	
CCCNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1	409176182	YGYOFGBBVBOKHT-SSDVNMTOSA-N	485.335	0.672	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-]	9491409	NISJYGIJCHFJQX-UHFFFAOYSA-N	464.456	0.699	50	40	JCGB	
COc1ccccc1/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1OC)C=2C(N)=O	9308356	HVKAPGYFCPRTFV-ZYNFKGNASA-N	460.515	0.840	50	40	JCGB	
COc1ccc(CNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1	409260594	SPKJRIVIJSSOKJ-CVKSISIWSA-N	484.509	0.708	50	40	JCGB	
C[C@@H](Br)C(=O)NNC(=O)c1ccc(C(=O)NNC(=O)[C@@H](C)Br)cc1	3145614	WLNOUNUALSYKJS-HTQZYQBOSA-N	464.114	0.775	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5462058	IBVNNVNKILNDQJ-DISONHOPSA-N	472.318	0.849	50	40	JCGB	
C[C@H](Br)C(=O)NNC(=O)c1ccc(C(=O)NNC(=O)[C@@H](C)Br)cc1	100496716	WLNOUNUALSYKJS-OCAPTIKFSA-N	464.114	0.775	50	40	JCGB	
CSc1nc2nc(C)c(CC(=O)NNC(=O)c3csc(N4CCOCC4)n3)c(C)n2n1	22698479	VUBHLEKGJGPCBO-UHFFFAOYSA-N	462.561	0.760	50	40	JCGB	
COc1cc(/C=N/NC(=O)C(=O)NCC(C)C)cc(Br)c1OCC(=O)N1CCOCC1	409163424	RFLNZHVSEOCMOK-FOKLQQMPSA-N	499.362	0.918	50	40	JCGB	
C[C@H](Br)C(=O)NNC(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)Br)c1	100496719	ZPEAFYNAWASSIA-OCAPTIKFSA-N	464.114	0.775	50	40	JCGB	
COCCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	408865306	CYQDOGTWVAXIPS-MSXFZWOLSA-N	463.878	0.791	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccccc2F)nnn1-c1nonc1N	9307668	RJLBOFPCKHFSGC-YCPBAFNGSA-N	464.421	0.847	50	40	JCGB	
COCCOC(=O)[C@@H](C)OC(=O)OCCOOCCOC(=O)O[C@@H](C)C(=O)CCOC	100417911	GAOHQRSUXXFLNI-UONOGXRCSA-N	454.425	0.813	50	40	JCGB	
COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O	9108614	MBOBWPZQASZQKF-KIBLKLHPSA-N	476.457	0.716	50	40	JCGB	
COCCOC(=O)[C@H](C)OC(=O)OCCOOCCOC(=O)O[C@@H](C)C(=O)CCOC	100417906	GAOHQRSUXXFLNI-KBPBESRZSA-N	454.425	0.813	50	40	JCGB	
CCOc1cc(C(=O)NNC(=O)CNC(=O)CNC(=O)c2ccco2)cc(OCC)c1OCC	14250243	OBAZEVKCQXGQHL-UHFFFAOYSA-N	476.486	0.783	50	40	JCGB	
O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	3290164	NGNGVNVJTHEKLF-UHFFFAOYSA-N	459.933	0.984	50	40	JCGB	
COc1ccccc1NS(=O)(=O)c1ccc(NNC(=O)[C@H](C)NC(N)=O)c([N+](=O)[O-])c1	9612395	HVLWABGSMJEXTK-JTQLQIEISA-N	452.449	0.904	50	40	JCGB	
COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2)C=3C(N)=O)cc1	12420295	HJGOXRMNZGWVOC-MVDPLZLPSA-N	460.515	0.840	50	40	JCGB	
COc1cccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1OC	12856443	ZMTNOAAVTIXOMD-UHFFFAOYSA-N	462.528	0.715	50	40	JCGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@@H](C)O[C@H](C)C3)nc12	9003975	DSLVKIXJFZKOGQ-PVNOPOLNSA-N	485.566	0.827	50	40	JCGB	
CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1	9291909	LMHJCROFOWJPHF-AUEPDCJTSA-N	496.517	0.766	50	40	JCGB	
CCOc1cc(C(=O)NNC(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc(OCC)c1OCC	24763393	WHOLFXMXPBDZCG-HZPDHXFCSA-N	497.570	0.679	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(F)c1)C=2C(=O)NCc1ccccc1	33431905	ZAWORNYEHPGARZ-OLROSQPISA-N	490.516	0.918	50	40	JCGB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)Cc2nc3ccccc3n2C)cc1	9910577	XTFPGYMZXVEPCG-UHFFFAOYSA-N	472.527	0.590	50	40	JCGB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cn2c(=O)n(C)c3ccccc32)c1	12817842	ZPIHUSWHXRFHHX-UHFFFAOYSA-N	459.528	0.832	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)NCc1ccccc1	16957058	HJKGENOCGWFWTM-DDYRAIOVSA-N	473.514	0.174	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1nonc1N	1866694	PANDVOQWJJLTAL-PGGKNCGUSA-N	462.430	0.413	50	40	JCGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2nc3ccccc3n2C)cc1	6181392	JOVIAOIXEXWOAN-UHFFFAOYSA-N	472.527	0.542	50	40	JCGB	
CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NNC(=O)C1CC1	58027498	FMEMTVJDNZEBPY-QGZVFWFLSA-N	452.533	0.019	50	40	JCGB	
COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O	138805965	JNEZJRCQTCZBBS-CQSZACIVSA-N	456.411	0.961	50	40	JCGB	
CN(CCOC(=O)CI)CCOC(=O)CI	4748391	AEMNEQPTGFXBCU-UHFFFAOYSA-N	455.030	0.875	50	40	JCGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NNC(=S)NC[C@H]1CCCO1	15899167	YHVDVDOSLZUMET-CYBMUJFWSA-N	458.562	0.191	50	40	JCGB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccn3)CC2)o1	31550789	JRWLUXHGYBJTDL-UHFFFAOYSA-N	450.473	0.713	50	40	JCGB	
COCCNC(=O)CSC1=C(C#N)[C@H](c2ccc(C(=O)OC)cc2)[C@H](C(=O)OC)C(=O)N1	409302759	JZNVJBAZWDUQRC-IRXDYDNUSA-N	461.496	0.707	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2/C(=O)Nc3ccccc32)c1-c1ccc2c(c1)OCO2	9478377	OIZVMIIJTUKUOR-UHFFFAOYSA-N	459.382	0.714	50	40	JCGB	
COc1cccc(N2C[C@@H](C(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2=O)c1	13021184	CHRMDPFSEKNFJG-HNNXBMFYSA-N	460.512	0.760	50	40	JCGB	
Cc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)s1	12848247	AZAUSEVYUOKCEZ-UHFFFAOYSA-N	458.949	0.908	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5369394	AOUKENUMKWIYHM-RBGFHDKUSA-N	481.842	0.001	50	40	JCGB	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NC(=O)c1c(CN2CCCCC2)nnn1-c1nonc1N	25783020	PAYATKNIXNDQKI-ZMOGYAJESA-N	492.500	0.620	50	40	JCGB	
COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O	138806069	JNEZJRCQTCZBBS-AWEZNQCLSA-N	456.411	0.961	50	40	JCGB	
CCN(CC)c1ccc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1[N+](=O)[O-]	35188779	NMSDGMAEBSIXFV-YVNNLAQVSA-N	456.463	0.338	50	40	JCGB	
C=CCNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OCC)c1	409170520	VEPOLLWUIVELFE-FSJBWODESA-N	497.346	0.838	50	40	JCGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c(OC)c1	9498006	IDKUZTHRTVZZRY-IFRROFPPSA-N	485.490	0.434	50	40	JCGB	
Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1	12849810	KDDTVGZWVYRSRZ-UHFFFAOYSA-N	474.948	0.425	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OC(=O)N1CCOCC1	27531025	GTWTZPHBTPUFJL-SSDVNMTOSA-N	485.461	0.535	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21	9007734	WGFPZAYWCWJFKA-MEFGMAGPSA-N	498.492	0.872	50	40	JCGB	
COCCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1	408775485	HMIDYTMABWKUGD-MXAYSNPKSA-N	457.487	0.754	50	40	JCGB	
O=C(NNC(=S)NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	25499379	ZPBRGCAVTXSWFK-HXUWFJFHSA-N	481.578	0.721	50	40	JCGB	
O=C(NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1	9466437	LFYJLOORXVHGGO-UHFFFAOYSA-N	452.420	0.830	50	40	JCGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc(F)c1	409129070	JYJXWGLHNQFPGN-ZVHZXABRSA-N	492.529	0.980	50	40	JCGB	
COc1cc(/C=N\NC(=O)Cn2c([N+](=O)[O-])cnc2C)ccc1OCC(=O)N1CCOCC1	409217225	ODSAYZORBHQENZ-YVNNLAQVSA-N	460.447	0.496	50	40	JCGB	
Cc1cccc2c(=O)n(CC(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc12	17517117	HKOCDFLDEVORGA-UHFFFAOYSA-N	469.523	0.951	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccccc2C(=O)O)nnn1-c1nonc1N	1872460	TXAGUNCBFLWGIG-YCPBAFNGSA-N	490.440	0.406	50	40	JCGB	
O=C[C@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)[C@H](O)[C@H](O)[C@H](O)CO	4773991	QUWVVHFKWPEBLS-KVPLUYHFSA-N	465.374	0.052	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2cc(F)ccc2F)nnn1-c1nonc1N	9307195	XBFJKOVOBBXSRF-DENHBWNVSA-N	461.418	0.695	50	40	JCGB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	12577822	QMILUXZCBNHKBI-WOJBJXKFSA-N	496.545	0.877	50	40	JCGB	
COc1cccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1	13803619	QGCWYMOFVOBMGN-UFFVCSGVSA-N	469.491	0.816	50	40	JCGB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1OC	408665518	FPQTUEITIZSQOB-INIZCTEOSA-N	484.465	0.202	50	40	JCGB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O	408651818	FHIBEOSIVJMBBS-OAHLLOKOSA-N	454.439	0.193	50	40	JCGB	
CCCn1nc(C(=O)NNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c2ccccc2c1=O	22903138	HRDDPOKPXDVGFP-UHFFFAOYSA-N	457.468	0.875	50	40	JCGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@H](C)C3)nc12	9003974	DSLVKIXJFZKOGQ-WZRPMFAQSA-N	485.566	0.827	50	40	JCGB	
CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCC)C(=O)NN	5957296	JKHZLJSZSBEUST-DLBZAZTESA-N	480.518	0.443	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)/C=C\c2ccccc2OC)c2ccccc21	38168954	KUUXWZZUKSNIMR-KMVIHWKRSA-N	450.451	0.865	50	40	JCGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408656694	IUQYMAMUZKJCRV-YKSRAPIUSA-N	490.310	0.949	50	40	JCGB	
CNS(=O)(=O)c1cccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1	13011586	GDAYLURTBZZFMD-UHFFFAOYSA-N	474.948	0.330	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnn1-c1nonc1N	1899021	CRXQSONWVCOMRM-PGGKNCGUSA-N	491.428	0.616	50	40	JCGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CCNS(=O)(=O)c1cccs1	9883410	HKWPFAOPXBNGKY-UHFFFAOYSA-N	459.575	0.479	50	40	JCGB	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](I)[C@@H](OC(C)=O)[C@H]1OC(C)=O	258833633	KXQRSYVDKIOQHJ-RGDJUOJXSA-N	458.201	0.505	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(CBr)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5439004	WRLXKHDYECUQBV-QUSNUVHPSA-N	492.279	0.429	50	40	JCGB	
C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1	14939618	HKPCYZZCGDVTEW-KDOFPFPSSA-N	465.503	0.974	50	40	JCGB	
C/C(=N\NC(=O)c1c(CN2CCCCC2)nnn1-c1nonc1N)N1C(=O)C(=O)c2ccccc21	25783036	VTNZXONUABBEQX-FSJBWODESA-N	478.473	0.511	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	1882458	STVINAKJRLCDQL-ROMGYVFFSA-N	452.467	0.920	50	40	JCGB	
CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)c(Br)c1	28241307	SUEXPVOECDKHRG-JTQLQIEISA-N	469.335	0.370	50	40	JCGB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)Cn1nnc(-c2ccccc2)n1	8772270	YWCARUUGIJCKIS-UHFFFAOYSA-N	499.553	0.141	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2cccc(F)c2)nnn1-c1nonc1N	2444748	MTCQYQVINLUAEB-YCPBAFNGSA-N	464.421	0.847	50	40	JCGB	
O=C(CN1C(=O)C[C@@H](NC(=O)OCc2ccccc2)C1=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	8637303	LVFNEVPWGATALD-QGZVFWFLSA-N	484.421	0.670	50	40	JCGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1OC	9499857	BYWAURFKRMJGRJ-IFRROFPPSA-N	485.490	0.434	50	40	JCGB	
COCCNC(=O)CSC1=C(C#N)[C@@H](c2ccc(C(=O)OC)cc2)[C@H](C(=O)OC)C(=O)N1	409302760	JZNVJBAZWDUQRC-SJORKVTESA-N	461.496	0.707	50	40	JCGB	
CC(=O)NC(C(=O)N/N=C/c1ccc(N(C)C)cc1)C(=O)N/N=C/c1ccc(N(C)C)cc1	2165844	HBFWUUBSDOQSDH-KOJZRSEWSA-N	451.531	0.924	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4995706	GKFKUZBTGYKBFS-YIDVYQOGSA-N	481.842	0.001	50	40	JCGB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CN3C(=O)NC(C)(C)C3=O)c2)cc1	9582345	JINMTNLOWNOTTL-UHFFFAOYSA-N	489.510	0.587	50	40	JCGB	
C[C@H](Br)C(=O)NNC(=O)c1cccc(C(=O)NNC(=O)[C@H](C)Br)c1	3145619	ZPEAFYNAWASSIA-YUMQZZPRSA-N	464.114	0.775	50	40	JCGB	
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C\c1ccc(OC(=O)/C=C2\SC(=O)NC2=O)cc1	32509091	ALBNVPFDMSBIHM-KZZUMAJDSA-N	492.473	0.957	50	40	JCGB	
CCOc1cc(/C=N\NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1OCC(N)=O	409199419	DBEJQMWUAPYHNY-MRUKODCESA-N	455.471	0.588	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1-c1ccccc1	9059351	AFHXTXWMUNHNNN-UHFFFAOYSA-N	460.370	0.894	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](Cl)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4896989	TZZHSHPVLPLVKB-LTFXXXRZSA-N	477.919	0.865	50	40	JCGB	
CCc1nc2ccccc2n1CC(=O)NNC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21	9126019	PUBQKAFWPQHXHM-CYBMUJFWSA-N	454.512	0.873	50	40	JCGB	
C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	9378019	DNBLVBRVXBBAFL-FNDVETGQSA-N	455.496	0.673	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccncc1)C=2C(=O)Nc1cccc(C)c1	3764706	GDQYZIHMMXCPDV-DPWKNNTCSA-N	473.514	0.804	50	40	JCGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NNC(=S)NC[C@@H]1CCCO1	15899166	YHVDVDOSLZUMET-ZDUSSCGKSA-N	458.562	0.191	50	40	JCGB	
O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)NNC(=O)c3ccccc3Br)cc21	26527152	BWPNDUKDVYCNKF-UHFFFAOYSA-N	484.284	0.882	50	40	JCGB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2N[P@](=O)(N(CCCl)CCCl)O[C@@H]21	2024853	STJZLWRMEBNJRE-DRDXIKGLSA-N	452.239	0.543	50	40	JCGB	
N#CC(C#N)=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21	2374875	MSGKMZCBFGUJOX-UHFFFAOYSA-N	474.520	0.057	50	40	JCGB	
O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NNC(=O)c1ccc([N+](=O)[O-])cc1	8825517	AFJOJUCQAUASKJ-UHFFFAOYSA-N	473.398	0.958	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408659065	LTFSDXRYOWLKLB-MWDDYTRKSA-N	476.283	0.560	50	40	JCGB	
COc1ccc(CNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1	409261324	ABORFQCDZHSCGP-MFKUBSTISA-N	454.483	0.699	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc2c(c1)OCO2	9496687	BUJCVVIKBNZJAG-ZVBGSRNCSA-N	483.474	0.536	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)Nc1cccc(C)c1	8756245	SPQSPVUPSNYMMC-WSDUQJHMSA-N	473.514	0.804	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)COc2ccc(C)cc2)c2ccccc21	2279520	INONDGVUBFVCAA-ROMGYVFFSA-N	452.467	0.920	50	40	JCGB	
C=CCOc1cc(N(CC)CC)ccc1/C=N\NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	33695781	DUELKKHWDXNPEY-MXAYSNPKSA-N	467.530	0.995	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccc3c(c2)OCO3)nnn1-c1nonc1N	9308932	ULCBXBDTNZGXLL-ZNLRHDTNSA-N	490.440	0.436	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNS(=O)(=O)c2cccc(C)c2)cc1	9438822	URFIIBCTSVJQEI-UHFFFAOYSA-N	482.584	0.440	50	40	JCGB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NNC(=O)c1ccc3c(c1)OCO3)n2C	9546041	BZKHJUCHXRXQJN-UHFFFAOYSA-N	473.511	0.946	50	40	JCGB	
C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1	14939616	HKPCYZZCGDVTEW-RDTXWAMCSA-N	465.503	0.974	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c2ccccc21	1246279	CVMRDZUQRLQTQG-QLYXXIJNSA-N	468.466	0.864	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1)c1ccc(-n2ncnn2)cc1	9334740	KFCMDXGYOKLRCJ-AFUMVMLFSA-N	491.520	0.594	50	40	JCGB	
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C\c1ccccc1OC(=O)/C=C1\SC(=O)NC1=O	32509092	BCOKKCFKGAKUDO-KZZUMAJDSA-N	492.473	0.957	50	40	JCGB	
Cc1ncc(CO)c(/C=N/NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O	9955557	ZGXUZXSFVPHDGO-YDZHTSKRSA-N	462.528	0.692	50	40	JCGB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)CC2)c1	24768137	QRRIYMHIFODPOQ-SFHVURJKSA-N	471.601	0.782	50	40	JCGB	
O=C(N/N=C/c1ccc(O)c(S(=O)(=O)O)c1)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1	16990527	OBKUCJMOSIPUET-GDWCLCACSA-N	458.430	0.258	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NNC(=O)c1ccc(Br)cc1	408659067	LTFSDXRYOWLKLB-SYWGBEHUSA-N	476.283	0.560	50	40	JCGB	
O=C(NNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1COc2ccccc2O1	9594217	NEMBXPBCUQGVDV-GOSISDBHSA-N	467.525	0.621	50	40	JCGB	
COc1ccc(S(=O)(=O)NNC(=O)c2c[nH]c3ccccc23)cc1[C@]1(C)NC(=O)NC1=O	32926344	YRINGRUGMGVIND-FQEVSTJZSA-N	457.468	0.854	50	40	JCGB	
CCN(CC)Cc1c(C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)nnn1-c1nonc1N	2321747	GLWBQLWNMNIAOL-LSHDLFTRSA-N	473.494	0.864	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)NCc1ccccc1	16957059	HJKGENOCGWFWTM-WSDUQJHMSA-N	473.514	0.174	50	40	JCGB	
Cc1c(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(O)c2nc3ccccc3n2c1C#N	254569430	OXXLNKAHDZRLSH-UHFFFAOYSA-N	485.464	0.271	50	40	JCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc(OC)c1O	51331028	QAGAHCQYFSFJIG-AUEPDCJTSA-N	485.505	0.951	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c2ccccc21	100282865	MLMKZIADJDATEY-LKUDQCMESA-N	454.439	0.474	50	40	JCGB	
CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccsc1)c(=O)n2Cc1ccccc1	10161453	NZIGSKJDWKWDOI-UHFFFAOYSA-N	452.496	0.951	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](Cl)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4896988	TZZHSHPVLPLVKB-ICBNADEASA-N	477.919	0.865	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2\C(=O)N(CC(=O)O)c3ccccc32)c1-c1cccs1	20463640	GPVIWLIMQLEXGH-BKUYFWCQSA-N	479.438	0.526	50	40	JCGB	
C/C(=N\NC(=O)c1c(CN2CCCCC2)nnn1-c1nonc1N)c1ccc(OCC(N)=O)cc1	25782751	KEXVFRFZOYRIAO-ZMOGYAJESA-N	482.505	0.237	50	40	JCGB	
CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c(Br)c1	28241300	SUEXPVOECDKHRG-SNVBAGLBSA-N	469.335	0.370	50	40	JCGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1	409165500	YTTFPMSJHGZUSK-ZMOGYAJESA-N	458.471	0.934	50	40	JCGB	
CN(CC(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2	12507708	PXLGDFMJNCBTMM-UHFFFAOYSA-N	471.495	0.930	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)Nc1cccc(C)c1	8756238	SPQSPVUPSNYMMC-DDYRAIOVSA-N	473.514	0.804	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(C#N)cc1	9307231	CIQIAGITPYFKRH-LSHDLFTRSA-N	464.475	0.679	50	40	JCGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)Cc1c[nH]c2ccccc12	9545504	FQIVVEXBEJPEPA-UHFFFAOYSA-N	458.496	0.998	50	40	JCGB	
C/C(O)=C(\C(=O)/C=C(\C)O)C(=O)Oc1cc(C)oc(=O)c1/C(C)=N/NC(=O)C[C@H](O)C(=O)O	103263965	JFACYWOCEYDUMQ-OKJAWNRESA-N	466.399	0.392	50	40	JCGB	
CCN(CC)Cc1c(C(=O)N/N=C(\C)Cn2nnc3ccccc32)nnn1-c1nonc1N	15163242	QLXRSUFBECUBJH-CIAFOILYSA-N	452.483	0.625	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)/C=C/c2ccccc2OC)c2ccccc21	9335074	KUUXWZZUKSNIMR-OEVIQRPASA-N	450.451	0.865	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccccc3OCC(=O)O)CC2)cc1	9762508	QBOYCJSKLKLXEN-UCQKPKSFSA-N	474.539	0.915	50	40	JCGB	
CCCc1c(C(=O)N/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)nnn1-c1nonc1N	9496709	CLRQIWWODOCKMA-ZVBGSRNCSA-N	458.435	0.891	50	40	JCGB	
O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)Nc1ccc(Cl)cc1	11617462	NPOPZOUIFNQQJR-UHFFFAOYSA-N	495.945	0.944	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC)cc(Br)c1OCC(=O)N1CCOCC1	409157752	RUGRQRHMVGMKOR-UFFVCSGVSA-N	471.308	0.282	50	40	JCGB	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CNC(=O)c2ccc(OC(F)F)cc2)c1	12972820	YERHQBHZTRQEFZ-UHFFFAOYSA-N	470.454	0.729	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccccc1	408683679	NEMMNDVFBZUYII-IHXMYUSMSA-N	468.293	0.457	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCS(=O)(=O)c2ccccc2)cc1	9507958	ABICCEQKYASYAS-UHFFFAOYSA-N	453.542	0.627	50	40	JCGB	
COc1ccc(CC(=O)NNC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)cc1	9907307	FWZUEFNWBGIFGR-UHFFFAOYSA-N	458.490	0.890	50	40	JCGB	
CC(=O)O[C@H]1O[C@@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5732080	QSYWOQIXQODCDZ-QNSTZXKLSA-N	458.201	0.505	50	40	JCGB	
COCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)CC(C)C)c(=O)n2Cc1ccccc1	10126575	LDRBCUBEIHRJPN-UHFFFAOYSA-N	456.503	0.248	50	40	JCGB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	9882838	AGLMIMCLVZEFRD-OAQYLSRUSA-N	485.566	0.992	50	40	JCGB	
COc1cc(/C=N\NC(=O)CN2CCOCC2)cc(I)c1OCC#N	101348576	HPMLSCGGLOVDHB-GRSHGNNSSA-N	458.256	0.984	50	40	JCGB	
CCOc1cc(/C=N\NC(=O)CN2CCOCC2)cc(I)c1OCC(=O)O	408994881	HLPGVLJMOSSOSG-OCKHKDLRSA-N	491.282	0.936	50	40	JCGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	72332943	ZRIHHCCGRCSDSV-FJCXCHNISA-N	498.529	0.963	50	40	JCGB	
O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	408776392	NQEFXWCVPJMVJL-JNXALSOLSA-N	475.889	0.933	50	40	JCGB	
CN(Cc1c(C(=O)N/N=C2\C(=O)Nc3ccccc32)nnn1-c1nonc1N)c1ccccc1	2231822	SDVFFDCUMIZASH-UHFFFAOYSA-N	458.442	0.955	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)c3ccc(=O)n(C)n3)cc2)cc1	9253978	VUCFTUXMTNDPLY-UHFFFAOYSA-N	469.523	0.984	50	40	JCGB	
CN(C)N(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@H]1CCS(=O)(=O)C1	12944865	MDJQHAQEOQIJRD-GJZGRUSLSA-N	454.574	0.340	50	40	JCGB	
Cn1c(=O)c2ccc(C(=O)NNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)nc2n(C)c1=O	23112731	LFJGSZZRFLZBRG-UHFFFAOYSA-N	496.487	0.955	50	40	JCGB	
COCCOC(=O)[C@H](C)OC(=O)OCCOOCCOC(=O)O[C@H](C)C(=O)CCOC	100417909	GAOHQRSUXXFLNI-KGLIPLIRSA-N	454.425	0.813	50	40	JCGB	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1	12920230	XPFGJYIAUSEBCO-UHFFFAOYSA-N	474.586	0.165	50	40	JCGB	
CN(CC(=O)NNC(=O)CCNS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	17407389	SOOQHKUXVNITPY-UHFFFAOYSA-N	488.975	0.477	50	40	JCGB	
NC(=O)COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1	9308329	JYRHQZICYOJCEK-ODCIPOBUSA-N	453.444	0.589	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21	2282746	DAPMAHMMBRBICH-QOMWVZHYSA-N	484.465	0.482	50	40	JCGB	
Cn1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O	3458355	IZNDZWKHDYLHSN-UHFFFAOYSA-N	471.495	0.029	50	40	JCGB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1	13148633	MKILOLRFVHHCQM-IRXDYDNUSA-N	464.544	0.653	50	40	JCGB	
COc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC	923766	UOAJIJJHYVGAFW-UHFFFAOYSA-N	479.511	0.808	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(CBr)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5439007	WRLXKHDYECUQBV-BQJWPVKWSA-N	492.279	0.429	50	40	JCGB	
COc1ccc(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c([N+](=O)[O-])c1	73242920	PNBYEPQHTQTIRR-UHFFFAOYSA-N	451.421	0.231	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5369395	AOUKENUMKWIYHM-XFIYOXNOSA-N	481.842	0.001	50	40	JCGB	
COC(=O)COc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1OC	409002198	YYWZNABVYOIUBL-OCKHKDLRSA-N	491.282	0.634	50	40	JCGB	
CN(CC(=O)NNC(=O)Cc1n[nH]c(=O)c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1	12870169	HJVLJQZFDCSBNG-UHFFFAOYSA-N	463.903	0.587	50	40	JCGB	
CSCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	6075211	YOPNHDBLHYEXAD-CVEARBPZSA-N	483.591	0.172	50	40	JCGB	
C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1	12916311	MGOKQQKFTOKTLS-HNNXBMFYSA-N	464.519	0.990	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)NCc1ccccc1	16956969	NGCMKIBTFWMUPU-ZMUHTPIZSA-N	490.516	0.918	50	40	JCGB	
O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncc(Br)c1	2627278	AVBBHJWIXMOKMU-UHFFFAOYSA-N	469.317	0.940	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	8452412	RFOGYULHPYVGTO-PDERCVKFSA-N	462.503	0.068	50	40	JCGB	
O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1csc(N2CCOCC2)n1	9884133	OUINGZBCWAFREB-UHFFFAOYSA-N	458.294	0.526	50	40	JCGB	
O=C(NNC(=O)c1cccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2	102806547	VEWOHRAFCVXQEZ-UHFFFAOYSA-N	491.416	0.689	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccc(O)cc2O)nnn1-c1nonc1N	1877782	IEQIKXNHCXCGOR-KTZMUZOWSA-N	478.429	0.119	50	40	JCGB	
O=C(CCCCC(=O)NNS(=O)(=O)c1ccccc1)NNS(=O)(=O)c1ccccc1	8765697	RMRQHUZXFUGXQW-UHFFFAOYSA-N	454.530	0.566	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C2\CCc3ccccc32)nnn1-c1nonc1N	9308304	AENGBSCTQLZQNC-CIAFOILYSA-N	451.476	0.734	50	40	JCGB	
CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)Cl)C[C@H]1C)C2=O	33840327	VGRSISYREBBIAL-FROISVFVSA-N	459.923	0.992	50	40	JCGB	
COC(=O)COc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1OC	409224496	HYPYUYCXCLUHJR-OQFOIZHKSA-N	459.196	0.953	50	40	JCGB	
CN(CC(=O)NNC(=O)CNC(=O)c1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1	17407963	JCHIRAPUGRUMIP-UHFFFAOYSA-N	456.883	0.677	50	40	JCGB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1SC(=O)NCCCl	5766148	CNGPIUAVKJEUAS-ARKGTOAJSA-N	468.912	0.324	50	40	JCGB	
CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCC(=O)O	6073690	ZYQHLHXZPIXHKS-INIZCTEOSA-N	461.346	0.335	50	40	JCGB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	10224544	ASVPWALPTWDNGJ-UHFFFAOYSA-N	463.516	0.097	50	40	JCGB	
Cc1cc(C)cc(OCC(=O)NNCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1	9561791	SQWWLLTWDWAYME-UHFFFAOYSA-N	460.556	0.836	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@H]1Cl)NNC(=O)c1ccccc1	408683677	NEMMNDVFBZUYII-DJWYYIDESA-N	468.293	0.457	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](Cl)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4896992	TZZHSHPVLPLVKB-NTZUZEMLSA-N	477.919	0.865	50	40	JCGB	
Cc1ccc(S(=O)(=O)NCCNNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	13016796	OVCRWGRBWDSQSM-UHFFFAOYSA-N	466.585	0.992	50	40	JCGB	
COc1cccc(N2C[C@H](C(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2=O)c1	13021186	CHRMDPFSEKNFJG-OAHLLOKOSA-N	460.512	0.760	50	40	JCGB	
CC(=O)OC([C@H](OC(C)=O)C(=O)CBr)[C@@H](OC(C)=O)C(=O)CBr	1564979	CUJQEKITOLUPQY-FUNVUKJBSA-N	460.071	0.710	50	40	JCGB	
O=C(NNC(=S)NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1	10022006	WUICRHHXKSBBPA-UHFFFAOYSA-N	478.552	0.745	50	40	JCGB	
CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)cc1	9309327	GEGHWOITQHUMMF-KBKYJPHKSA-N	489.500	0.773	50	40	JCGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(F)cc1	20211810	ADKXWWRNIBWBLD-ZVHZXABRSA-N	492.529	0.980	50	40	JCGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CCNC1=NS(=O)(=O)c2ccccc21	9631753	RHTRTTFZFVZJHF-UHFFFAOYSA-N	478.556	0.178	50	40	JCGB	
COCc1c(C(=O)N/N=C(/C)c2nnn(-c3ccc([N+](=O)[O-])cc3)c2C)nnn1-c1nonc1N	13424683	RHVZDQBZDVVGTK-UKWGHVSLSA-N	482.421	0.330	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5460016	DJUWKQJNJVMFIU-RSJGLCBASA-N	472.318	0.849	50	40	JCGB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1	9464088	RUJUBZDSDXCTDC-ZHACJKMWSA-N	476.467	0.798	50	40	JCGB	
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C\c1ccc(OC(=O)C[C@@H]2SC(=O)NC2=O)cc1	32509089	GTSPOSNXMZJTMP-CMBCABCVSA-N	494.489	0.831	50	40	JCGB	
O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1	22698472	RNBUJBYOJGDZJS-HNNXBMFYSA-N	495.583	0.512	50	40	JCGB	
O=C(CCNS(=O)(=O)c1cccs1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	9592950	HYRZBTRLBICUOX-UHFFFAOYSA-N	486.597	0.662	50	40	JCGB	
O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1cc2c(cc1Br)OCO2	408730531	HLOZSXKIHSJORP-JJPRUIFNSA-N	479.276	1.093	50	40	JCGB	
COc1ccc(CC(=O)NNC(=O)COc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1	9318212	AYTHOYHBFGADRT-UHFFFAOYSA-N	481.502	0.624	50	40	JCGB	
CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	6075223	YOPNHDBLHYEXAD-JKSUJKDBSA-N	483.591	0.172	50	40	JCGB	
O=C(O)[C@H]1C[C@@H](S(=O)(=O)[C@@H]2C[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2Cl)[C@@H](Cl)C[C@H]1C(=O)O	102084502	DERAMYORCBINPK-YALKTZAFSA-N	475.299	0.744	50	40	JCGB	
CC(=O)NS(=O)(=O)c1ccc(N/C=C2/C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	102676138	TWRDIVHXGFIQSA-ZNBBLSJYSA-N	492.535	0.203	50	40	JCGB	
COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	2645521	GTPZDAISHMHUNP-UHFFFAOYSA-N	483.524	0.117	50	40	JCGB	
O=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)NNC(=O)c1n[nH]c(=O)c2ccccc12	9507896	BPIXFUOGNPKEID-UHFFFAOYSA-N	467.866	0.845	50	40	JCGB	
C#CCN1C(=O)/C(=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21	100728782	FSWFBWPQEVDSMJ-LHLOQNFPSA-N	450.451	0.943	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2N=CN2C(CCl)=CC(=O)N[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5767671	ACKJSXIVBQMKQX-AEDWNXJWSA-N	495.876	0.434	50	40	JCGB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N([C@@H]3CCS(=O)(=O)C3)N(C)C)c2)C[C@@H](C)O1	12778831	XNWFCUZEJXPSLL-BFYDXBDKSA-N	459.590	0.590	50	40	JCGB	
Cn1cccc1CC(=O)NNC(=O)NCCCCCCNC(=O)NNC(=O)Cc1cccn1C	44459944	IMAPLOWEPQFWAH-UHFFFAOYSA-N	474.566	0.370	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)c2ccccc21	100282952	KUUXWZZUKSNIMR-PUBDGOLOSA-N	450.451	0.865	50	40	JCGB	
CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3864907	PHPORVCFUJGLBK-BUVRLJJBSA-N	474.539	0.986	50	40	JCGB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NNC(=O)c1cnccn1	11531732	MHIMLLBRZCRDMV-ZDUSSCGKSA-N	467.529	0.109	50	40	JCGB	
CC(=O)O[C@@H]1[C@H](CI)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5732079	QSYWOQIXQODCDZ-MRTXSQPYSA-N	458.201	0.505	50	40	JCGB	
COc1cc(/C=N\NC(=O)CN2CCOCC2)cc(I)c1OCC(=O)O	408994632	IFNBPTHKWNDVQL-LSCVHKIXSA-N	477.255	0.546	50	40	JCGB	
COc1ccc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)c(OC)c1OC	2242835	XLWAIKORPNAJQS-LSHDLFTRSA-N	471.478	0.618	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5462063	IBVNNVNKILNDQJ-NNPSNHGLSA-N	472.318	0.849	50	40	JCGB	
O=C(CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1CCOCC1	100507628	YJCKJUMSYSQRHJ-MBBWPEKLSA-N	450.127	0.623	50	40	JCGB	
CC(=O)NS(=O)(=O)c1ccc(N/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	8993466	TWRDIVHXGFIQSA-PACYTGELSA-N	492.535	0.203	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1	9882998	YKEBWMRACNELQK-GOSISDBHSA-N	458.540	0.812	50	40	JCGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	70707139	ZRIHHCCGRCSDSV-MQZYIPKXSA-N	498.529	0.963	50	40	JCGB	
COc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1OC	9954785	JMRKJSWAVJSMRX-UHFFFAOYSA-N	478.527	0.210	50	40	JCGB	
O=C(O)[C@H]1C[C@@H](S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2Cl)[C@@H](Cl)C[C@H]1C(=O)O	102084507	DERAMYORCBINPK-WCYSPJDLSA-N	475.299	0.744	50	40	JCGB	
COC(=O)c1ccc(/C=N/NC(=O)COCC(=O)N/N=C/c2ccc([C@H](O)OC)cc2)cc1	8935172	RGSRNAFFFUTEEW-YFAHYVOUSA-N	456.455	0.728	50	40	JCGB	
COC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCOCC3)NC(=O)[C@@H]2C(=O)OC)cc1	409322061	VUWNMLQGONWOGM-QZTJIDSGSA-N	473.507	0.803	50	40	JCGB	
O=C(CCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@@H]1CS(=O)(=O)C[C@H]1Cl	4429758	KYQUMUVIAKEBSQ-WRWGMCAJSA-N	451.346	0.442	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Br)c2)c1CN1CCOCC1	23203334	IEBIUECTWWTSSA-AWQFTUOYSA-N	476.295	0.591	50	40	JCGB	
C=CCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2nn(CC)c(=O)c3ccccc23)c1	17190876	OYORTHFFJUVEJM-UHFFFAOYSA-N	455.496	0.956	50	40	JCGB	
CC(C)C[C@H](NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)O	5706688	YNQMLXYDEXCIBF-XDQVBPFNSA-N	466.626	0.253	50	40	JCGB	
CC(=O)O[C@@H]1[C@@H](CI)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5732082	QSYWOQIXQODCDZ-KSTCHIGDSA-N	458.201	0.505	50	40	JCGB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O	408653556	ILSJRMNOBDPKBP-OAHLLOKOSA-N	484.465	0.202	50	40	JCGB	
Cc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	9587231	VDMROZRMMZYACF-XNTDXEJSSA-N	462.466	0.802	50	40	JCGB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NNC(=O)c1ccccc1	3314947	IDUWUSQLOJBXND-SJCJKPOMSA-N	469.903	0.372	50	40	JCGB	
COc1cc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Br)c1O	35188785	VYXJRUPWVMMLKP-IOXNKQMXSA-N	465.264	0.061	50	40	JCGB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	409265183	STELKQYRJLOIGS-DHRITJCHSA-N	468.466	0.419	50	40	JCGB	
O=C1OC(=O)[C@@H]2[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N1[C@H]3C(=O)OC(=O)[C@@H]3[C@H](c3ccc([N+](=O)[O-])cc3)N21	104204853	PNKQZRLRTWOQMT-CKYTUPMTSA-N	494.372	0.968	50	40	JCGB	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1	8991224	XJSRRDSXHZDASP-LWLPBDFMSA-N	450.498	0.026	50	40	JCGB	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C)c1cccc(-n2cnnn2)c1	33910942	IRRSCZLVIRFCHU-VSTYNWQHSA-N	491.520	0.737	50	40	JCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccccc1	408654566	KHJUEAWUQCBPCT-OAHLLOKOSA-N	469.410	0.093	50	40	JCGB	
COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1	409158032	XFDCWYODGAZPMW-CVKSISIWSA-N	456.499	0.993	50	40	JCGB	
COC(=O)c1ccc(C(=O)OC)c(N/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	8991070	XAGCBIJHTTUYSR-XGHPXPSOSA-N	487.490	0.952	50	40	JCGB	
O=C(CNC(=O)c1cccc(F)c1)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9631182	QSSSCRORQDLGDC-UHFFFAOYSA-N	464.475	0.038	50	40	JCGB	
Cn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2c1=O	9509235	FVGCYJCWNQQYAD-CYBMUJFWSA-N	463.450	0.519	50	40	JCGB	
O=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N1[C@H]3C(=O)OC(=O)[C@@H]3[C@H](c3ccc([N+](=O)[O-])cc3)N21	104204856	PNKQZRLRTWOQMT-ONTMVUMWSA-N	494.372	0.968	50	40	JCGB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N([C@@H]3CCS(=O)(=O)C3)N(C)C)CC2)c1	24768127	QRRIYMHIFODPOQ-GOSISDBHSA-N	471.601	0.782	50	40	JCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)NNC(=O)c1ccccc1Cl	408655792	MFQDDBFUDPURNU-AWEZNQCLSA-N	458.858	0.838	50	40	JCGB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CCC(=O)N3CCOCC3)c2)cc1	17396775	TVRRDVGFCJVMIL-UHFFFAOYSA-N	490.538	0.896	50	40	JCGB	
CCc1nc2ccccc2n1CC(=O)NNC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21	9126020	PUBQKAFWPQHXHM-ZDUSSCGKSA-N	454.512	0.873	50	40	JCGB	
CCOc1ccccc1OCC(=O)NNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	26736137	XMAYUXUSZAPMGM-UHFFFAOYSA-N	493.538	0.955	50	40	JCGB	
O=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	10104997	KXWPBEYLSAICLJ-LBPRGKRZSA-N	462.505	0.650	50	40	JCGB	
O=C(CCBr)N1CC[N+]2(CC1)CC[N+]1(CCN(C(=O)CCBr)CC1)CC2	1842693	JXEICPOBKSQAIU-UHFFFAOYSA-N	496.288	0.888	50	40	JCGB	in-man
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)ccc1OCC(N)=O	2446726	JGCQMFBCZKRCSY-GZIVZEMBSA-N	483.470	0.598	50	40	JCGB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)cc2)C[C@@H](C)O1	12804335	CJSZVUQXEJLYRN-INMHGKMJSA-N	459.590	0.590	50	40	JCGB	
COC(=O)C[C@H]1C(=O)NCCN1CN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	22749584	SFAVWTLRCOOZTI-SSOJOUAXSA-N	491.504	0.323	50	40	JCGB	
CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(O)cc1	9232759	UCDSORMVPAXSAO-CIAFOILYSA-N	469.491	0.903	50	40	JCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC(C)C)o2)cc1	408871068	XPKOOEDHXBQTPK-MSXFZWOLSA-N	471.470	0.686	50	40	JCGB	
COC(=O)C[C@H]1C(=O)NCCN1CN1C(=O)[C@]2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	250431313	SFAVWTLRCOOZTI-GKVSMKOHSA-N	491.504	0.323	50	40	JCGB	
Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)NNC(=S)NCCCN2CCOCC2)cc1	13959908	JYMIBVICZUXYQT-UHFFFAOYSA-N	461.548	0.979	50	40	JCGB	
CN(Cc1c(C(=O)N/N=C/c2ccc(OCC(N)=O)cc2)nnn1-c1nonc1N)c1ccccc1	2419606	NHLHSVCWKYFHOQ-OPEKNORGSA-N	490.484	0.497	50	40	JCGB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NNC(=O)c1cnccn1	11531738	MHIMLLBRZCRDMV-CYBMUJFWSA-N	467.529	0.109	50	40	JCGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccccc2OCC(=O)N2CCOCC2)cc1OC	409257669	UBZZZTODZBDBAW-JVWAILMASA-N	498.536	0.750	50	40	JCGB	
C#CCOc1c(I)cc(/C=N/NC(=O)Cn2nnnc2N)cc1OC	2188195	ICQSYEGGNVHZGO-REZTVBANSA-N	455.216	0.031	50	40	JCGB	
O=C(CNC(=O)c1ccccc1Cl)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	2617056	HFXATAMVZOAXQV-UHFFFAOYSA-N	480.930	0.552	50	40	JCGB	
COc1ccc(N2C(N)=C(C#N)[C@@]3(C(=O)N(CC(N)=O)c4ccccc43)C3=C2COC3=O)cc1	20737496	TXUYQZSWQFRQQZ-XMMPIXPASA-N	457.446	0.790	50	40	JCGB	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)N1CCOCC1	100507630	YJCKJUMSYSQRHJ-BEQXCEGASA-N	450.127	0.623	50	40	JCGB	
CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1	2447121	NYDBDLXMAZBIRE-DNTJNYDQSA-N	468.507	0.483	50	40	JCGB	
O=C(COc1ccccc1F)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	13009746	GYUHKURAYNMUNR-UHFFFAOYSA-N	457.505	0.677	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1cccc(O)c1	9235635	YAHYVVCFUCCCET-AWQFTUOYSA-N	455.464	0.513	50	40	JCGB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	12576436	HTXQKOGXISPNDG-IAGOWNOFSA-N	460.512	0.183	50	40	JCGB	
CC(C)C[C@H](NC(=O)[C@@H](N)CSSC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)O	5706686	YNQMLXYDEXCIBF-KPWCQOOUSA-N	466.626	0.253	50	40	JCGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c(N3CCC(C(N)=O)CC3)nc12	13811112	QKNQEJPHRPOSTF-XCMFGDQWSA-N	464.526	0.907	50	40	JCGB	
CCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1	9308144	GTZVNHAWVWEQOB-DNTJNYDQSA-N	453.492	0.980	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5369391	AOUKENUMKWIYHM-OLMNGRFOSA-N	481.842	0.001	50	40	JCGB	
O=C(CNC(=O)NCc1ccc(F)cc1)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	22616186	UENNSVVQXXYEBE-UHFFFAOYSA-N	477.518	0.871	50	40	JCGB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2Cl)CC1=O	408652163	FONPHDPRJWCXKT-CYBMUJFWSA-N	488.884	0.846	50	40	JCGB	
COCc1c(C(=O)N/N=C/c2c(OC)ccc(OC)c2Br)nnn1-c1nonc1N	2737467	DSPCVPSSJMTAQU-KPSZGOFPSA-N	481.267	0.923	50	40	JCGB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	95349361	HTXQKOGXISPNDG-CALCHBBNSA-N	460.512	0.183	50	40	JCGB	
COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	8684006	MXKZVFMEJPHVDL-ZVHZXABRSA-N	490.538	0.605	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N	1790651	BASQSZMRTZGQBH-PGGKNCGUSA-N	462.430	0.413	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1cccc(-n2ncnn2)c1	8738325	LSNYHUZZGXXVMB-ZMOGYAJESA-N	477.493	0.348	50	40	JCGB	
O=C(NNC(=O)C1CCN(c2ccc3nncn3n2)CC1)c1cccc(S(=O)(=O)N2CCCC2)c1	23081942	WWZZQOWFOBNRDL-UHFFFAOYSA-N	498.569	0.586	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccccc1O	9289171	GZBNFRVKMDNAHW-AWQFTUOYSA-N	455.464	0.513	50	40	JCGB	
O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NNC(=S)NCCN1CCOCC1	23424338	FDQJYPIYKYQYNH-UHFFFAOYSA-N	483.538	0.201	50	40	JCGB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)/C(C#N)=C2/Nc3ccccc3S2)n(C)c1=O	103422203	XICWXIHWAPLNSX-WQRHYEAKSA-N	452.452	0.499	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)c3ccc(=O)[nH]n3)cc2)cc1	3314283	QSPHAXITSHUOCL-UHFFFAOYSA-N	455.496	0.974	50	40	JCGB	
COc1ccc(/C=N\NC(=O)N/N=C\c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O	31924798	PAENYCHOFFBCJS-JZAWIKSFSA-N	486.484	0.864	50	40	JCGB	
O=C(CCCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)Cn1nnc(-c2ccccc2)n1	9283501	ACMLPLPZIDSQHF-UHFFFAOYSA-N	468.499	0.006	50	40	JCGB	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@H]3CCCO3)o2)cc1	408866790	GRDOUDLYXQRTPO-UOKWBDCBSA-N	455.471	0.588	50	40	JCGB	
COc1cc(OC)cc(C(=O)NNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1	8692838	PCPYQIBIBRNIOO-UHFFFAOYSA-N	493.538	0.737	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1	17406790	AHWHRKPXAPQHFR-HNNXBMFYSA-N	494.595	0.787	50	40	JCGB	
O=C[C@@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)[C@H](O)[C@H](O)[C@H](O)CO	4773992	QUWVVHFKWPEBLS-IZBJGVDFSA-N	465.374	0.052	50	40	JCGB	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	5226233	WAELFWPRCUOKPX-GYDVNGORSA-N	494.928	0.745	50	40	JCGB	biogenic
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NNC(=O)C1CC1	26967979	FMEMTVJDNZEBPY-KRWDZBQOSA-N	452.533	0.019	50	40	JCGB	
COC(=O)c1ccc(N(C)CC/C(CNc2nc(N)[nH]c(=O)c2[N+](=O)[O-])=N\NC(N)=O)cc1	4824656	CXHJNGTTXSBKRL-BHGWPJFGSA-N	461.439	0.010	50	40	JCGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)c1OC	8781127	TYSHMNAWLOXHBI-SSDVNMTOSA-N	455.479	1.000	50	40	JCGB	
CN(CC(=O)NNC(=O)CCc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(Cl)cc1	3303634	BITHHHBANJEUCG-UHFFFAOYSA-N	477.930	0.977	50	40	JCGB	
O=C(CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C[C@H]2[C@@H](Br)[C@H]1Br)N1CCOCC1	8449839	YJCKJUMSYSQRHJ-HGPWQKRLSA-N	450.127	0.623	50	40	JCGB	
COc1cc(C(=O)NNC(=S)NC[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	9662842	PLSSLIHSCFFDQB-HNNXBMFYSA-N	452.533	0.221	50	40	JCGB	
CCOC(=O)C1=C2SC(C(=O)OC)=CC(=O)N2C(N)=C(C#N)[C@]12C(=O)Nc1ccccc12	3771351	GDUSACGVCUGXGO-NRFANRHFSA-N	452.448	0.991	50	40	JCGB	
Cc1ccsc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	2451517	WULXDVSBNGIWEM-CIAFOILYSA-N	450.542	0.958	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)[C@H]1COc2ccccc2O1	9662534	UYZIVSDYUSNTCE-LJQANCHMSA-N	461.496	0.617	50	40	JCGB	
NC(=O)COc1ccc(C(=O)NNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1	12912761	LDKUPJAOZXKVGK-UHFFFAOYSA-N	454.464	0.674	50	40	JCGB	
O=C(NNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1COc2ccccc2O1	9594223	NEMBXPBCUQGVDV-SFHVURJKSA-N	467.525	0.621	50	40	JCGB	
COCCNC(=O)CSC1=C(C#N)[C@@H](c2ccc(C(=O)OC)cc2)[C@@H](C(=O)OC)C(=O)N1	409302758	JZNVJBAZWDUQRC-IAGOWNOFSA-N	461.496	0.707	50	40	JCGB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CNC(=O)NCc2ccccc2)c1	24713819	RVOOICHLJDKXAW-UHFFFAOYSA-N	461.544	0.978	50	40	JCGB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O	408651817	FHIBEOSIVJMBBS-HNNXBMFYSA-N	454.439	0.193	50	40	JCGB	
COc1cc([C@@H]2SS[C@@]34C[C@]56O[C@@H]5C=C[C@@H](O)[C@H]6ON3C(=O)[C@H]2NC4=O)cc(O)c1OC	575409095	FPZAVHZKGPHZDB-KUKVOONMSA-N	480.520	0.641	50	40	JCGB	
C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	9378020	DNBLVBRVXBBAFL-XTZCOPOCSA-N	455.496	0.673	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CN1CCOCC1	20065043	VKMYLYZVYRHWOO-AWQFTUOYSA-N	476.295	0.591	50	40	JCGB	
COc1ccc(/C=N/NC(=O)N/N=C/c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O	6138079	PAENYCHOFFBCJS-VNIJRHKQSA-N	486.484	0.864	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)cc1	9910931	GIPKIANKPBBAJH-CLVCIHKQSA-N	494.595	0.742	50	40	JCGB	
Cc1ccc(S(=O)(=O)CCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1	9508507	WMKOIWBUKWEMNL-UHFFFAOYSA-N	467.569	0.935	50	40	JCGB	
COCCOC(=O)[C@@H](C)OC(=O)OCCOOCCOC(=O)O[C@H](C)C(=O)CCOC	100417913	GAOHQRSUXXFLNI-ZIAGYGMSSA-N	454.425	0.813	50	40	JCGB	
C=CCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C(=O)OCC)cc2)o1	408868052	MEGPUZICBCALBP-MXAYSNPKSA-N	469.454	0.464	50	40	JCGB	
CC(C)/C=C(\C#N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)CC(C)C)CC1	643586542	ORKIEQBWDCIPBW-AIBDDGKSSA-N	453.580	0.689	50	40	JCGB	
COc1cc(/C=N\NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(Br)c1O	33097016	CJUCJJZRLWWYES-IOXNKQMXSA-N	465.264	0.061	50	40	JCGB	biogenic
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)Nc1ccc(OC)cc1	3764688	MVNJTSVXDUZMOG-DDYRAIOVSA-N	489.513	0.505	50	40	JCGB	
C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1	12916306	MGOKQQKFTOKTLS-OAHLLOKOSA-N	464.519	0.990	50	40	JCGB	
COc1ccc(CC(=O)NNC(=O)COc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1	12975987	XINYASJQNPBQLQ-UHFFFAOYSA-N	477.539	0.793	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](Cl)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4896990	TZZHSHPVLPLVKB-RHQZKXFESA-N	477.919	0.865	50	40	JCGB	
O=C(CN1C(=O)C[C@H](NC(=O)OCc2ccccc2)C1=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	104096620	LVFNEVPWGATALD-KRWDZBQOSA-N	484.421	0.670	50	40	JCGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1	2447290	IXXNBOHPNODMAI-FBCYGCLPSA-N	455.464	0.426	50	40	JCGB	
COCc1c(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)nnn1-c1nonc1N	13382225	QCSXXCFOYPQWPE-UHFFFAOYSA-N	462.224	0.228	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)COc2ccccc2F)cc1S(=O)(=O)N1CCOCC1	14183912	OECFEDQGFKDKCK-UHFFFAOYSA-N	467.475	0.695	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)NCc1ccccc1	3769881	NGCMKIBTFWMUPU-OLROSQPISA-N	490.516	0.918	50	40	JCGB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	95349362	HTXQKOGXISPNDG-IRXDYDNUSA-N	460.512	0.183	50	40	JCGB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1SC(=O)NCCCl	5766146	CNGPIUAVKJEUAS-CQJMVSDSSA-N	468.912	0.324	50	40	JCGB	
CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)NN	5957290	JKHZLJSZSBEUST-SJORKVTESA-N	480.518	0.443	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](n2cc(CBr)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5439002	WRLXKHDYECUQBV-JSRQGNBESA-N	492.279	0.429	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccc(F)cc2)nnn1-c1nonc1N	9307927	VZUKAYOFZPNMEN-YCPBAFNGSA-N	464.421	0.847	50	40	JCGB	
N#Cc1ccccc1OCC(=O)NNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9883838	SBGKJLYRGSVQGL-UHFFFAOYSA-N	499.549	0.398	50	40	JCGB	
CSCC[C@H](NC(N)=O)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	13134141	YJYDJLPYSHZSJE-HNNXBMFYSA-N	457.578	0.412	50	40	JCGB	
COc1ccc(/C(C)=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1[N+](=O)[O-]	33887603	GPXXXOJGSTWQOX-SRZZPIQSSA-N	470.450	0.899	50	40	JCGB	
COCCNC(=O)C(=O)N/N=C/c1cc(Br)ccc1OCC(=O)NCc1ccco1	408601143	AEDVJJSZJLNQLR-AUEPDCJTSA-N	481.303	0.950	50	40	JCGB	
C[C@H](Br)C(=O)NNC(=O)c1ccc(C(=O)NNC(=O)[C@H](C)Br)cc1	3145615	WLNOUNUALSYKJS-YUMQZZPRSA-N	464.114	0.775	50	40	JCGB	
CC(C)C[C@H](NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O	5706687	YNQMLXYDEXCIBF-XUXIUFHCSA-N	466.626	0.253	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](n2ncnc2CBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5706509	HKKIXIBVQZHOTI-JVNPIMRCSA-N	492.279	0.429	50	40	JCGB	
COc1ccccc1/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C	13805195	QYXWHDNNFBLBJA-UFFVCSGVSA-N	469.491	0.816	50	40	JCGB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2N[P@@](=O)(N(CCCl)CCCl)O[C@H]21	105373209	STJZLWRMEBNJRE-XZOUDARGSA-N	452.239	0.543	50	40	JCGB	
COCc1cc(C)n(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c(=O)c1C#N	409005193	DKYMIZCHWZUKAD-MXAYSNPKSA-N	481.513	0.985	50	40	JCGB	
CCc1ccc(OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1	12883528	WFGNGOABYHNRAD-UHFFFAOYSA-N	460.512	0.210	50	40	JCGB	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)N1CCOCC1	102072160	YJCKJUMSYSQRHJ-IEOIMIPYSA-N	450.127	0.623	50	40	JCGB	
COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1	3419976	UYFSMUZHOUVNTC-UHFFFAOYSA-N	467.475	0.939	50	40	JCGB	
N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NC[C@H]1CCCO1	2202422	FPEMDMVXLDZTQY-NWNNTGRJSA-N	450.499	0.598	50	40	JCGB	
CCOP(=O)(NC(=S)NNC(=O)c1ccncc1)NC(=S)NNC(=O)c1ccncc1	5015018	MFGISGZDNUKYDL-UHFFFAOYSA-N	482.488	0.539	50	40	JCGB	
O=C(COc1ccc(/C=N\NC(=O)CC(=O)NCc2cccnc2)cc1)NC[C@@H]1CCCO1	58873280	WGBVNHKOVREMCN-MRYGXTKYSA-N	453.499	0.912	50	40	JCGB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)c1	138728977	OJGGMTBXEQTKIN-MRXNPFEDSA-N	484.465	0.202	50	40	JCGB	
COC(=O)C[C@@H]1C(=O)NCCN1CN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	22749588	SFAVWTLRCOOZTI-CRICUBBOSA-N	491.504	0.323	50	40	JCGB	
N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NC[C@@H]1CCCO1	2202425	FPEMDMVXLDZTQY-MOKGIYGOSA-N	450.499	0.598	50	40	JCGB	
NC(=O)COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1	2383267	BOYHRSQNJVJYAT-YCPBAFNGSA-N	495.431	0.579	50	40	JCGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/C=N/NC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1	39252971	BQUZVMQREIAUNV-FAMBNMPASA-N	460.494	0.250	50	40	JCGB	
O=C[C@@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H](O)[C@H](O)[C@H](O)CO	4773994	QUWVVHFKWPEBLS-HNBVOPMISA-N	465.374	0.052	50	40	JCGB	
COc1cc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC	9535864	ZGRFXCZOAPGYFU-UHFFFAOYSA-N	494.526	0.753	50	40	JCGB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1	102403430	MKILOLRFVHHCQM-CALCHBBNSA-N	464.544	0.653	50	40	JCGB	
Cc1ccc(NCC(=O)NNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	9634912	WGGMHBPUQXPINC-UHFFFAOYSA-N	487.582	0.868	50	40	JCGB	
Cn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccc(NS(C)(=O)=O)cc1	6088972	LORIQOOYWRXVGA-UHFFFAOYSA-N	450.502	1.000	50	40	JCGB	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)CC1	8914940	LHMGAANDVDNDRL-KJCUYJGMSA-N	484.582	0.355	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1-c1ccc2c(c1)OCO2	9327899	HMZBRAFZCUJNFJ-LIMNOBDPSA-N	492.408	0.856	50	40	JCGB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)[C@H]1C[C@H]1C)c(=O)n2Cc1ccccc1	10161553	SWXXNADOZOPVKU-WBVHZDCISA-N	452.515	0.867	50	40	JCGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@@H](C)C3)nc12	104005898	DSLVKIXJFZKOGQ-WTMMVUHVSA-N	485.566	0.827	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCCC1	13138253	GIWPHASTKCHRSJ-UHFFFAOYSA-N	471.499	0.530	50	40	JCGB	
CSCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	6075224	YOPNHDBLHYEXAD-HZPDHXFCSA-N	483.591	0.172	50	40	JCGB	
O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	10104998	KXWPBEYLSAICLJ-GFCCVEGCSA-N	462.505	0.650	50	40	JCGB	
C=CCOc1cc(N(CC)CC)ccc1/C=N/NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	16678459	DUELKKHWDXNPEY-DHRITJCHSA-N	467.530	0.995	50	40	JCGB	
COc1ccccc1NS(=O)(=O)c1ccc(NNC(=O)[C@@H](C)NC(N)=O)c([N+](=O)[O-])c1	9612396	HVLWABGSMJEXTK-SNVBAGLBSA-N	452.449	0.904	50	40	JCGB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1	18208186	MKILOLRFVHHCQM-IAGOWNOFSA-N	464.544	0.653	50	40	JCGB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21	9057556	ZDKAIGNXGHCLEG-OVVQPSECSA-N	457.450	0.491	50	40	JCGB	
O=C(COc1ccc(/C=N\NC(=O)CC(=O)NCc2cccnc2)cc1)NC[C@H]1CCCO1	58873284	WGBVNHKOVREMCN-KBEBEBKOSA-N	453.499	0.912	50	40	JCGB	
COC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1	2551580	UYUJRXUUVCPTRO-UHFFFAOYSA-N	465.269	0.889	50	40	JCGB	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)n(C)c1=O	12602768	BTFMEMYXMVYFBB-UHFFFAOYSA-N	498.503	0.748	50	40	JCGB	
CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1	9331249	FYBJSHTYLXKSPW-DNTJNYDQSA-N	469.491	0.816	50	40	JCGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	100782124	ZRIHHCCGRCSDSV-ITMIQDEGSA-N	498.529	0.963	50	40	JCGB	
COC(=O)c1ccc([C@H]2C(C#N)=C(SCC(=O)N3CCOCC3)NC(=O)[C@H]2C(=O)OC)cc1	409322062	VUWNMLQGONWOGM-ROUUACIJSA-N	473.507	0.803	50	40	JCGB	
O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1	22698473	RNBUJBYOJGDZJS-OAHLLOKOSA-N	495.583	0.512	50	40	JCGB	
COc1cc(C(=O)NNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc(OC)c1OC	29549269	OPGIHAAIFKNLOC-QFIPXVFZSA-N	456.455	0.941	50	40	JCGB	
COC(=O)c1ccc(/C=N/NC(=O)COCC(=O)N/N=C/c2ccc([C@@H](O)OC)cc2)cc1	6905668	RGSRNAFFFUTEEW-FFOXUUQRSA-N	456.455	0.728	50	40	JCGB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N([C@@H]3CCS(=O)(=O)C3)N(C)C)c2)C[C@@H](C)O1	12778834	XNWFCUZEJXPSLL-HLLBOEOZSA-N	459.590	0.590	50	40	JCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)N3CCCC3)o2)cc1	408876653	QUSSBCXVRJMONO-QFEZKATASA-N	483.481	0.784	50	40	JCGB	
Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)o1	9089736	TXBCKABZEQMKEX-LIMNOBDPSA-N	450.419	0.609	50	40	JCGB	
COc1cc([C@@H]2SS[C@@]34C[C@]56O[C@@H]5C=C[C@H](O)[C@@H]6ON3C(=O)[C@H]2NC4=O)cc(O)c1OC	575409100	FPZAVHZKGPHZDB-YHZMZNSWSA-N	480.520	0.641	50	40	JCGB	
CCOc1ccc(/C=N/NC(=O)Cn2nc(-c3nonc3N)nc2-c2nonc2N)cc1OC	2215467	IHMZTCUROVJWPB-QPSGOUHRSA-N	469.422	0.100	50	40	JCGB	
O=C(NNC(=S)NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	25499384	ZPBRGCAVTXSWFK-FQEVSTJZSA-N	481.578	0.721	50	40	JCGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408656697	IUQYMAMUZKJCRV-ZMPPFODHSA-N	490.310	0.949	50	40	JCGB	
O=C(CCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@H]1CS(=O)(=O)C[C@H]1Cl	4429757	KYQUMUVIAKEBSQ-IWDIQUIJSA-N	451.346	0.442	50	40	JCGB	
O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1csc(N2CCOCC2)n1	8937131	HTEZQMLXONSOJZ-UHFFFAOYSA-N	479.584	0.842	50	40	JCGB	
COc1ccccc1/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1OC)C=2C(N)=O	9308357	HVKAPGYFCPRTFV-LOHYDARVSA-N	460.515	0.840	50	40	JCGB	
COc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCC#N	19798694	HPMLSCGGLOVDHB-VXLYETTFSA-N	458.256	0.984	50	40	JCGB	
N#CC(C#N)=C1c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2-c2c1cc(S(N)(=O)=O)cc2[N+](=O)[O-]	8626851	NSGRKGBYCJDUFV-UHFFFAOYSA-N	476.408	0.627	50	40	JCGB	
Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)N/N=C2/C(=O)Nc3ccccc32)n(C)c1=O	10272108	DMCGUHHTZYUADZ-UHFFFAOYSA-N	486.492	0.518	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c2N=CN2C(CCl)=CC(=O)N[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5767673	ACKJSXIVBQMKQX-MIYZYVLGSA-N	495.876	0.434	50	40	JCGB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N([C@@H]3CCS(=O)(=O)C3)N(C)C)cc2)C[C@@H](C)O1	12804325	CJSZVUQXEJLYRN-BFYDXBDKSA-N	459.590	0.590	50	40	JCGB	
O=C(NNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)c1c(O)c2cccc3c2n(c1=O)CC3	100870754	MZTMCLLGRCAUFV-UHFFFAOYSA-N	458.430	0.915	50	40	JCGB	
Nc1nonc1-c1nc(-c2nonc2N)n(CC(=O)N/N=C/c2ccc(Br)cc2)n1	2240555	YRNJFNUHSBQDIE-PTXOJBNSSA-N	474.239	0.455	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2\C(=O)Nc3ccccc32)c1-c1cccc([N+](=O)[O-])c1	3664452	PGSOVJHZWDUMIJ-UHFFFAOYSA-N	460.370	0.894	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C/[C@H]3C(=O)Nc4ccc(Br)cc43)c2n(C)c1=O	16363757	YLVDRZRHQJMPQS-WQXMTZPFSA-N	474.275	0.034	50	40	JCGB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NNC(=O)c3sc(N4CCOCC4)nc3C)ccc21	9885390	GVAOKJUIHRILFP-UHFFFAOYSA-N	458.500	0.386	50	40	JCGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1	16321270	SKYJVQNPAZKVEK-SSDVNMTOSA-N	461.500	0.280	50	40	JCGB	
CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	12411655	PBIWWYZVJCLVJU-LSHDLFTRSA-N	473.494	0.864	50	40	JCGB	biogenic,in-vitro
CN(C)N(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1	25050894	IPYLTJNZQXQXFC-GDBMZVCRSA-N	473.573	0.103	50	40	JCGB	
COc1cc(/C=N/NC(=O)c2cccnc2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	408974011	ULSDSCYXBWHYLE-BHGWPJFGSA-N	463.454	0.931	50	40	JCGB	
C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cc(Br)cc(Br)c1O	1800948	CPAVACPUZMUYMG-QOJZMSBDSA-N	476.085	0.640	50	40	JCGB	
COC(=O)COc1ccc(/C=N\NC(=O)CN2CCOCC2)cc1I	408995043	LAUWIXDLPYKLAU-NVMNQCDNSA-N	461.256	0.625	50	40	JCGB	
CCOc1cc(C(=O)NNC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc(OCC)c1OCC	24763399	WHOLFXMXPBDZCG-HOTGVXAUSA-N	497.570	0.679	50	40	JCGB	
COc1ccc(/C(C)=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1OC	33438463	QONRWZUCVSCXDH-WSDLNYQXSA-N	455.479	1.000	50	40	JCGB	
COc1ccccc1OCC(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	3324342	PUVWCOGXVOOXBT-UHFFFAOYSA-N	467.475	0.695	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])nnn1-c1nonc1N	9232529	QWNANDHIXGMFAI-NGYBGAFCSA-N	470.435	0.325	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)ccc1OCC(=O)N1CCOCC1	409250632	NHIRKSDIYIJPBE-MFKUBSTISA-N	478.546	0.704	50	40	JCGB	
COc1ccc(CNC(=O)C(=O)N/N=C/c2ccccc2OCC(=O)N2CCOCC2)cc1	409265744	OKTWFFOFHHJSFP-MFKUBSTISA-N	454.483	0.699	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](n2ncnc2CBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5706511	HKKIXIBVQZHOTI-PYIOCPRISA-N	492.279	0.429	50	40	JCGB	
COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21	9551056	ITNZTINERDNITH-UHFFFAOYSA-N	494.913	0.782	50	40	JCGB	
CN(C)N(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@@H]1CCS(=O)(=O)C1	12944861	MDJQHAQEOQIJRD-LSDHHAIUSA-N	454.574	0.340	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4995704	GKFKUZBTGYKBFS-RFBLXINOSA-N	481.842	0.001	50	40	JCGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/C=N/NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1	17466531	BQUZVMQREIAUNV-NRSDUPBSSA-N	460.494	0.250	50	40	JCGB	
COCc1cc(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c(=O)c1C#N	98087130	DKYMIZCHWZUKAD-DHRITJCHSA-N	481.513	0.985	50	40	JCGB	
O=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)N/N=C\c1ccc(O)c(S(=O)(=O)O)c1	104370983	OBKUCJMOSIPUET-DNRQYRRUSA-N	458.430	0.258	50	40	JCGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1O	9242526	YOYRUVJEECQQBK-KPSZGOFPSA-N	471.463	0.131	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c2ccccc21	100282889	QSFBBYILMLKRGN-QQTULTPQSA-N	452.423	0.228	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](n2ncnc2CBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5706508	HKKIXIBVQZHOTI-YYESSZKYSA-N	492.279	0.429	50	40	JCGB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)c2)C[C@@H](C)O1	12778840	XNWFCUZEJXPSLL-UXLLHSPISA-N	459.590	0.590	50	40	JCGB	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@H]1C)c1cccc(-n2cnnn2)c1	33910941	IRRSCZLVIRFCHU-VAWZZMLVSA-N	491.520	0.737	50	40	JCGB	
CCOC(=O)C1=C2SC(C(=O)OC)=CC(=O)N2C(N)=C(C#N)[C@@]12C(=O)Nc1ccccc12	3771350	GDUSACGVCUGXGO-OAQYLSRUSA-N	452.448	0.991	50	40	JCGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)CN1CCCc2ccccc21	9130961	NMXUWAABTLZDIX-UHFFFAOYSA-N	474.539	0.726	50	40	JCGB	
NC(=O)N/N=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1	15721695	LQKMBGDXENCOTJ-KZSFWESRSA-N	454.487	0.411	50	40	JCGB	
O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2CCCC2=O)cc1	16044679	IPKLDLIJLQURBT-UHFFFAOYSA-N	472.523	0.909	50	40	JCGB	
Cc1cc(CC(=O)NNC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)n[nH]1	9376382	XSQHYUIOLTXSCF-SFHVURJKSA-N	451.505	0.182	50	40	JCGB	
C/C(O)=C/C(=O)/C(C(=O)Oc1cc(C)oc(=O)c1/C(C)=N/NC(=O)C[C@H](O)C(=O)O)=C(\C)O	101152608	JFACYWOCEYDUMQ-GUAQRIJTSA-N	466.399	0.392	50	40	JCGB	
CC(=O)O[C@@H]1[C@@H](CI)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	4277080	QSYWOQIXQODCDZ-RGDJUOJXSA-N	458.201	0.505	50	40	JCGB	
CCOC(=O)C(=N/O)/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21	9019484	HZAROANOBMTEAY-HQOHHPJFSA-N	482.461	0.294	50	40	JCGB	
CCNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OCC)c1	409168210	LITMIBRRZDFKLQ-SSDVNMTOSA-N	485.335	0.672	50	40	JCGB	
CCn1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O	9951077	QJCZRICYYMIBSA-UHFFFAOYSA-N	485.522	0.512	50	40	JCGB	
O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)COc1ccc(Cl)cc1	9255279	XMWSDESUYYIGRB-UHFFFAOYSA-N	494.913	0.538	50	40	JCGB	
COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	3864908	SMBUQOOKORKJOJ-ZVHZXABRSA-N	490.538	0.605	50	40	JCGB	
CC[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@H]1C(=O)OC(=O)[C@H]1C	599395142	GGZMXIGZNXYOJL-JOJZBXKZSA-N	498.481	0.189	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21	9339764	QFCSSEYZPRLLHG-IBIUPZKISA-N	450.451	0.865	50	40	JCGB	
Cc1nn(Cc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)o2)c(C)c1[N+](=O)[O-]	22575736	VXMZPFSGDMKWGA-UHFFFAOYSA-N	465.536	0.881	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccccc1	408683682	NEMMNDVFBZUYII-LHVLRZJLSA-N	468.293	0.457	50	40	JCGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc(Br)cc2)c2ccccc21	1282694	VGPZKQRNICXTLP-ULJHMMPZSA-N	458.272	0.531	50	40	JCGB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NNC(=O)c1ccccc1	3314949	IDUWUSQLOJBXND-PXAZEXFGSA-N	469.903	0.372	50	40	JCGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1	14249012	KZEQWHOHXGBGRT-UHFFFAOYSA-N	453.542	0.948	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(F)c1)C=2C(=O)NCc1ccccc1	33431909	ZAWORNYEHPGARZ-ZMUHTPIZSA-N	490.516	0.918	50	40	JCGB	
C[C@H]1CC[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	256125889	ZPXMEOGHWWIMAF-IVCLICPFSA-N	460.476	0.103	50	40	JCGB	in-vitro
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2cc(F)ccc2F)nnn1-c1nonc1N	2450689	VGODBLPMSJSDEP-MWRNPHMMSA-N	482.411	0.986	50	40	JCGB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1	9508298	ODWBPGIGDHJHFI-UHFFFAOYSA-N	459.484	0.451	50	40	JCGB	
CCNC(=S)NNC(=O)[C@H](C)Sc1nnc(S[C@@H](C)C(=O)NNC(=S)NCC)s1	35106939	IGVLARPNZFRMGS-YUMQZZPRSA-N	496.735	0.530	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O)c1ccccn1	9108893	JNQYENIBKUKDAX-OPEKNORGSA-N	461.446	0.493	50	40	JCGB	
C[C@H]1Oc2ccccc2N(CCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1=O	9536225	UUGHEFQBTBGKFB-CQSZACIVSA-N	460.512	0.902	50	40	JCGB	
Cc1ccc(OCC(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1	12976263	BUXCSXYMDPTLAA-UHFFFAOYSA-N	453.542	0.846	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)Cc2nc3ccccc3n2C)cc1S(=O)(=O)N1CCOCC1	2630449	SBIFTMGZMMYBRH-UHFFFAOYSA-N	487.538	0.607	50	40	JCGB	
O=C(CCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl	4429760	KYQUMUVIAKEBSQ-NNYUYHANSA-N	451.346	0.442	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(F)cc1	13787608	HMAIUXGCZXSRGU-ZVBGSRNCSA-N	457.455	0.946	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OC	19818257	KNHFIWXTFQAHKR-SSDVNMTOSA-N	471.478	0.236	50	40	JCGB	
CCC(=O)OC[C@@H]1O[C@@H](n2nc(Br)c(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(=O)CC	32123966	LMKFFNJPJUYLNP-VBPRVYHDSA-N	499.112	0.630	50	40	JCGB	
CCC(=O)OC[C@@H]1O[C@H](n2nc(Br)c(=O)[nH]c2=O)[C@H](Br)[C@H]1OC(=O)CC	105583779	LMKFFNJPJUYLNP-QJOGRAMQSA-N	499.112	0.630	50	40	JCGB	biogenic
CC(=O)OC[C@@H]1O[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5460024	DJUWKQJNJVMFIU-FLXSYLCISA-N	472.318	0.849	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408652425	CPZPFISDXJZIIN-SYWGBEHUSA-N	478.299	0.784	50	40	JCGB	
C/C(=N\NC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OCC(N)=O)cc1	25783512	VTLNMYGPZLOMPR-WYMPLXKRSA-N	461.442	0.918	50	40	JCGB	
CCOc1cc(/C=N\NC(=O)Cn2c([N+](=O)[O-])cnc2C)ccc1OCC(=O)N1CCOCC1	409212676	RRTAQXQAHLZOJT-KSEXSDGBSA-N	474.474	0.886	50	40	JCGB	
COC(=O)c1ccc(C(=O)OC)c(N/C=C2/C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	103517301	XAGCBIJHTTUYSR-FBJMNJBLSA-N	487.490	0.952	50	40	JCGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)COc2ccccc2Cl)cc1	9882943	GMJCQYPHTICPFF-UHFFFAOYSA-N	454.892	0.803	50	40	JCGB	
CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)Cl)C[C@@H]1C)C2=O	33840328	VGRSISYREBBIAL-HWTIIBCKSA-N	459.923	0.992	50	40	JCGB	
CC[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C	599395140	GGZMXIGZNXYOJL-FASQFPPASA-N	498.481	0.189	50	40	JCGB	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl	13507825	HCCRRLVJBLDSLL-BBWFWOEESA-N	450.971	0.022	50	40	JCGB	in-vivo
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNC(=O)c1cccs1	9910506	YZJZNDZBHWZXJC-UHFFFAOYSA-N	450.542	0.822	50	40	JCGB	
O=C(CCCCCC(=O)NNS(=O)(=O)c1ccccc1)NNS(=O)(=O)c1ccccc1	12112433	ODYYEQNDSGWBFZ-UHFFFAOYSA-N	468.557	0.956	50	40	JCGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)cc1	9307872	GTGJYKMILWPYOY-KIBLKLHPSA-N	476.457	0.716	50	40	JCGB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	103043814	QMILUXZCBNHKBI-BGYRXZFFSA-N	496.545	0.877	50	40	JCGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc(Br)c(O)c(Br)c1	1800962	VTTUXEXFOGDSLT-HQYXKAPLSA-N	462.058	0.251	50	40	JCGB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O	3568593	BJWZNDGDFCFGHT-UHFFFAOYSA-N	452.379	0.995	50	40	JCGB	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)n(C)c1=O	9127309	SOHMGKZSCASGQN-UHFFFAOYSA-N	483.312	0.747	50	40	JCGB	
COc1cc(/C=N/NC(=O)C(=O)NC2CC2)cc(Br)c1OCC(=O)N1CCOCC1	409270476	PYQRLFMCVXANKP-UFFVCSGVSA-N	483.319	0.424	50	40	JCGB	
CSCC[C@@H](NC(N)=O)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	13134140	YJYDJLPYSHZSJE-OAHLLOKOSA-N	457.578	0.412	50	40	JCGB	
CCN(CC)c1ccc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1[N+](=O)[O-]	16678667	NMSDGMAEBSIXFV-UHFFFAOYSA-N	456.463	0.338	50	40	JCGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)c1	28213393	NRJSLMWGOQTOCY-SSDVNMTOSA-N	464.500	0.484	50	40	JCGB	
C=CCNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1	409151644	HOHKTIQNMGCBHQ-SSDVNMTOSA-N	483.319	0.448	50	40	JCGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	100782113	ZRIHHCCGRCSDSV-YLJQBZTBSA-N	498.529	0.963	50	40	JCGB	biogenic
COc1cc(/C=N/NC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1	409161420	UVHPKEXOTRKUNS-MFKUBSTISA-N	454.483	0.699	50	40	JCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc(Br)c1O	1897084	XVWPVKRUMCKXTM-KPSZGOFPSA-N	480.283	0.535	50	40	JCGB	
Nc1nonc1-c1nc(-c2nonc2N)n(CC(=O)N/N=C/c2ccc(Cl)cc2Cl)n1	2236037	BKXPKRWQJHPJKZ-LRNAUUFOSA-N	464.233	1.000	50	40	JCGB	
CC(=O)N[C@H]1[C@@H](SC(=O)NCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5766152	CNGPIUAVKJEUAS-UYJHQMFVSA-N	468.912	0.324	50	40	JCGB	
COC(=O)c1ccc(C(=O)OC)c(N/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	103517298	XAGCBIJHTTUYSR-NGWPFTMJSA-N	487.490	0.952	50	40	JCGB	
CCNC(=S)NNC(=O)[C@@H](C)Sc1nnc(S[C@H](C)C(=O)NNC(=S)NCC)s1	35106944	IGVLARPNZFRMGS-HTQZYQBOSA-N	496.735	0.530	50	40	JCGB	
Cn1cc(Br)c(C(=O)NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)n1	3668147	QBYCZQDZVSZSEH-UHFFFAOYSA-N	473.251	0.470	50	40	JCGB	
C/C(N)=C(\C#N)C(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C	23989528	OQGDXASQOLXGCD-PUWPPSGDSA-N	492.554	0.330	50	40	JCGB	
O=C(CNC(=O)c1ccccc1Br)NNC(=O)c1csc(N2CCOCC2)n1	23078030	OWJZTJPPCCAYLF-UHFFFAOYSA-N	468.333	0.933	50	40	JCGB	
O=C(CNC(=O)C1CCCCC1)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9631356	CPVOJWQTFFOZFL-UHFFFAOYSA-N	452.533	0.165	50	40	JCGB	
COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2)C=3C(N)=O)cc1	9695164	HJGOXRMNZGWVOC-LOHYDARVSA-N	460.515	0.840	50	40	JCGB	
CCNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1	409155282	IFDOJENDJJWONW-UFFVCSGVSA-N	471.308	0.282	50	40	JCGB	
CCOc1cc(C(=O)NNC(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc(OCC)c1OCC	24763407	WHOLFXMXPBDZCG-CVEARBPZSA-N	497.570	0.679	50	40	JCGB	
NS(=O)(=O)c1ccc(F)c(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1	62572260	GVUVONYVOFEIKK-UHFFFAOYSA-N	470.504	0.332	50	40	JCGB	
CCCn1nc(C(=O)NNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O	15517195	SOZGZNAFNILKDX-UHFFFAOYSA-N	465.513	0.077	50	40	JCGB	
COc1cc(N2C(=O)/C(=C/NNC(=O)c3ccccc3O)C(=O)NC2=S)cc(OC)c1OC	9332938	SJDGZQIQKDZJEB-JLHYYAGUSA-N	472.479	0.984	50	40	JCGB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	9882840	AGLMIMCLVZEFRD-NRFANRHFSA-N	485.566	0.992	50	40	JCGB	
CC(=O)OC([C@@H](OC(C)=O)C(=O)CBr)[C@@H](OC(C)=O)C(=O)CBr	1564981	CUJQEKITOLUPQY-RYUDHWBXSA-N	460.071	0.710	50	40	JCGB	
COCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C(C)(C)C)c(=O)n2Cc1ccccc1	32904352	QHVWXQLDMVXGGN-UHFFFAOYSA-N	456.503	0.248	50	40	JCGB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12	9633177	YPGFYUZAHQGJBY-UHFFFAOYSA-N	491.291	0.537	50	40	JCGB	
O=C(N/N=C1\C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)C(=O)N1CCCC1	59520277	YIFLQBUQPAAPHJ-PLRJNAJWSA-N	459.462	0.772	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)NN=Cc3cc(Cl)cc(Br)c3O)c2n(C)c1=O	254391882	CFEYIIRUDBVLEP-UHFFFAOYSA-N	469.683	0.706	50	40	JCGB	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	8914939	LHMGAANDVDNDRL-VJSYINPZSA-N	484.582	0.355	50	40	JCGB	
C[C@@H]1Oc2ccccc2N(CCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1=O	9536227	UUGHEFQBTBGKFB-AWEZNQCLSA-N	460.512	0.902	50	40	JCGB	
Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)[C@@H](Cc1ccccc1)NC(N)=O	9441866	WFFIDXSADHIHEQ-OAHLLOKOSA-N	454.516	0.490	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C/[C@@H]3C(=O)Nc4ccc(Br)cc43)c2n(C)c1=O	100938704	YLVDRZRHQJMPQS-VRNAMWFNSA-N	474.275	0.034	50	40	JCGB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1	409252010	BBWPQXGRDCMQEY-DHRITJCHSA-N	468.466	0.419	50	40	JCGB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NNC(=O)c1ccccc1	3314952	IDUWUSQLOJBXND-SJKOYZFVSA-N	469.903	0.372	50	40	JCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)NNC(=O)c1ccc(Cl)cc1	408658234	QIFOTLGZXUHWHJ-HNNXBMFYSA-N	458.858	0.838	50	40	JCGB	
Cc1cc(C(=O)NNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)c(C)o1	3321560	KBGJKTAMDDGXFG-OAHLLOKOSA-N	456.908	0.923	50	40	JCGB	
COc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1	9450900	BIKFSTNGIFNCBB-UHFFFAOYSA-N	457.439	0.736	50	40	JCGB	
COc1ccc(S(=O)(=O)NNC(=O)c2c[nH]c3ccccc23)cc1[C@@]1(C)NC(=O)NC1=O	32926342	YRINGRUGMGVIND-HXUWFJFHSA-N	457.468	0.854	50	40	JCGB	
COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)c(=O)c1C#N	409212096	QBBYDSAARKFMHZ-KTZMUZOWSA-N	490.314	0.952	50	40	JCGB	
O=C(CNc1ccccc1)NNc1nc(NNC(=O)CNc2ccccc2)nc(N2CCOCC2)n1	28047322	ZNRDHHWIBWMQEF-UHFFFAOYSA-N	492.544	0.819	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)ccc1OCC(=O)N1CCOCC1	409257780	QDLXQPJUNVFXEV-ZMOGYAJESA-N	458.471	0.682	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1	14844726	FXILJYCQRSDVSO-UHFFFAOYSA-N	494.595	0.789	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1	16593877	NXCYQGRRNWSBMY-IBGZPJMESA-N	494.595	0.860	50	40	JCGB	
O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1	32957558	QRFRSVYAWOFZIA-UHFFFAOYSA-N	450.429	0.268	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)/C=C\c2ccc(OC)cc2)c2ccccc21	38162649	QFCSSEYZPRLLHG-SDMYJNDRSA-N	450.451	0.865	50	40	JCGB	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@@H]3CCCO3)o2)cc1	408866788	GRDOUDLYXQRTPO-QQAHGDJHSA-N	455.471	0.588	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccccc2O)nnn1-c1nonc1N	1868681	QZWCBDDBDFGZLK-PGGKNCGUSA-N	462.430	0.413	50	40	JCGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccncc1	408997325	FIJUGXCEPAUZLE-WPXQYKPHSA-N	471.514	0.850	50	40	JCGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(OC)c2)c(OC)c1	409162586	GEMXBALMJUKJLM-ZMOGYAJESA-N	458.471	0.934	50	40	JCGB	
COc1ccnc(N2CCC(C(=O)NNC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)CC2)n1	23114244	FGVCOPSKGYGRSL-UHFFFAOYSA-N	476.559	0.478	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2O)c1-c1ccc([N+](=O)[O-])cc1	1897070	HDTRZWAPLJDZSO-DNTJNYDQSA-N	451.359	0.983	50	40	JCGB	
O=C(CN1CCC(C(=O)N/N=C/c2ccc(O)cc2O)CC1)N/N=C/c1ccc(O)cc1O	13510346	JVCDCYUXDLQOQD-ASIDMNOUSA-N	455.471	0.821	50	40	JCGB	
C[C@@H]1[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	256125388	ZPXMEOGHWWIMAF-GEDWOAMOSA-N	460.476	0.103	50	40	JCGB	in-vitro
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1	25782513	HZDADEQHLRTYDE-NUGSKGIGSA-N	465.396	0.847	50	40	JCGB	
O=C(CCCCCN1C(=O)C=CC1=O)NNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	96341968	VAPZWEFPQRDVHR-TYILLQQXSA-N	451.549	0.345	50	40	JCGB	
COCCNC(=O)C(=O)N/N=C/c1cccc(OC)c1OCC(=O)Nc1ccc(OC)cc1	408611415	WFGLXUXFBJFQAH-ZMOGYAJESA-N	458.471	0.934	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2cc(Cl)ccc2O)nnn1-c1nonc1N	1868893	JJSCDQAYFQJFPB-PTXOJBNSSA-N	475.882	0.776	50	40	JCGB	
C/C(COc1ccccc1)=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C	9497619	QTANNVGCBJUOJW-SRZZPIQSSA-N	469.491	0.838	50	40	JCGB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)NNC(=O)c1ccc(-n2cnnn2)cc1	9544359	KRHXMZZXUPYMNC-UHFFFAOYSA-N	491.295	0.276	50	40	JCGB	
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NNC(=O)CSc1nn(C)c(=O)n(C)c1=O	12767326	LMCAQLANHJIQHF-UHFFFAOYSA-N	469.589	0.495	50	40	JCGB	
COc1cccc(OC)c1C(=O)NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1	2331243	DYGWWINHNDDJLR-UHFFFAOYSA-N	495.412	0.900	50	40	JCGB	
NC(=O)NCC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1	9698216	PEZGVMHKMPOKDV-UHFFFAOYSA-N	459.406	0.936	50	40	JCGB	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)CC2)C1	35292577	DSJACRHYROWYGQ-IRXDYDNUSA-N	493.634	0.456	50	40	JCGB	
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	6075210	YOPNHDBLHYEXAD-HOTGVXAUSA-N	483.591	0.172	50	40	JCGB	
Cn1c(=O)c(/C=N/NC(=O)C(=O)N/N=C/c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21	100261162	WYHABWABBAGWPW-KOZSXFMUSA-N	488.460	0.402	50	40	JCGB	
Cc1c(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(O)c2nc3ccccc3n2c1C#N	16249300	OXXLNKAHDZRLSH-JQAMDZJQSA-N	485.464	0.271	50	40	JCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)ccc1O	1885812	UNFSQDFBAJETKT-YCPBAFNGSA-N	492.456	0.422	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccccc3OCC(=O)O)CC2)cc1	9186480	QBOYCJSKLKLXEN-OEAKJJBVSA-N	474.539	0.915	50	40	JCGB	
COc1cc(C(=O)NNC(=S)NC[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	9662843	PLSSLIHSCFFDQB-OAHLLOKOSA-N	452.533	0.221	50	40	JCGB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)[C@H]1C[C@@H]1C)c(=O)n2Cc1ccccc1	10161555	SWXXNADOZOPVKU-RDJZCZTQSA-N	452.515	0.867	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C\[C@@H]3C(=O)Nc4ccc(Br)cc43)c2n(C)c1=O	100938701	YLVDRZRHQJMPQS-MKBIVUSUSA-N	474.275	0.034	50	40	JCGB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	103043819	QMILUXZCBNHKBI-PMACEKPBSA-N	496.545	0.877	50	40	JCGB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)c1	138729094	OJGGMTBXEQTKIN-INIZCTEOSA-N	484.465	0.202	50	40	JCGB	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)N1CCOCC1	102072157	YJCKJUMSYSQRHJ-DZRDUMEESA-N	450.127	0.623	50	40	JCGB	
Cc1cc(C)n(CC(=O)NNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)n1	12665769	CMYINBKAIPURJI-UHFFFAOYSA-N	458.338	0.778	50	40	JCGB	
COc1cc([C@@H]2SS[C@@]34C[C@]56O[C@@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@H]2NC4=O)cc(O)c1OC	575409098	FPZAVHZKGPHZDB-PWZSVHPBSA-N	480.520	0.641	50	40	JCGB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	8926256	HKXOCYGPJBMGQU-LPYMAVHISA-N	468.474	0.862	50	40	JCGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1	9307605	RQSCLQGSMVWGQT-FBCYGCLPSA-N	455.464	0.426	50	40	JCGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408656692	IUQYMAMUZKJCRV-OELWXQPESA-N	490.310	0.949	50	40	JCGB	
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)s1	1626829	VGEPPTNRHMQIFF-UHFFFAOYSA-N	455.840	0.876	50	40	JCGB	
COc1cc(C(=O)NCC(=O)N/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc(OC)c1OC	17147097	FQTQDLHIYREXDM-UHFFFAOYSA-N	457.399	0.823	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccs1)C=2C(=O)NCc1ccccc1	16957061	ZAJLCKSCPDUVPE-CFINBHSISA-N	478.555	0.840	50	40	JCGB	
COc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1	9232849	SQESMIUOZIEPGV-LGJNPRDNSA-N	498.492	0.428	50	40	JCGB	
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C\c1ccc(OC(=O)C[C@H]2SC(=O)NC2=O)cc1	32509090	GTSPOSNXMZJTMP-OYPWENPISA-N	494.489	0.831	50	40	JCGB	
O=C(CCc1cccc(S(=O)(=O)N2CCOCC2)c1)NNS(=O)(=O)c1ccc(F)cc1	12797033	KLUAHDSEXTVXMT-UHFFFAOYSA-N	471.532	0.789	50	40	JCGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)c1O	2447316	FKLCGSBHFKWLMJ-YCPBAFNGSA-N	492.456	0.422	50	40	JCGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C	16128141	BNIXOWOVYBIVBC-UHFFFAOYSA-N	453.542	0.948	50	40	JCGB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2N[P@@](=O)(N(CCCl)CCCl)O[C@@H]21	301054475	STJZLWRMEBNJRE-RYVUCXORSA-N	452.239	0.543	50	40	JCGB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(F)cc3)c2)CC1	9442293	HZGSEVXSMKKPIW-UHFFFAOYSA-N	478.502	0.519	50	40	JCGB	
COc1ccc(/C=N/NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)c(OC)c1	2242878	NBSXBBIKKSYDTB-SSDVNMTOSA-N	455.479	1.000	50	40	JCGB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NNC(=O)c1ccccc1	3314950	IDUWUSQLOJBXND-YVEFUNNKSA-N	469.903	0.372	50	40	JCGB	
COc1cc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc(OC)c1OC	13001315	VOJNAXYNOHQBBV-UHFFFAOYSA-N	499.567	0.799	50	40	JCGB	
CC(C)CN(C(=O)CN(C)C(=O)NNC(=O)c1cccs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9791215	VKKRQEHQLRWXSE-UHFFFAOYSA-N	493.590	0.812	50	40	JCGB	
O=C(ON1C(=O)CCC1=O)[C@H](CCSSc1ccc([N+](=O)[O-])cn1)S(=O)(=O)O	115280567	LWDVHPVQKVSTGZ-VIFPVBQESA-N	451.460	0.984	50	40	JCGB	in-vitro
C[C@@H](Br)C(=O)NNC(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)Br)c1	3145618	ZPEAFYNAWASSIA-HTQZYQBOSA-N	464.114	0.775	50	40	JCGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/C=N/NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1	39252972	BQUZVMQREIAUNV-MICIHRBGSA-N	460.494	0.250	50	40	JCGB	
CCOc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1	13001069	DWLHOGSSIFECRU-UHFFFAOYSA-N	482.946	0.937	50	40	JCGB	
C[C@@H]1[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3	256125893	ZPXMEOGHWWIMAF-UEWBPKHDSA-N	460.476	0.103	50	40	JCGB	in-vitro
CC(C)n1nc(C(=O)NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2c1=O	13021248	QFJWJSTZKDARJB-UHFFFAOYSA-N	451.439	0.897	50	40	JCGB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)[C@@H]1C[C@H]1C)c(=O)n2Cc1ccccc1	10161557	SWXXNADOZOPVKU-NVXWUHKLSA-N	452.515	0.867	50	40	JCGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1F	408881875	KUZNDFKFJZEPMR-ZVHZXABRSA-N	492.529	0.980	50	40	JCGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408659061	LTFSDXRYOWLKLB-IYVPYFHTSA-N	476.283	0.560	50	40	JCGB	
O=C[C@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H](O)[C@H](O)[C@H](O)CO	4773993	QUWVVHFKWPEBLS-ONCXSQPRSA-N	465.374	0.052	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2N=CN2C(CCl)=CC(=O)N[C@H]32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5767667	ACKJSXIVBQMKQX-OCSHYGNBSA-N	495.876	0.434	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5460017	DJUWKQJNJVMFIU-KFGODFMUSA-N	472.318	0.849	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c2ccccc21	1258688	KFDZOIPTLKJLHB-ZMRQUTOFSA-N	466.450	0.373	50	40	JCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)NNC(=O)c1ccccc1	408651337	DFACJLRZVSXFCX-OAHLLOKOSA-N	458.858	0.838	50	40	JCGB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccccc2Cl)CC1=O	408652164	FONPHDPRJWCXKT-ZDUSSCGKSA-N	488.884	0.846	50	40	JCGB	
CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nnn2-c2nonc2N)CC1	13425197	VHXWHCMPYQTXQC-LPYMAVHISA-N	483.493	0.432	50	40	JCGB	
O=C(COc1cccc(F)c1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	32971049	RITSUZKEHZZLRJ-UHFFFAOYSA-N	457.505	0.677	50	40	JCGB	
CCC(=O)OC[C@H]1O[C@@H](n2nc(Br)c(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(=O)CC	32123967	LMKFFNJPJUYLNP-LEGDSPTNSA-N	499.112	0.630	50	40	JCGB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNC(=O)c1ccc(O)cc1	9663212	QNHAMQYPKMYYGF-UHFFFAOYSA-N	460.512	0.467	50	40	JCGB	
Cc1cccc2c(=O)n(CCC(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cnc12	12614844	VNXUQLQJSUJDTP-UHFFFAOYSA-N	457.512	0.807	50	40	JCGB	
COc1ccccc1C(=O)OCC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12697452	GCBHEUFQUHRSIV-UHFFFAOYSA-N	477.495	0.334	50	40	JCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2O)c1-c1ccc2c(c1)OCO2	1875726	CSVDLPWVYBYIKF-QPSGOUHRSA-N	450.371	0.803	50	40	JCGB	
CN(C)N(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@@H]1CCS(=O)(=O)C1	12944851	MDJQHAQEOQIJRD-HUUCEWRRSA-N	454.574	0.340	50	40	JCGB	
COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1OC	13805473	GXMWYHNBMRPTMM-LSHDLFTRSA-N	499.517	0.825	50	40	JCGB	
O=C(Cc1nnc(NC(=O)c2cc(O)nc(O)n2)s1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	408731452	MQQWXQZBJYVHDF-BLLMUTORSA-N	488.398	0.321	50	40	JCGB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1	9285741	YNXCCQBXLQVVDB-UHFFFAOYSA-N	498.565	0.859	50	40	JCGB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)c1cccc2cn[nH]c12	12985959	FRAMHSMQXLZVRN-UHFFFAOYSA-N	457.512	0.978	50	40	JCGB	
NC(=O)COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2)cc1	2202452	ICWJTNXQIMKIMG-KIBLKLHPSA-N	476.457	0.473	50	40	JCGB	
COc1ccc2c(c1)/C(=N/NC(=O)CC(=O)N/N=C1/C(=O)Nc3ccc(OC)cc31)C(=O)N2	2362516	ARRXYRXFLYPFEQ-UHFFFAOYSA-N	450.411	0.339	50	40	JCGB	
COc1cc(C(=O)NNC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc(OC)c1OC	29549274	OPGIHAAIFKNLOC-JOCHJYFZSA-N	456.455	0.941	50	40	JCGB	
Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1	43204685	SWHNZGMQMGFQGW-MSOLQXFVSA-N	479.557	0.932	50	40	JCGB	investigational
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)NCc1ccccc1	3764664	GWLSRTXKUAVKPA-OLROSQPISA-N	490.516	0.918	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)ccc1O	9233448	ALBNIAMUYKHYSO-IFRROFPPSA-N	485.490	0.522	50	40	JCGB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccncc1)c(=O)n2Cc1ccccc1	10161511	IUVDTOHRMCHGEW-UHFFFAOYSA-N	475.509	0.920	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccs1)C=2C(=O)NCc1ccccc1	16957062	ZAJLCKSCPDUVPE-FJJYYWMZSA-N	478.555	0.840	50	40	JCGB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)CC2)C1	35292580	DSJACRHYROWYGQ-IAGOWNOFSA-N	493.634	0.456	50	40	JCGB	
CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1	9428320	NRGHPDGMQMAOOZ-JOCHJYFZSA-N	454.439	0.251	50	40	JCGB	
COc1cc([C@@H]2SS[C@@]34C[C@]56O[C@@H]5C=C[C@H](O)[C@H]6ON3C(=O)[C@H]2NC4=O)cc(O)c1OC	575409099	FPZAVHZKGPHZDB-PYFOYWKESA-N	480.520	0.641	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](n2ncnc2CBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5706510	HKKIXIBVQZHOTI-FMPTWSOUSA-N	492.279	0.429	50	40	JCGB	
CN(C)N(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1	25050881	IPYLTJNZQXQXFC-ZBFHGGJFSA-N	473.573	0.103	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21	100282863	DAPMAHMMBRBICH-LHLOQNFPSA-N	484.465	0.482	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C\c3cc(Cl)cc(Br)c3O)c2n(C)c1=O	16363770	CFEYIIRUDBVLEP-SDPNRITHSA-N	469.683	0.706	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)[C@@H]1COc2ccccc2O1	9662533	UYZIVSDYUSNTCE-IBGZPJMESA-N	461.496	0.617	50	40	JCGB	
Cn1nc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c2ccccc2c1=O	32992662	KQRFZAJIYZRBHB-UHFFFAOYSA-N	491.551	0.020	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c2ccccc21	2281903	MLMKZIADJDATEY-QQTULTPQSA-N	454.439	0.474	50	40	JCGB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21	9884011	OZWNRXYVMLURRY-UHFFFAOYSA-N	485.522	0.569	50	40	JCGB	
C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1	14939617	HKPCYZZCGDVTEW-KBXCAEBGSA-N	465.503	0.974	50	40	JCGB	
Cc1c(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cnn1C	12372540	KFXHGOSGSDUUFC-RMORIDSASA-N	461.490	0.991	50	40	JCGB	
NS(=O)(=O)c1cc2c(cc1Cl)N=C(C(=O)NNC(=O)c1ccncc1)N=[S@@]2(=O)O	17214733	HMIADWXUBAWVHP-UHFFFAOYSA-N	458.865	0.187	50	40	JCGB	
COC(=O)[C@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77293094	UOZDLZHZVWFBBG-CWLGOENISA-N	499.381	0.803	50	40	JCGB	in-vitro
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccc(Br)c2)c2ccccc21	1306015	QFHNYHWCHLGGGW-ULJHMMPZSA-N	458.272	0.531	50	40	JCGB	
CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(OC)c([N+](=O)[O-])c2)nnn1-c1nonc1N	2187759	YJOIKYSLNFOFEW-AWQFTUOYSA-N	458.439	0.755	50	40	JCGB	
C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cc(Br)cc(Br)c1O	1800946	CPAVACPUZMUYMG-VBGFVGDWSA-N	476.085	0.640	50	40	JCGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)COc1ccc(F)cc1	9508646	WTDOPQUKQHRSKY-UHFFFAOYSA-N	453.448	0.492	50	40	JCGB	
COC(=O)c1ccc(C(=O)OC)c(N/C=C2\C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	8991069	XAGCBIJHTTUYSR-AYCSXLNKSA-N	487.490	0.952	50	40	JCGB	
COc1cc(/C=N\NC(=O)C(=O)N/N=C/c2ccc(OCCO)c(OC)c2)ccc1OCCO	35188697	IBJOQTFIVLILGT-NQGGHMMCSA-N	474.470	0.046	50	40	JCGB	
COCCCNC(=O)C(=O)N/N=C/c1cccc(OC)c1OCC(=O)NCc1ccccc1	408603904	HKFDJYNNNNTLCS-CVKSISIWSA-N	456.499	0.993	50	40	JCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCC(C)C)o2)cc1	408800259	LFHWVGSEVMUVRI-ZMFRSBBQSA-N	485.497	0.934	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccncc1)C=2C(=O)Nc1cccc(C)c1	3764708	GDQYZIHMMXCPDV-XGHXRCDJSA-N	473.514	0.804	50	40	JCGB	
CC(=O)NS(=O)(=O)c1ccc(N/C=C2\C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	8993465	TWRDIVHXGFIQSA-YQYFLZKSSA-N	492.535	0.203	50	40	JCGB	
COc1cc(OC)cc(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1	3329877	DITYEFMWGCXPHV-UHFFFAOYSA-N	467.475	0.939	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1	32976304	NXCYQGRRNWSBMY-LJQANCHMSA-N	494.595	0.860	50	40	JCGB	
O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C/c1ccc(OC(=O)/C=C2/SC(=O)NC2=O)cc1	96911466	ALBNVPFDMSBIHM-IPNAKFJVSA-N	492.473	0.957	50	40	JCGB	
COc1ccc2c(c1)/C(=N/NC(=O)CCC(=O)N/N=C1\C(=O)Nc3ccc(OC)cc31)C(=O)N2	2347557	NMBOTKNFLWVPNQ-UHFFFAOYSA-N	464.438	0.729	50	40	JCGB	
O=C(NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1nn(-c2ccccc2)cc1O	23188090	ZPEQDNYSBANJLX-UHFFFAOYSA-N	470.511	0.835	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCOC)ccc1OCC(=O)NCc1ccccc1	409169157	PEUGMENDBJEDRR-CVKSISIWSA-N	456.499	0.993	50	40	JCGB	
CCC(=O)OC[C@@H]1O[C@H](n2nc(Br)c(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(=O)CC	105583777	LMKFFNJPJUYLNP-SVKBUJEASA-N	499.112	0.630	50	40	JCGB	biogenic
Cc1cc(C(=O)NNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)c(C)o1	3321561	KBGJKTAMDDGXFG-HNNXBMFYSA-N	456.908	0.923	50	40	JCGB	
COc1cc(C(=O)NNC(=O)COc2ccccc2F)ccc1OCC(=O)N1CCOCC1	15889713	MLHNZJBRFQPKRU-UHFFFAOYSA-N	461.446	0.912	50	40	JCGB	
O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1cc(Br)ccc1O	408731051	KEOVRWPBLGYRAL-YAXRCOADSA-N	451.266	1.069	50	40	JCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC2CC2)cc(Br)c1OCC(=O)N1CCOCC1	409255092	ZDQRDYNDMMKKRV-SSDVNMTOSA-N	497.346	0.814	50	40	JCGB	
C[C@@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408656687	IUQYMAMUZKJCRV-KMNSEVKQSA-N	490.310	0.949	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)/C=C\c2ccccc2OC)c2ccccc21	100724437	KUUXWZZUKSNIMR-BGMFPODYSA-N	450.451	0.865	50	40	JCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccccc1	408659082	LUYATNCCKQRSID-CQSZACIVSA-N	469.410	0.093	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccccc2C(=O)O)nnn1-c1nonc1N	9358690	YMKAZANBODYFPC-KPSZGOFPSA-N	469.447	0.115	50	40	JCGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)cc1OC	28213396	BVIAMRHRWQYPND-SSDVNMTOSA-N	464.500	0.484	50	40	JCGB	
O=C(CNC(=O)c1cccc(F)c1)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9283163	VIYIPPHJWDNELC-UHFFFAOYSA-N	495.558	0.594	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)c2ccccc21	1258692	KFDZOIPTLKJLHB-LECRTAGSSA-N	466.450	0.373	50	40	JCGB	
O=C(CCC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1	408647042	SAMXZXGVGBOVCN-UHFFFAOYSA-N	491.298	0.995	50	40	JCGB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NNC(=O)c2ccc3c(c2)OCO3)c1	21875037	KZUKAYNRRGQYOT-UHFFFAOYSA-N	450.473	0.069	50	40	JCGB	
C/C(O)=C/C(=O)/C(C(=O)Oc1cc(C)oc(=O)c1/C(C)=N/NC(=O)C[C@@H](O)C(=O)O)=C(\C)O	101152610	JFACYWOCEYDUMQ-ANSQYPRUSA-N	466.399	0.392	50	40	JCGB	
CN(C)N(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1	25050888	IPYLTJNZQXQXFC-HOCLYGCPSA-N	473.573	0.103	50	40	JCGB	
O=C(CCCCCN1C(=O)C=CC1=O)NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	96341970	VAPZWEFPQRDVHR-CKFHNAJUSA-N	451.549	0.345	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1	9883001	YKEBWMRACNELQK-SFHVURJKSA-N	458.540	0.812	50	40	JCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	12944164	WFKBSRSYVJFURS-UHFFFAOYSA-N	468.557	0.327	50	40	JCGB	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	5226237	BILFSMAQMOVDQT-OKTMBUEISA-N	482.489	0.548	50	40	JCGB	biogenic
COc1cc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Br)c1O	257345332	VYXJRUPWVMMLKP-UHFFFAOYSA-N	465.264	0.061	50	40	JCGB	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)N1CCOCC1	8449841	YJCKJUMSYSQRHJ-SOVHRMDPSA-N	450.127	0.623	50	40	JCGB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2N[P@](=O)(N(CCCl)CCCl)O[C@H]21	301054474	STJZLWRMEBNJRE-PXEGISFNSA-N	452.239	0.543	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5462064	IBVNNVNKILNDQJ-CWQOZTLDSA-N	472.318	0.849	50	40	JCGB	
CC1=C/C(=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c2ccccc2C1=O	19830758	WKRGVXZFYLLZAA-HZHRSRAPSA-N	463.458	0.341	50	40	JCGB	
CCOc1cc(C(=O)NNC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc(OCC)c1OCC	24763386	WHOLFXMXPBDZCG-JKSUJKDBSA-N	497.570	0.679	50	40	JCGB	
COc1ccc(/C=N\NC(=O)N/N=C/c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O	31924801	PAENYCHOFFBCJS-MXYCIJPUSA-N	486.484	0.864	50	40	JCGB	
O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1=NN(c2ccccc2)C(=O)CC1	9715452	JQXNBZUBYVGWAE-UHFFFAOYSA-N	485.522	0.652	50	40	JCGB	
COCc1cc(C)n(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)c(=O)c1C#N	409019204	YKDVMEDOHYQGIH-LGJNPRDNSA-N	481.509	0.563	50	40	JCGB	
COc1cc(/C=N/NC(=O)C(=O)NC(C)C)cc(Br)c1OCC(=O)N1CCOCC1	409173293	ORDDMHILGLKXAD-UFFVCSGVSA-N	485.335	0.670	50	40	JCGB	
COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C	2446653	PPTVIHLYUHOLJS-FBCYGCLPSA-N	455.464	0.426	50	40	JCGB	
Cn1nc(C(=O)NNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2c1=O	9509236	FVGCYJCWNQQYAD-ZDUSSCGKSA-N	463.450	0.519	50	40	JCGB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H](NC(N)=O)C(C)C)c1	2629446	MJEUWCZUGKUPNP-QGZVFWFLSA-N	463.516	0.950	50	40	JCGB	
CN1CCN(Cc2ccccc2CNC(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)CC1	58163296	HRCYAJFPVGLPIW-UHFFFAOYSA-N	459.572	0.982	50	40	JCGB	
CCc1nc2ccccc2n1CC(=O)NNC(=O)CCNC1=NS(=O)(=O)c2ccccc21	9520268	JURPSDVJKZHFDH-UHFFFAOYSA-N	454.512	0.875	50	40	JCGB	
COc1ccc(C(=O)NNC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	12599041	XCRFRWGJQMHQLO-HNNXBMFYSA-N	488.522	0.816	50	40	JCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OC(=O)N1CCOCC1	16265777	KJBVOHVYCDVRCV-UFFVCSGVSA-N	471.434	0.144	50	40	JCGB	
Cc1ccc(C(=O)OCC(=O)NNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1	8824931	VZUOMCCEOGTXFE-UHFFFAOYSA-N	467.525	0.695	50	40	JCGB	
COc1cc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Br)c1O	16363761	VYXJRUPWVMMLKP-CGOBSMCZSA-N	465.264	0.061	50	40	JCGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)Cc2ccc(OC)cc2)c2ccccc21	1241879	PRVKXJMYXXBPSG-ROMGYVFFSA-N	452.467	0.784	50	40	JCGB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)CSc1nnnn1-c1ccccc1C	9439043	YZYZNJFDBFCMDN-UHFFFAOYSA-N	477.528	0.180	50	40	JCGB	
CCN(CC)c1ccc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1[N+](=O)[O-]	16678668	NMSDGMAEBSIXFV-LSHDLFTRSA-N	456.463	0.338	50	40	JCGB	
O=C(COc1ccccc1F)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	3426216	BBAUKNFSDOIVRL-UHFFFAOYSA-N	455.439	0.826	50	40	JCGB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N([C@H]2CCS(=O)(=O)C2)N(C)C)CC1	12778808	FFBWJTVVKWXQHR-KRWDZBQOSA-N	488.588	0.796	50	40	JCGB	
CC(=O)NS(=O)(=O)c1ccc(N/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	102676135	TWRDIVHXGFIQSA-BFERYNQYSA-N	492.535	0.203	50	40	JCGB	
NC(=O)NN=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1	299888489	LQKMBGDXENCOTJ-SFHVURJKSA-N	454.487	0.411	50	40	JCGB	
CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)N(CC(=O)OC)c3ccccc32)C(C#N)=C(N)O1	1829739	XTBJTDRYJCVJAK-HSZRJFAPSA-N	469.450	0.938	50	40	JCGB	
O=C(CCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@H]1CS(=O)(=O)C[C@@H]1Cl	4429759	KYQUMUVIAKEBSQ-FIQHERPVSA-N	451.346	0.442	50	40	JCGB	
O=C(CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)NNC(=O)c1ccccc1Br	8772372	KZYOXZYNKSLLPW-YDHLFZDLSA-N	473.349	0.618	50	40	JCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc(OCC(N)=O)cc1	9498926	RGYXTODOVAHVNT-LSHDLFTRSA-N	467.471	0.979	50	40	JCGB	
CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(OCC(N)=O)cc3)nnn2-c2nonc2N)c1	2209413	FPLMROGIFMXJAL-OPEKNORGSA-N	491.468	0.926	50	40	JCGB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CBr	4204394	VIENFCVYAAHIBZ-LTIDMASMSA-N	483.264	0.240	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)NN=C[C@H]3C(=O)Nc4ccc(Br)cc43)c2n(C)c1=O	254671997	YLVDRZRHQJMPQS-LLVKDONJSA-N	474.275	0.034	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5369393	AOUKENUMKWIYHM-UVPYHEFZSA-N	481.842	0.001	50	40	JCGB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1OC	408665519	FPQTUEITIZSQOB-MRXNPFEDSA-N	484.465	0.202	50	40	JCGB	
COCCNC(=O)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408772829	NINUORRBCCWATK-JMIUGGIZSA-N	487.332	0.733	50	40	JCGB	
COc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)ccc1OCC(=O)N1CCOCC1	409266379	YIQYOMQTUMXWRQ-ZVHZXABRSA-N	464.519	0.314	50	40	JCGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/C=N/NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	9056971	BQUZVMQREIAUNV-UYQYKCEVSA-N	460.494	0.250	50	40	JCGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1cc(-c2ccccc2)n[nH]1	9509029	LAYNYJMBHFVIMT-UHFFFAOYSA-N	471.495	0.978	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21	100282957	QFCSSEYZPRLLHG-OBOROZHESA-N	450.451	0.865	50	40	JCGB	
COc1ccc(CC(=O)NNC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1	12532878	NBORVGFHTLFEMB-UHFFFAOYSA-N	451.476	0.859	50	40	JCGB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)cc1	12576938	PHXXUWBNSBYUEV-UHFFFAOYSA-N	459.488	0.191	50	40	JCGB	
COc1cc(C(=O)NNC(=O)COc2cccc(F)c2)ccc1OCC(=O)N1CCOCC1	12974665	FNHKYMGFFWPZKK-UHFFFAOYSA-N	461.446	0.912	50	40	JCGB	
CN1CCN(Cc2c(C(=O)N/N=C/c3cccc(Br)c3)nnn2-c2nonc2N)CC1	19371906	IFJSHJUFNIZMNX-UFFVCSGVSA-N	489.338	0.506	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](n2cc(CBr)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5439006	WRLXKHDYECUQBV-UHDSXZAQSA-N	492.279	0.429	50	40	JCGB	
CCOc1ccccc1C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	9911054	OCRXCGCVVXSXAJ-UHFFFAOYSA-N	462.528	0.592	50	40	JCGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1	23074746	UJRXRIJWKYSJJV-UHFFFAOYSA-N	480.474	0.409	50	40	JCGB	
COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC	3864925	MECRONCAWKUXBM-ZVHZXABRSA-N	490.538	0.605	50	40	JCGB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](NC(N)=O)C(C)C)c1	4510407	MJEUWCZUGKUPNP-KRWDZBQOSA-N	463.516	0.950	50	40	JCGB	
CC[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@@H]1C(=O)OC(=O)[C@@H]1C[C@H](OC)[C@H]1C(=O)OC(=O)[C@@H]1C	599395141	GGZMXIGZNXYOJL-JGHIFDRJSA-N	498.481	0.189	50	40	JCGB	
COc1cc(C(=O)NNC(=O)COc2ccc(C#N)cc2)ccc1OCC(=O)N1CCOCC1	15888877	BZONAANVVCBFOO-UHFFFAOYSA-N	468.466	0.644	50	40	JCGB	
CCNS(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)NCC)ccc1-2	95117212	RMIHQUJUOAFZRQ-UHFFFAOYSA-N	451.530	0.684	50	40	JCGB	
O=C1OC(=O)[C@H]2[C@@H]1N1[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)OC(=O)[C@@H]3N1[C@H]2c1ccc([N+](=O)[O-])cc1	104204851	PNKQZRLRTWOQMT-LMMHAMTPSA-N	494.372	0.968	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N	9111358	QNDNIRYULPMSDL-GZIVZEMBSA-N	452.460	0.769	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C/c3cc(Cl)cc(Br)c3O)c2n(C)c1=O	16363772	CFEYIIRUDBVLEP-DENHBWNVSA-N	469.683	0.706	50	40	JCGB	
O=C1OC(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N3[C@H]4C(=O)OC(=O)[C@@H]4[C@H](c4ccc([N+](=O)[O-])cc4)N3[C@H]12	104204847	PNKQZRLRTWOQMT-BLONOQDTSA-N	494.372	0.968	50	40	JCGB	
CCc1nnc(NS(=O)(=O)c2ccc(N/N=C3/C(=O)N(CCO)C(=O)C(C#N)=C3C)cc2)s1	101511613	VAOGMMFOJWPVLS-XQNSMLJCSA-N	489.539	0.870	50	40	JCGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc(Br)c(O)c(Br)c1	943099	WQVCBMQEWDLMKP-FZSIALSZSA-N	461.070	0.772	50	40	JCGB	
CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C	2447573	LHVPCWPEUAINOO-DNTJNYDQSA-N	469.491	0.816	50	40	JCGB	
CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc(N)cc3)nnn2-c2nonc2N)CC1	22924251	FZZVAESAAFQFKD-YDZHTSKRSA-N	453.511	0.106	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c2N=CN2C(CCl)=CC(=O)N[C@H]32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5767670	ACKJSXIVBQMKQX-BIEQGAHLSA-N	495.876	0.434	50	40	JCGB	
COc1ccc(OC)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1	13804021	VGKDXFIMFHSATK-IFRROFPPSA-N	485.490	0.434	50	40	JCGB	
O=C(ON1C(=O)CCC1=O)[C@@H](CCSSc1ccc([N+](=O)[O-])cn1)S(=O)(=O)O	115280569	LWDVHPVQKVSTGZ-SECBINFHSA-N	451.460	0.984	50	40	JCGB	in-vitro
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5462069	IBVNNVNKILNDQJ-QXDIGNSFSA-N	472.318	0.849	50	40	JCGB	
COC(=O)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)CCl	1529028412	QMNQUIKZKYBZII-IPYPFGDCSA-N	455.895	0.662	50	40	JCGB	
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1	73335733	VVAYYAJKINIGDU-UHFFFAOYSA-N	466.392	0.131	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NNC(=O)c3ccccn3)CC2)cc1	13134111	ZBPADPPSUZPREW-UHFFFAOYSA-N	459.528	0.464	50	40	JCGB	
O=C(NC[C@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	408776396	NQEFXWCVPJMVJL-WWPWHYENSA-N	475.889	0.933	50	40	JCGB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	12924029	KPOTYINGFBXPKQ-UHFFFAOYSA-N	490.947	0.078	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](I)[C@@H](OC(C)=O)[C@H]1OC(C)=O	196263950	KXQRSYVDKIOQHJ-RKQHYHRCSA-N	458.201	0.505	50	40	JCGB	
COC(=O)c1ccc([C@H]2C(C#N)=C(SCC(=O)N3CCOCC3)NC(=O)[C@@H]2C(=O)OC)cc1	409322063	VUWNMLQGONWOGM-ZWKOTPCHSA-N	473.507	0.803	50	40	JCGB	
COCCCNC(=O)/C(C#N)=C/c1c(N2CCC(C(N)=O)CC2)nc2c(C)cccn2c1=O	2372638	JFIVGKLQMCGRHK-GHRIWEEISA-N	452.515	0.764	50	40	JCGB	
CN(C)N(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@H]1CCS(=O)(=O)C1	12944857	MDJQHAQEOQIJRD-CABCVRRESA-N	454.574	0.340	50	40	JCGB	
O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	3081553	DEKFOLDGIUXHFZ-DJKKODMXSA-N	464.416	0.048	50	40	JCGB	
CN(C)Cc1c(C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)nnn1-c1nonc1N	2371166	NAOFNRLFSBITFY-UHFFFAOYSA-N	475.267	0.143	50	40	JCGB	
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)NNC(=O)c1csc(N2CCOCC2)n1	36393397	DVNFIILXNIXJBU-UHFFFAOYSA-N	472.531	0.132	50	40	JCGB	
Nc1ncnc(NNC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1[N+](=O)[O-]	9391678	YWCSOIZKWVKVKZ-UHFFFAOYSA-N	478.491	0.015	50	40	JCGB	
COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2)C=3C(N)=O)cc1	9695163	HJGOXRMNZGWVOC-ZYNFKGNASA-N	460.515	0.840	50	40	JCGB	
CCC(=O)OC[C@H]1O[C@H](n2nc(Br)c(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(=O)CC	105583772	LMKFFNJPJUYLNP-HPWZHBRHSA-N	499.112	0.630	50	40	JCGB	
Cc1cccc(OCC(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1	32971039	VWPOFJIDVAXUOG-UHFFFAOYSA-N	453.542	0.846	50	40	JCGB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	8926277	CXMYNKVLZJQFTH-LPYMAVHISA-N	468.474	0.862	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)Nc1ccc(OC)cc1	3764686	MVNJTSVXDUZMOG-WSDUQJHMSA-N	489.513	0.505	50	40	JCGB	
C[C@@H]1[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	256125382	ZPXMEOGHWWIMAF-DPRMHBOVSA-N	460.476	0.103	50	40	JCGB	in-vitro
CCOC(=O)c1cnc(SCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)nc1N	9469057	AKYXSOAFYRKWCV-UHFFFAOYSA-N	478.443	0.240	50	40	JCGB	
COCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccccc1O)c(=O)n2Cc1ccccc1	10125725	FHZGACWUDXKCDE-UHFFFAOYSA-N	492.492	0.221	50	40	JCGB	
CCOC(=O)c1sc(CC(=O)/C(C#N)=C\C2C(=O)NC(=O)NC2=O)c(C(=O)OCC)c1C	408546360	IGHJEZISPALNCF-POHAHGRESA-N	461.452	0.954	50	40	JCGB	
COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1	3864926	ZHFGHJKMLSRWFT-ZVHZXABRSA-N	490.538	0.605	50	40	JCGB	
O=C(CCCCCN1C(=O)C=CC1=O)NNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	96341969	VAPZWEFPQRDVHR-BIENJYKASA-N	451.549	0.345	50	40	JCGB	
CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCC(=O)O	6073713	ZYQHLHXZPIXHKS-MRXNPFEDSA-N	461.346	0.335	50	40	JCGB	
COc1ccccc1OCC(=O)NNC(=O)CCCC(=O)NNC(=O)COc1ccccc1OC	8399542	RVKXOIXABNMYEL-UHFFFAOYSA-N	488.497	0.627	50	40	JCGB	
O=C(Cc1nc2ccccc2nc1O)N/N=C/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O	8767848	DBEKJBXFGNGYQE-GIJQJNRQSA-N	466.453	0.522	50	40	JCGB	
Cc1c(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(O)c2nc3ccccc3n2c1C#N	16249298	OXXLNKAHDZRLSH-WMDMUMDLSA-N	485.464	0.271	50	40	JCGB	
O=C(NNS(=O)(=O)CCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	32913178	HWZSVUWRHXLYJF-UHFFFAOYSA-N	453.542	0.514	50	40	JCGB	
CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccc(OC)cc1)c(=O)n2Cc1ccccc1	12548075	MDYSKHLJLYBNGK-UHFFFAOYSA-N	476.493	0.898	50	40	JCGB	
Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)Cc1n[nH]c(=O)c2ccccc12	3533844	HLRAEVIEMLLSAV-UHFFFAOYSA-N	450.484	0.689	50	40	JCGB	
O=C(COc1ccccc1)NCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9882975	NJRIZVRYJXPBFO-UHFFFAOYSA-N	460.512	0.427	50	40	JCGB	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@H]3CCCO3)o2)cc1C	408874809	BBKHGYYCPNOWQZ-DVLDCIPISA-N	469.498	0.897	50	40	JCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)NCc1ccccc1	16957060	GWLSRTXKUAVKPA-ZMUHTPIZSA-N	490.516	0.918	50	40	JCGB	
COC(=O)COc1ccc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	39986586	HQQCDBUVWHRLJU-UUYOSTAYSA-N	476.511	0.968	50	40	JCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc(OC)c1OC(C)=O	9019433	LGHSIQDBYRBVDN-ODCIPOBUSA-N	473.450	0.001	50	40	JCGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(N3C[C@@H](C)O[C@H](C)C3)nc12	9003976	DSLVKIXJFZKOGQ-SIAWEKAHSA-N	485.566	0.827	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnn1-c1nonc1N	9350350	DJQIEDAZSJZQLT-NGYBGAFCSA-N	470.435	0.325	50	40	JCGB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2sc(N3CCOCC3)nc2C)cc1	9884120	PDVHIYBOCJLMQA-UHFFFAOYSA-N	497.599	0.816	50	40	JCGB	
CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)N(CC(=O)OC)c3ccccc32)C(C#N)=C(N)O1	1829738	XTBJTDRYJCVJAK-QHCPKHFHSA-N	469.450	0.938	50	40	JCGB	
CCC(=O)OC[C@H]1O[C@H](n2nc(Br)c(=O)[nH]c2=O)[C@H](Br)[C@H]1OC(=O)CC	105583774	LMKFFNJPJUYLNP-OOTYZCTGSA-N	499.112	0.630	50	40	JCGB	
CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCC)C(=O)NN	5957295	JKHZLJSZSBEUST-IRXDYDNUSA-N	480.518	0.443	50	40	JCGB	
COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)ccc1O	9327923	DQHJCMFRLMPFEO-ZVBGSRNCSA-N	485.490	0.522	50	40	JCGB	
CC(=O)N[C@@H]1[C@@H](SC(=O)NCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5766154	CNGPIUAVKJEUAS-AALSBFMBSA-N	468.912	0.324	50	40	JCGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C\[C@H]3C(=O)Nc4ccc(Br)cc43)c2n(C)c1=O	16363756	YLVDRZRHQJMPQS-RHVCWIFSSA-N	474.275	0.034	50	40	JCGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)/C=C\c2ccc(OC)cc2)c2ccccc21	100726924	QFCSSEYZPRLLHG-QCCPNGSJSA-N	450.451	0.865	50	40	JCGB	
CCOC(=O)Cn1c(Cl)c(/C=N/NC(=O)COc2nsnc2N2CCOCC2)sc1=O	9244428	VLCZDUCXKNYPEJ-CNHKJKLMSA-N	490.951	0.344	50	40	JCGB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)[C@@H]1C[C@@H]1C)c(=O)n2Cc1ccccc1	10161560	SWXXNADOZOPVKU-DOTOQJQBSA-N	452.515	0.867	50	40	JCGB	
O=C(CCNS(=O)(=O)c1cccs1)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	10023749	WDGOAQQKZUNPIC-UHFFFAOYSA-N	486.597	0.662	50	40	JCGB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)CC1=O	408651780	DWFLUPFHAPBBBW-AWEZNQCLSA-N	488.884	0.846	50	40	JCGB	
CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccoc1C)c(=O)n2Cc1ccccc1	12525457	XTSGCVQXAUNDNZ-UHFFFAOYSA-N	450.455	0.791	50	40	JCGB	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O)c1cccc(O)c1	9307303	QKLNFSPNMRITMC-GATIEOLUSA-N	476.457	0.803	50	40	JCGB	
CC(=O)OC[C@H]1O[C@@H](N(CCCl)CCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5460020	DJUWKQJNJVMFIU-DFBDCSAJSA-N	472.318	0.849	50	40	JCGB	
NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])nnn1-c1nonc1N	9009369	UJLQNPOUUAOHAG-PGGKNCGUSA-N	491.428	0.616	50	40	JCGB	
CCCCCCOc1ccc(C(=O)NNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	12601405	JWGLAQGPMGEQGL-UHFFFAOYSA-N	456.503	0.854	50	40	JCGB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)cc2)C[C@@H](C)O1	12804340	CJSZVUQXEJLYRN-UXLLHSPISA-N	459.590	0.590	50	40	JCGB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1	13593092	COLDEFWARIVPPS-UHFFFAOYSA-N	459.484	0.322	50	40	JCGB	
COC(=O)C[C@@H]1C(=O)NCCN1CN1C(=O)[C@]2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	250431317	SFAVWTLRCOOZTI-NSYGIPOTSA-N	491.504	0.323	50	40	JCGB	
Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1	24759423	CQELFUCFSNELBW-INIZCTEOSA-N	461.496	0.718	50	40	JCGB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3c(C)cccc3C)c2)CC1	13130339	SJRWSLCSLHMUFY-UHFFFAOYSA-N	488.566	0.996	50	40	JCGB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)CC1	12778804	FFBWJTVVKWXQHR-QGZVFWFLSA-N	488.588	0.796	50	40	JCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccc(F)cc2F)nnn1-c1nonc1N	9307604	IQTVJDOSLMETSQ-DENHBWNVSA-N	461.418	0.695	50	40	JCGB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4995707	GKFKUZBTGYKBFS-AALSBFMBSA-N	481.842	0.001	50	40	JCGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@H](C)C3)nc12	9003973	DSLVKIXJFZKOGQ-QHVWDPDMSA-N	485.566	0.827	50	40	JCGB	
O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1ccc(Cl)cc1	9551160	XZHNMAFTACFEPS-UHFFFAOYSA-N	464.887	0.773	50	40	JCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)ccc1O	9350316	LJLWJHQGEJLEGU-KPSZGOFPSA-N	471.463	0.131	50	40	JCGB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)Cc1nc2ccccc2n1C	6094959	QEXDKEBWIXZRFF-UHFFFAOYSA-N	471.539	0.906	50	40	JCGB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N([C@@H]3CCS(=O)(=O)C3)N(C)C)cc2)C[C@@H](C)O1	12804330	CJSZVUQXEJLYRN-HLLBOEOZSA-N	459.590	0.590	50	40	JCGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CCN1C(=O)NC2(CCCC2)C1=O	12701869	DZXGDHMRQHEXKH-UHFFFAOYSA-N	450.521	0.304	50	40	JCGB