smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCOc1ccccc1)=C(N)O2	1865718028	GEKDRDUBNODIBQ-KRWDZBQOSA-N	480.477	0.385	10	10	JCCE	
COCCN1C(=O)C(=Cc2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	2295993348	RSQLAEAEVKRXMF-UHFFFAOYSA-N	450.542	0.963	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	98092004	HSDGDISMODBEAN-RCFUBQSOSA-N	485.489	0.424	10	10	JCCE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O	504124389	KMIBSUUWQWSRQV-VPWKTBKDSA-N	499.516	0.812	10	10	JCCE	biogenic
COc1ccc(C(=O)NC2=S=C(C(=O)NC[C@@H]3CCC[C@@H]3NS(C)(=O)=O)C=C2)cc1	1545776236	AHCYCPRGRGSCDL-HOCLYGCPSA-N	451.570	0.864	10	10	JCCE	
C[C@@H]1CCCC[C@H]1NC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865722228	MYJVUFPKZVKETA-KFNAQCHYSA-N	456.499	0.885	10	10	JCCE	
COc1ccc(N2CCN(C(=O)Cc3nonc3OCC(=O)NC[C@H]3CCCO3)CC2)cc1	1872644904	UMJJSPPADQKYPG-GOSISDBHSA-N	459.503	0.644	10	10	JCCE	
CN1C(=O)NC(=O)C(=Cc2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	2296330945	GUCOREMKAQLVMC-OAHLLOKOSA-N	499.911	0.993	10	10	JCCE	
C[C@@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	44960181	HSDGDISMODBEAN-RFQXLAJMSA-N	485.489	0.424	10	10	JCCE	in-vitro
CC(=O)N1CCN(c2ccc(CNC(=O)[C@H](CO)NC(=O)Cc3ccc(F)cc3)cc2)CC1	1138230512	VOWIQMCZMOMPSH-QFIPXVFZSA-N	456.518	0.830	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)C[C@@H]3CCN(S(C)(=O)=O)C3)cc2)CC1	1622027074	YBSXPERRKDLPKR-GOSISDBHSA-N	458.606	0.056	10	10	JCCE	
CNC(=O)COc1cn(CCN(C)C)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870567947	BVPKDNBUJYGRIF-UHFFFAOYSA-N	457.575	0.866	10	10	JCCE	
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O	257516340	PTUBUBVQXWVBPI-NPJNHHQKSA-N	478.406	0.497	10	10	JCCE	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(C)C1=O	2040498489	LIQZOSBZNMIYRY-CYBMUJFWSA-N	487.563	0.702	10	10	JCCE	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(C)C1=O	2040498490	LIQZOSBZNMIYRY-ZDUSSCGKSA-N	487.563	0.702	10	10	JCCE	
COc1ccc(CCNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(O)c2)cc1	1865714580	QGGMBOILGBYDHV-SFHVURJKSA-N	494.504	0.557	10	10	JCCE	
CN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	2296260136	MTIYNVHMTDAMHK-MRXNPFEDSA-N	465.466	0.340	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)cc2)CC1	1632945639	RAIXEEPLSJCKFZ-OAQYLSRUSA-N	457.575	0.152	10	10	JCCE	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2085706253	LFKQVVDFNHDYNK-MXAOEZRWSA-N	478.450	0.132	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	503935374	HSDGDISMODBEAN-CSTONBEMSA-N	485.489	0.424	10	10	JCCE	
CCC[C@@H](NC(=O)CCCNS(C)(=O)=O)C(=O)N1CCN(c2ccc(OC)cc2)CC1	1861881865	SETAQMUTIHPMNL-LJQANCHMSA-N	454.593	0.958	10	10	JCCE	
CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NC[C@H](N)C(N)=O	1848439983	AFJVXDVWCBZWDZ-DEOSSOPVSA-O	476.645	0.367	10	10	JCCE	
C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1	1705902825	KEUFCAFFTSSTRC-IBGZPJMESA-N	488.614	0.955	10	10	JCCE	
CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](CCCNC(N)=O)(C(=O)O)N[C@H]2c1cccc(OC)c1O	1088616411	PSYZWICAECGUSY-CPBBTPEFSA-N	462.503	0.718	10	10	JCCE	
CCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	2296196305	ZHTISWXFFSNQFM-QGZVFWFLSA-N	479.493	0.730	10	10	JCCE	
Cc1ccc2nc(NCCO)c(/C=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(=O)n2c1	33723930	PAIUATKVGJCWKX-QENILXLESA-N	480.593	0.795	10	10	JCCE	
COc1cc(C=C2C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(C)(=O)=O	2297345772	AQSVQTMHKORACN-UHFFFAOYSA-N	458.499	0.655	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)cc3)CC2)cc1	743431996	CPOHDEQAUTVJPC-UHFFFAOYSA-N	480.569	0.508	10	10	JCCE	
Cc1cccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(O)c2)c1	1865723629	BMNIMPPSQCHJNP-KRWDZBQOSA-N	464.478	0.815	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@@H]1CO[C@H](C)[C@@H](O)[C@H]1N	504225974	XJBOSXHDHNLGHI-UGQKOVJHSA-N	485.489	0.722	10	10	JCCE	
Cn1nc(C(F)(F)F)c2c1OC(N)=C(C(=O)NCCN1CCOCC1)[C@@H]2c1ccc(O)c(O)c1	1864014931	GLXATCIQEZCLJT-CQSZACIVSA-N	483.447	0.993	10	10	JCCE	
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	583925492	RBPMQVAFMMIARP-QZTJIDSGSA-N	483.568	0.979	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN3C(=O)CCCNS(C)(=O)=O)CC2)cc1	1861880603	LDEMNZIKRKHWDT-LJQANCHMSA-N	452.577	0.664	10	10	JCCE	
CCCOC(=O)c1ccc(NC(=O)C(=O)NC2=S=C(C(N)=O)C(C)=C2C(=O)OCC)cc1	1860749613	LLRUTCZVQQNBQF-UHFFFAOYSA-N	461.496	0.722	10	10	JCCE	
CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(N(C)C)c(F)c2)CC1	1722777600	FKYNNQNCMHBUQE-CQSZACIVSA-N	467.571	0.810	10	10	JCCE	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	575627671	MYPFOYDRLGWLCK-WLVWHVFCSA-N	496.310	0.519	10	10	JCCE	
COc1ccc(N2CCN(c3nc(NC(=O)CNC(C)=O)n([C@@H]4CCS(=O)(=O)C4)n3)CC2)cc1	1869970832	RHGCULHOJPDXFQ-QGZVFWFLSA-N	491.574	0.048	10	10	JCCE	
CN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCCO)[C@@H](CCCO2)C1	72320718	GTACDCJYDYPTSE-SFTDATJTSA-N	489.661	0.910	10	10	JCCE	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1	3055127	CSFPHVYJLJNMSS-UHFFFAOYSA-N	452.577	0.633	10	10	JCCE	
CN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1	9407904	RKJXJXQHXZZTKF-UHFFFAOYSA-N	458.540	0.783	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2OCC[C@H](O)[C@H]2O)C1)C(=O)c1ccccc1C3=O	616590290	XBYLQPACWZGNBA-YTWUUHJRSA-N	485.489	0.424	10	10	JCCE	
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@H]32)C1=O	2296212935	RLMRGGMFPSUTHZ-INIZCTEOSA-N	496.549	0.417	10	10	JCCE	
CCCCOCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865722333	PAASKPFYRYGPDU-MRXNPFEDSA-N	474.514	0.513	10	10	JCCE	
COc1cccc([C@@H]2N[C@](CO)(C(=O)O)[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]23)c1O	248376655	DELQDOXAYRDTDI-ORQYLMBXSA-N	454.435	0.869	10	10	JCCE	
CC(=O)c1cc(CN2CCOCC2)c(O)c(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	913063518	ADYHEZOMYZPGDE-UHFFFAOYSA-N	482.603	0.122	10	10	JCCE	
CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(N3CCOCC3)cc2)CC1	1705985435	XRFLNQTUTPZCBN-KRWDZBQOSA-N	491.618	0.442	10	10	JCCE	
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O	583925493	RBPMQVAFMMIARP-ROUUACIJSA-N	483.568	0.979	10	10	JCCE	
CC[C@](C)(NC(=O)CCCNS(C)(=O)=O)C(=O)N1CCN(c2ccc(OC)cc2)CC1	1861882212	YHHJKFTVQPCRFA-NRFANRHFSA-N	454.593	0.958	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN3C(=O)CCCNS(C)(=O)=O)CC2)cc1	1861880602	LDEMNZIKRKHWDT-IBGZPJMESA-N	452.577	0.664	10	10	JCCE	
COc1ccc(N2CCN(CCCNC(=O)c3nnn4c3C(=O)N[C@H](C(C)C)C4)CC2)cc1	2297728265	DLTSFXTXOJLMBS-IBGZPJMESA-N	455.563	0.997	10	10	JCCE	
CN(Cc1ccccc1)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865737237	UDOGJRVMTZCLEX-KRWDZBQOSA-N	464.478	0.848	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NCCCO)cn3C[C@H](C)O)CC2)cc1	1870356691	QPBYXRNTJMKZGX-IBGZPJMESA-N	488.585	0.437	10	10	JCCE	
CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	2040498535	MABVMEQPUCIMQU-ZDUSSCGKSA-N	487.563	0.784	10	10	JCCE	
COCCN1C(=O)C(=CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)NC1=S	2040481010	FRNXIPNHJSLJDI-UHFFFAOYSA-N	472.976	0.420	10	10	JCCE	
[N-]=[N+]=NCCOCCOCCN(CCOCCOCCN=[N+]=[N-])C(=O)CCOCCOCCN	2049382356	IBSLTZDLPHTQKL-UHFFFAOYSA-N	490.562	0.884	10	10	JCCE	
COC(=O)COc1cn(CCNC(C)=O)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870449749	IPPUJXQCNRPEQY-UHFFFAOYSA-N	472.542	0.867	10	10	JCCE	
CCc1nn(CC)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(CCO)CC1)=C(N)O2	1865034979	INISLPHGYWAAQE-SFHVURJKSA-N	457.531	0.708	10	10	JCCE	
COCCC(=O)Nc1nc(N2CCN(c3ccc(OC)cc3)CC2)nn1[C@H]1CCS(=O)(=O)C1	1869970762	PQOIJZQRGSLQMD-KRWDZBQOSA-N	478.575	0.948	10	10	JCCE	
CN1C(=O)N=C(O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2COCCN32)C1=O	102596802	ZUMFPLYRXQDFFJ-IHWMJMDHSA-N	481.465	0.417	10	10	JCCE	
C[C@@H](O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	253382314	HSDGDISMODBEAN-ZVXCXDRWSA-N	485.489	0.424	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	503935388	HSDGDISMODBEAN-DGULMFKGSA-N	485.489	0.424	10	10	JCCE	
CNS(=O)(=O)CCc1ccc2c(c1)c(-c1cc[n+](C)cc1)cn2CCS(=O)(=O)NC	77273554	ZPOVBMRFZCUCDJ-UHFFFAOYSA-N	451.594	0.774	10	10	JCCE	in-vitro
COc1cccc([C@@H]2N[C@](CCCNC(N)=O)(C(=O)O)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]32)c1O	1088616005	GDZBCMAUIXIGEW-JTVJFQFKSA-N	462.503	0.717	10	10	JCCE	
Cn1c(=O)c2c(nc(NNC=C3C(=O)NC(=O)N(c4cccc5ccccc45)C3=O)n2C)n(C)c1=O	2296943363	QBFOUODKJHEGKD-UHFFFAOYSA-N	488.464	0.207	10	10	JCCE	
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O	257516339	PTUBUBVQXWVBPI-BSJXWFOOSA-N	478.406	0.497	10	10	JCCE	
CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	2296280437	MGXUGRXBOGYBNK-QGZVFWFLSA-N	494.508	0.642	10	10	JCCE	
CCc1nn(CC)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(CCO)CC1)=C(N)O2	1865034978	INISLPHGYWAAQE-GOSISDBHSA-N	457.531	0.708	10	10	JCCE	
O=C1CCN2C(=O)/C(=C3/SC(=S)N(CCC(=O)N4CCN1CC4)C3=O)SC2=S	35624756	DNUJHBXVTVXPPY-QXMHVHEDSA-N	456.596	0.383	10	10	JCCE	
C[C@@H](O)CNCCNc1ccc(NCCNC[C@@H](C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O	5386711	JUYSBXZDJLEGDD-ZIAGYGMSSA-N	472.542	0.638	10	10	JCCE	
Cn1c(=O)c2c(nc(NN/C=C3/C(=O)N(Cc4ccc(F)cc4)C(=O)N=C3O)n2C)n(C)c1=O	2593232	QAIYFZBAWKIOOI-XYOKQWHBSA-N	470.421	0.029	10	10	JCCE	
COc1cc(C)cc(CN2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1O	748051291	OFOAYHRPZQMLLN-UHFFFAOYSA-N	455.558	0.863	10	10	JCCE	
C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O	257491365	NEUWGQOEDGCMSK-GHYFZMCVSA-N	464.379	0.194	10	10	JCCE	biogenic
Cn1nc(C(F)(F)F)c2c1OC(N)=C(C(=O)NCCN1CCOCC1)[C@H]2c1ccc(O)c(O)c1	1864014930	GLXATCIQEZCLJT-AWEZNQCLSA-N	483.447	0.993	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1ccc(F)cc1)=C(N)O2	1865713719	GQKJWDGPZNRAJU-QGZVFWFLSA-N	482.468	0.688	10	10	JCCE	
C[C@@H]1CCCC[C@@H]1NC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865722227	MYJVUFPKZVKETA-FFSVYQOJSA-N	456.499	0.885	10	10	JCCE	
C[C@H]1C[C@@H](C)CN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c(O)c2)C1	1865737288	USAKPFQNUFGIJN-BFQNTYOBSA-N	456.499	0.694	10	10	JCCE	
CC(=O)Nc1nnc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)s1	1858074527	KOLBQVJBVNARTB-INIZCTEOSA-N	454.578	0.914	10	10	JCCE	
C[C@@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	90614513	HSDGDISMODBEAN-ZKHAQJNISA-N	485.489	0.424	10	10	JCCE	
O=C(O)C1=C[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	86008791	UFDJVOQZZQZYJG-MPGHIAIKSA-N	478.362	0.447	10	10	JCCE	biogenic
O=C(O)CCN1C(=O)/C(=C2/C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)SC1=S	1860826706	JMDCMQYLLRCCFY-MSUUIHNZSA-N	461.521	0.938	10	10	JCCE	
O=C(O)[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	77286115	KYADCRVMSURZTA-BHWDSYMASA-O	463.371	0.474	10	10	JCCE	in-vitro
[N-]=[N+]=NCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2080389409	UAZGVNHZDPYCQY-OAHLLOKOSA-N	488.457	0.734	10	10	JCCE	
CCN(CC)CCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865721080	IYLGLZNRMIXTJN-KRWDZBQOSA-N	487.557	0.428	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccccc1F)=C(N)O2	1865720545	UBEXCUCYPDALTI-MRXNPFEDSA-N	468.441	0.645	10	10	JCCE	
O=C(O)[C@H](CS(=O)(=O)O)N/C=C1\C(=O)N(c2ccc(Br)cc2)C(=O)N=C1O	102509196	CCVNTOQNWORHCE-BSKOKIOFSA-N	462.234	0.687	10	10	JCCE	
COCCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	2296701612	MAZGSJHGXNWINK-UHFFFAOYSA-N	475.596	0.656	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)COC(C)=O)C[C@H]3O	96556992	HKNGLRVIYRYQHU-SFDCACGMSA-N	456.403	0.725	10	10	JCCE	in-vitro
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccccc1)=C(N)O2	1865715797	JWOZRKVSPSKAMA-MRXNPFEDSA-N	450.451	0.506	10	10	JCCE	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2085706252	LFKQVVDFNHDYNK-JSGCPHBLSA-N	478.450	0.132	10	10	JCCE	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/Nc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1	95471059	XJGFHTYYKPEBBI-RGVLZGJSSA-N	474.539	0.708	10	10	JCCE	
O=C(C=Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	1903867234	LFKQVVDFNHDYNK-ZADIZFFCSA-N	478.450	0.132	10	10	JCCE	
CC(=O)N(CCN)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@@H]1c1ccc(O)c(O)c1	1865033683	GIVZZMWIYJLDEC-LBPRGKRZSA-N	455.393	0.879	10	10	JCCE	
CC(=O)CCOc1ccc(O[C@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	1857789203	TWTREYLUQKYYMM-BYGOBXPBSA-N	494.449	0.205	10	10	JCCE	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	229075356	VAAXHYZZEZTSJX-AUWXEVLLSA-N	473.536	0.393	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccccc3S(C)(=O)=O)CC2)cc1	743432128	GLEMFNCZCGQFKG-UHFFFAOYSA-N	460.556	0.976	10	10	JCCE	
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	110347910	ANKWFOHGBMGGAL-ZZTPXLKCSA-N	456.408	0.052	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1	743432006	CZVXKMMMFUVEPE-UHFFFAOYSA-N	453.499	0.903	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)[C@H]3OCC(=O)N(C)[C@@H]3c3cccnc3)cc2)CC1	1638587392	NJWANJIHODNRPK-PKTZIBPZSA-N	451.527	0.965	10	10	JCCE	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)NCC(=O)O)C3=O)o2)cc1	35520231	HUKRYWLDIFIJAO-VGOFMYFVSA-N	481.533	0.996	10	10	JCCE	
CN(C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1)C1CCCCC1	1865736074	ICHOJSBWUGQYQA-MRXNPFEDSA-N	456.499	0.981	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)N(CCO)Cc1ccccc1)=C(N)O2	1865731930	BQBXMLFWBBLRET-GOSISDBHSA-N	494.504	0.211	10	10	JCCE	
COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CCN(c4cnn(C)c(=O)c4)C3)CC2)cc1	581793622	LTSZEGLQERXVJL-LJQANCHMSA-N	454.575	0.944	10	10	JCCE	
O=C(/C=C\c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	96544535	LFKQVVDFNHDYNK-VUZFDGGXSA-N	478.450	0.132	10	10	JCCE	
CC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3ccccc3O)NC(=O)c3cccnc3OC[C@@H]2C1	2080447882	YBOKQKFIDNFTDO-DYXWJJEUSA-N	479.537	0.612	10	10	JCCE	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	34705205	XYUCPRJLSIVIBR-JGWKKKPCSA-N	487.563	0.702	10	10	JCCE	
C[C@H](N/C=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)N=C1O)C(=O)N[C@H](CC(N)=O)C(=O)O	263622187	NKZUYPXFECRHNI-RVVCGMRGSA-N	451.823	0.070	10	10	JCCE	
Cn1c(=O)c2c(nc(NN/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=S)N=C3O)n2C)n(C)c1=O	97400208	FXAYTKNDTXFTNA-DHZHZOJOSA-N	488.917	0.713	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2)CC1	1668581032	DVLABKMWSACOMK-UHFFFAOYSA-N	457.512	0.363	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NCCCO)cn3CCCO)CC2)cc1	1870356459	PTGHPKJGYHPFJS-UHFFFAOYSA-N	488.585	0.439	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccc3c(c1)OCO3)=C(N)O2	1865726162	JMGDVNVJXYGHOY-QGZVFWFLSA-N	494.460	0.235	10	10	JCCE	
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(=O)cc(-c4ccc(O)c(O)c4)c23)[C@H](O)[C@@H](O)[C@H]1O	84858063	YHQLUSZEFHCADG-SUHOFRIBSA-N	490.417	0.326	10	10	JCCE	in-vitro
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccc(F)cc1)=C(N)O2	1865717801	CJQIJURFUYMFFC-MRXNPFEDSA-N	468.441	0.645	10	10	JCCE	
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1	255962630	ANKWFOHGBMGGAL-PYIOCPRISA-N	456.408	0.052	10	10	JCCE	
C[C@@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	1776009965	HSDGDISMODBEAN-GAKQWUIPSA-N	485.489	0.424	10	10	JCCE	
COc1c(O)cc2c(c1O)[C@H]1O[C@@H](COC(=O)/C=C\c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]1OC2=O	725428083	ZQJYPCVQUIIBBS-KDNVKVLCSA-N	490.417	0.475	10	10	JCCE	
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O	4102355	CCQDWIRWKWIUKK-QKYBYQKWSA-O	479.414	0.391	10	10	JCCE	biogenic,in-man
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O	238746600	NEUWGQOEDGCMSK-NNURTEGNSA-N	464.379	0.194	10	10	JCCE	
CCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S	2296203798	SSHZGLYTPFHBTA-KRWDZBQOSA-N	495.561	0.895	10	10	JCCE	
CN(N=Nc1nonc1NCNc1nonc1N=NN(C)c1nonc1N)c1nonc1N	254546350	SAXATHXOYCETMW-UHFFFAOYSA-N	462.355	0.135	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1	743432179	HWJXGDYUDLWRAY-UHFFFAOYSA-N	450.503	0.548	10	10	JCCE	
CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@H]32)C1=O	2296175702	FYEIXADCHWCRDC-INIZCTEOSA-N	481.534	0.505	10	10	JCCE	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1C=C1SC(=S)N(C)C1=O	2040499215	VAAXHYZZEZTSJX-GFCCVEGCSA-N	473.536	0.393	10	10	JCCE	
COC(=O)c1c(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)sc(C)c1-c1ccc(C)cc1	1866111088	RSWAASLWSSCAIB-UHFFFAOYSA-N	489.554	0.064	10	10	JCCE	
Cn1nc(C(F)(F)F)c2c1OC(N)=C(C(=O)N1CCN(CCO)CC1)[C@@H]2c1ccc(O)c(O)c1	1865033791	IDCWATKTRAFOSN-CQSZACIVSA-N	483.447	0.681	10	10	JCCE	
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccc(F)cc21	1565532293	QVUWLWPZWXSCBL-RTNRFSENSA-N	455.442	0.846	10	10	JCCE	
Cc1c(-c2c(C)c(O)c3c(c2O)=CC(=O)C(=O)C=3C(C)C)c(O)c2c(c1O)=C(C(C)C)C(=O)C(=O)C=2	136781119	JOVVKPCDUDNVPP-UHFFFAOYSA-N	490.508	0.271	10	10	JCCE	
CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc3c(c2)CCCN3C)CC1	1690833194	ZFLHXJPWUBDGKC-MRXNPFEDSA-N	475.619	0.988	10	10	JCCE	
CC[C@@](C)(NC(=O)CCCNS(C)(=O)=O)C(=O)N1CCN(c2ccc(OC)cc2)CC1	1861882213	YHHJKFTVQPCRFA-OAQYLSRUSA-N	454.593	0.958	10	10	JCCE	
COCCn1c(C(=O)N(CCO)CCO)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21	1873557795	XYXPAVFHOVPNGM-UHFFFAOYSA-N	498.584	0.840	10	10	JCCE	
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O	504234529	QVUWLWPZWXSCBL-LEWJJULVSA-N	455.442	0.846	10	10	JCCE	
COc1ccc(C(=O)NC2=S=C(C(=O)NC[C@H]3CCC[C@@H]3NS(C)(=O)=O)C=C2)cc1	1545776237	AHCYCPRGRGSCDL-ZBFHGGJFSA-N	451.570	0.864	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCCCN1CCCC1)=C(N)O2	1865720505	BNPYZZAJDLJLOW-QGZVFWFLSA-N	485.541	0.182	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)C(=O)NCCO4)cc2)CC1	1463511182	JLUCELQCXITYOX-UHFFFAOYSA-N	458.540	0.956	10	10	JCCE	
C[C@@H]1C[C@@H](C)CN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c(O)c2)C1	1865737295	USAKPFQNUFGIJN-XHBSWPGZSA-N	456.499	0.694	10	10	JCCE	
COc1ccc(N2CCN(c3nc(=NCCCN(C)C)[nH]c(=NCCCN(C)C)[nH]3)CC2)cc1	1871471376	IUJWYQYYEYGDQG-UHFFFAOYSA-N	471.654	0.778	10	10	JCCE	
Cc1ccc(O)c(N=c2nc(N3CCC(C(N)=O)CC3)[nH]c(N3CCC(C(N)=O)CC3)n2)c1	1871732010	OPYWNBUWGWRBNK-UHFFFAOYSA-N	454.535	0.455	10	10	JCCE	
Cc1cccc(N2C(=O)/C(=C/NNc3nc4c(c(=O)n(C)c(=O)n4C)n3C)C(O)=NC2=S)c1	38170147	RRMOQFMMZFHSAG-FMIVXFBMSA-N	468.499	0.368	10	10	JCCE	
O=C1/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	33723738	IODZMKOQLXJVKW-LKKYZFDUSA-N	492.604	0.919	10	10	JCCE	
O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1CNCC2=O)NCCO	72320677	OWDBNCVPDDIPQS-PMACEKPBSA-N	474.602	0.749	10	10	JCCE	
Cc1nn(-c2ccccn2)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCCNC=O)=C(N)O2	1864009226	CKGWITQHWPPJNM-IBGZPJMESA-N	464.482	0.934	10	10	JCCE	
COc1ccc(N2CCN(c3nc(NC(=O)CNC(C)=O)n([C@H]4CCS(=O)(=O)C4)n3)CC2)cc1	1869970831	RHGCULHOJPDXFQ-KRWDZBQOSA-N	491.574	0.048	10	10	JCCE	
CCCc1nn(C)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCN1CCOCC1)=C(N)O2	1864009526	AAMVSLCZIOYTFU-GOSISDBHSA-N	457.531	0.927	10	10	JCCE	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	255989012	MYPFOYDRLGWLCK-FVXHZLDESA-N	496.310	0.519	10	10	JCCE	in-vitro
COc1cccc([C@@H]2N[C@](CO)(C(=O)O)[C@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]32)c1O	248376657	DELQDOXAYRDTDI-ZHSNQQFMSA-N	454.435	0.869	10	10	JCCE	
COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)cc(=O)c2c(O)c1O	2069493607	GUKTWMRYNZFWKE-JUTVBYGBSA-N	462.407	0.059	10	10	JCCE	
Cc1nn(C)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(c3ncccn3)CC1)=C(N)O2	1865028208	RQKHXONIBYQVRN-GOSISDBHSA-N	463.498	0.973	10	10	JCCE	
CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCC(O)CC2)N3C)cc1	35442571	MYJIRPJJRPOXRE-FJIJXJHWSA-N	457.619	0.889	10	10	JCCE	biogenic
CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(N(C)C)c(F)c2)CC1	1722777595	FKYNNQNCMHBUQE-AWEZNQCLSA-N	467.571	0.810	10	10	JCCE	
COc1cc(C=C2C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(C)(=O)=O	2297345150	XDBIUVSBUSFYEM-UHFFFAOYSA-N	458.499	0.655	10	10	JCCE	
CN1CCN2c3ccc(/C=C4/C(=O)N(C)C(=O)N=C4O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	254843396	QVXGRVDKXSNWIX-IUYQLWOBSA-N	494.508	0.332	10	10	JCCE	
Cc1cccn2c(=O)c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(NCCO)nc12	2314413828	ISSVIKREGCXMDV-LBPRGKRZSA-N	480.593	0.795	10	10	JCCE	
Cc1cc(C(=O)CN2C[C@H](O)C[C@H]2CO)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	771832921	AOPNNOHFNCRBST-VQTJNVASSA-N	477.583	0.725	10	10	JCCE	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)NCC(=O)O)C3=O)o2)cc1	35520229	HUKRYWLDIFIJAO-AUWJEWJLSA-N	481.533	0.996	10	10	JCCE	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	1084434223	BUIUQIGIXIYGGG-RNQWEJQRSA-N	478.442	0.989	10	10	JCCE	
Cn1c(=O)c2c(nc(NN/C=C3/C(=O)N(c4cccc(Cl)c4)C(=O)N=C3O)n2C)n(C)c1=O	103115732	MPTMMOPZXLFNHK-DHZHZOJOSA-N	472.849	0.548	10	10	JCCE	
Cn1c(=O)c2nc3ccc(N/C=C4\C(=O)NC(=O)N(Cc5ccccc5)C4=O)cc3nc2n(C)c1=O	104455301	CTBQKGDAZLTQNP-RVDMUPIBSA-N	485.460	0.755	10	10	JCCE	
CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)cc2)CC1	257183614	RTJNIQKGOZLAEQ-HXUWFJFHSA-N	479.647	0.623	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)N4CCOCC4)cn3CCO)CC2)cc1	1870584611	WJCMGDGSKHYBNZ-UHFFFAOYSA-N	486.569	0.409	10	10	JCCE	
COc1c(O)c(CN2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	1565537755	ZVISHGGRQSHCBS-CSUYJAMESA-N	487.505	0.789	10	10	JCCE	
COc1ccccc1CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865715517	CIRCHBFBODXHSG-QGZVFWFLSA-N	480.477	0.515	10	10	JCCE	
Cc1c(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	33811851	CBEFMVHOCKKEBR-LWLPBDFMSA-N	494.620	0.790	10	10	JCCE	
CCN(CC)CCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865721081	IYLGLZNRMIXTJN-QGZVFWFLSA-N	487.557	0.428	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)N1CCOc3ccccc31)=C(N)O2	1865734701	ORGHDPOKNZSWJX-KRWDZBQOSA-N	478.461	0.615	10	10	JCCE	
C[C@@H]1O[C@H](O[C@H]2C[C@@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](O)[C@@H]1O	31415433	VUZRLSUWFZKNKC-MUDRDAHASA-N	486.473	0.457	10	10	JCCE	
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O	77286683	XENHPQQLDPAYIJ-MWCGGFADSA-O	465.387	0.088	10	10	JCCE	in-vitro
CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)cc2)CC1	257183613	RTJNIQKGOZLAEQ-FQEVSTJZSA-N	479.647	0.623	10	10	JCCE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O	504124387	KMIBSUUWQWSRQV-LYUVBMACSA-N	499.516	0.812	10	10	JCCE	biogenic
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCN1CCNCC1	2296125344	BVQVAJMGIGTETB-UHFFFAOYSA-N	469.283	0.253	10	10	JCCE	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1	101350234	XJGFHTYYKPEBBI-JAIQZWGSSA-N	474.539	0.708	10	10	JCCE	
COCC(=O)Nc1nc(N2CCN(c3ccc(OC)cc3)CC2)nn1[C@H]1CCS(=O)(=O)C1	1869970454	JPSUCCJFKLZATB-INIZCTEOSA-N	464.548	0.558	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O	96556991	HKNGLRVIYRYQHU-SPSFWMDKSA-N	456.403	0.725	10	10	JCCE	in-vitro
COc1ccc(N2CCN(C(=O)[C@@H]3CCN(S(=O)(=O)c4nnc(NC(C)=O)s4)C3)CC2)cc1	1858425111	XKESHZZUOJMZAY-OAHLLOKOSA-N	494.599	0.865	10	10	JCCE	
COCCOC(=O)COc1cn(CCO)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870478864	XEKOSMOQCCDGMV-UHFFFAOYSA-N	475.542	0.740	10	10	JCCE	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	256079927	LFKQVVDFNHDYNK-RRDHWZLUSA-N	478.450	0.132	10	10	JCCE	
O=C(CC[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	257618238	XBAOUURGPFGYBL-JZMXJYMNSA-N	478.450	0.436	10	10	JCCE	
O=C(O)CCN1C(=O)C(=C2C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)SC1=S	2326943746	JMDCMQYLLRCCFY-UHFFFAOYSA-N	461.521	0.938	10	10	JCCE	
O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCNCC1	72320707	GPKRBNUCZXBNIW-VXKWHMMOSA-N	498.672	0.645	10	10	JCCE	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(C)C1=O	2296262936	XYUCPRJLSIVIBR-ZDUSSCGKSA-N	487.563	0.702	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCc1nc3ccccc3[nH]1)=C(N)O2	1865724861	ZNOVIPQMNITMDI-QGZVFWFLSA-N	490.476	0.383	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCc1cccs1)=C(N)O2	1865716728	HZNWAANLWLHTOZ-AWEZNQCLSA-N	456.480	0.568	10	10	JCCE	
[N-]=[N+]=NCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2080391348	UAZGVNHZDPYCQY-HNNXBMFYSA-N	488.457	0.734	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCOc1ccccc1)=C(N)O2	1865718029	GEKDRDUBNODIBQ-QGZVFWFLSA-N	480.477	0.385	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)N1CCc3ccccc3C1)=C(N)O2	1865731589	USABKZLMOZISIH-SFHVURJKSA-N	476.489	0.775	10	10	JCCE	
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(=O)cc(-c4ccc(O)c(O)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O	238773314	YHQLUSZEFHCADG-LDBVRRDLSA-N	490.417	0.326	10	10	JCCE	in-vitro
O=C(C[C@H]1CCS(=O)(=O)C1)N[C@@H](CO)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	1866585495	GBZKKBQVQDHIOH-ACJLOTCBSA-N	470.503	0.702	10	10	JCCE	
CCOc1ccccc1N1C(=O)N=C(O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1=O	38162572	JKQPWBYLVPTGNI-ZHACJKMWSA-N	482.457	0.293	10	10	JCCE	
COc1ccc(C(=O)NC2=S=C(C(=O)NCC3CCN(S(C)(=O)=O)CC3)C=C2)cc1	1127775047	FGRWZHGATWDULR-UHFFFAOYSA-N	451.570	0.818	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)CC2)cc1	33124309	RQMAXILSHMIDBI-UHFFFAOYSA-N	484.601	0.247	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(N)=O)cn3CCN3CCOCC3)CC2)cc1	1870666213	BHGVERRLJIMUEC-UHFFFAOYSA-N	485.585	0.375	10	10	JCCE	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	1073439595	ZVISHGGRQSHCBS-BCBQVZCHSA-N	487.505	0.789	10	10	JCCE	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O	137220542	DGSAETWRLVSTKX-XLPZGREQSA-N	461.211	0.741	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1cccs1)=C(N)O2	1865724736	WUMHJFGIYQYHPB-HNNXBMFYSA-N	470.507	0.610	10	10	JCCE	
[N-]=[N+]=NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N=[N+]=[N-])C[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2NCCCCN)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1O	1933252976	LOUNHLKOVGZSPC-HHNMAIPCSA-N	496.493	0.627	10	10	JCCE	
CCCc1nn(C)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(CCO)CC1)=C(N)O2	1865029201	IHRZMEBMBLTDRC-SFHVURJKSA-N	457.531	0.615	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(N)=O)cn3CCOCCO)CC2)cc1	1870668331	WEAFHCVXFVAAIZ-UHFFFAOYSA-N	460.531	0.052	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@@H]1CO[C@H](C)[C@H](O)[C@H]1N	504225973	XJBOSXHDHNLGHI-MWZGKDEWSA-N	485.489	0.722	10	10	JCCE	
O=C(O)C1=C[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	86008789	UFDJVOQZZQZYJG-DAYGRLMNSA-N	478.362	0.447	10	10	JCCE	biogenic
COCCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(=O)n(C)c(=O)n(C)c21	1873599238	NAWDEMVOIAJNEP-UHFFFAOYSA-N	455.515	0.656	10	10	JCCE	
CC(=O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	575346851	VJZITPJGSQKZMX-WSOKCWLISA-N	483.473	0.632	10	10	JCCE	
COc1ccc(N2CCN(CCCNC(=O)c3nnn4c3C(=O)N[C@@H](C(C)C)C4)CC2)cc1	1857516982	DLTSFXTXOJLMBS-LJQANCHMSA-N	455.563	0.997	10	10	JCCE	
CN1CCN2c3ccc(N/C=C4/C(=O)N(C)C(=O)N=C4O)cc3C[C@@]3(C(=O)N=C(O)N=C3O)[C@@H]2C1	102627990	LSCVYZYIZZVVHZ-GLNPCMGASA-N	481.469	0.605	10	10	JCCE	
CCN(CC)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865720693	DRGFLHSOVNDLLQ-MRXNPFEDSA-N	473.530	0.038	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCCO)cn3CCN3CCOCC3)CC2)cc1	1870365806	ZHRDPDYDILXVRM-UHFFFAOYSA-N	472.586	0.882	10	10	JCCE	
Cn1nc(C(F)(F)F)c2c1OC(N)=C(C(=O)NCCCNC=O)[C@H]2c1ccc(O)c(O)c1	1864016033	YXUMQOBBQVGZKD-LBPRGKRZSA-N	455.393	0.797	10	10	JCCE	
NC(=O)C1CCN(c2nc3ccccn3c(=O)c2C=C2SC(=S)N(CC(=O)O)C2=O)CC1	2296541962	XOSVUNNASKSYSR-UHFFFAOYSA-N	473.536	0.682	10	10	JCCE	
C[C@@H]1CCCC[C@H]1NC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865722226	MYJVUFPKZVKETA-AXAPSJFSSA-N	456.499	0.885	10	10	JCCE	
CC(=O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	253386043	VJZITPJGSQKZMX-SGRYLODRSA-N	483.473	0.632	10	10	JCCE	
Cc1nn(-c2ccccn2)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(CCO)CC1)=C(N)O2	1865026488	OHQACQCWDZEZAV-NRFANRHFSA-N	492.536	0.818	10	10	JCCE	
OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O	13434531	XENHPQQLDPAYIJ-HACFZNPLSA-O	465.387	0.088	10	10	JCCE	in-vitro
COc1ccc(N2CCN(CCNC(=O)N3CCC[C@H](CNS(C)(=O)=O)C3)CC2)cc1	742939125	ADNZXGZGZOBWJQ-GOSISDBHSA-N	453.609	0.788	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)c3nn(-c4ccc(C)cc4)c(=O)n(C)c3=O)CC2)cc1	15786453	PXKVFKNNOXPUFY-UHFFFAOYSA-N	478.553	0.800	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccc(S(C)(=O)=O)nc3)cc2)CC1	1463512741	MQLBNPHXXANODH-UHFFFAOYSA-N	452.558	0.632	10	10	JCCE	
Cc1ccc(N2C(=O)/C(=C/NNc3nc4c(c(=O)n(C)c(=O)n4C)n3C)C(O)=NC2=S)cc1	38163579	PBCQWKJVXBJETF-FMIVXFBMSA-N	468.499	0.368	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4s3)cc2)CC1	1447707515	GPWCVFWBLIQHBE-UHFFFAOYSA-N	455.540	0.897	10	10	JCCE	
Cc1ccccc1N1C(=O)N=C(O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1=O	38172944	HMGVNFPMWWIASU-PKNBQFBNSA-N	452.431	0.203	10	10	JCCE	
CCCCOCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865722332	PAASKPFYRYGPDU-INIZCTEOSA-N	474.514	0.513	10	10	JCCE	
Cn1c(=O)c2nc3ccc(NC=C4C(=O)NC(=O)N(Cc5ccccc5)C4=O)cc3nc2n(C)c1=O	2297337304	CTBQKGDAZLTQNP-UHFFFAOYSA-N	485.460	0.755	10	10	JCCE	
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccc(F)cc21	1565532291	QVUWLWPZWXSCBL-MUXOPTKESA-N	455.442	0.846	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)[C@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)cc1	65024113	SXWVMRSWNHROBE-IBGZPJMESA-N	484.601	0.247	10	10	JCCE	
COc1ccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(O)c2)cc1	1865713896	LBIMBVGVPJVDNU-KRWDZBQOSA-N	480.477	0.515	10	10	JCCE	
Cc1cccn2c(=O)c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(NCCO)nc12	2314413827	ISSVIKREGCXMDV-GFCCVEGCSA-N	480.593	0.795	10	10	JCCE	
O=C(O)CN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	33446957	BDAGKESWYOMOGO-KAMYIIQDSA-N	475.552	0.095	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NCCCO)cn3CCO)CC2)cc1	1870359115	PKYUWVMGGWKXTN-UHFFFAOYSA-N	474.558	0.049	10	10	JCCE	
O=C(CC[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	257618240	XBAOUURGPFGYBL-OCOWLNLTSA-N	478.450	0.436	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)cc2)CC1	1466882178	HYUWVMVWNRLYGY-UHFFFAOYSA-N	450.499	0.231	10	10	JCCE	
CN(C)C(=O)c1ccc(/N=N/c2ccc(C(=O)N(C)C)c(S(N)(=O)=O)c2)cc1S(N)(=O)=O	2065373537	LFKFNXDDSMRTFX-QURGRASLSA-N	482.544	0.800	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	1776009964	HSDGDISMODBEAN-DMBDEFSHSA-N	485.489	0.424	10	10	JCCE	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1C=C1SC(=S)N(C)C1=O	2053496653	FZAAGYLXCQFSOX-ZDUSSCGKSA-N	487.563	0.784	10	10	JCCE	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	255989010	MYPFOYDRLGWLCK-ANXJSTTESA-N	496.310	0.519	10	10	JCCE	in-vitro
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCN(C)C)c3cccnc3)CC2)cc1	16913651	PDKPSLLHWREACM-QFIPXVFZSA-N	454.575	0.748	10	10	JCCE	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	1073439596	ZVISHGGRQSHCBS-GTGLVFHHSA-N	487.505	0.789	10	10	JCCE	
CCc1nn(C)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCCN1CCOCC1)=C(N)O2	1864018896	CSYNBTACIJAANQ-GOSISDBHSA-N	457.531	0.927	10	10	JCCE	
Cc1nn(C)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)=C(N)O2	1864008627	OTOQBQZRSIUKBV-LJQANCHMSA-N	499.549	0.841	10	10	JCCE	
COc1ccc(N2CCN(c3nc(=NCCc4cnc[nH]4)[nH]c(=NCCc4cnc[nH]4)[nH]3)CC2)cc1	1871469054	OESYBIDWGIKTSB-UHFFFAOYSA-N	489.588	0.806	10	10	JCCE	
CC(=O)N1CCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)CC1	1690869435	HEFIGIRKXXKYSL-IBGZPJMESA-N	476.603	0.686	10	10	JCCE	
O=C(C=Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	2293868575	LFKQVVDFNHDYNK-DODNOZFWSA-N	478.450	0.132	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2OCC[C@H](O)[C@H]2O)C1)C(=O)c1ccccc1C3=O	575169919	XBYLQPACWZGNBA-FQWHIIIOSA-N	485.489	0.424	10	10	JCCE	
CC(=O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	253386042	VJZITPJGSQKZMX-FMKRNEBPSA-N	483.473	0.632	10	10	JCCE	
CCN(CCO)c1nc(=Nc2cc(S(=O)(=O)CC)ccc2O)nc(N(CC)CCO)[nH]1	1871737053	RRILHKKYIVNRAH-UHFFFAOYSA-N	454.553	0.174	10	10	JCCE	
O=C(O)[C@@H](CS(=O)(=O)O)N/C=C1\C(=O)N(c2ccc(Br)cc2)C(=O)N=C1O	102509201	CCVNTOQNWORHCE-HYHWUIIZSA-N	462.234	0.687	10	10	JCCE	
CNC(=O)COc1cn(CCN2CCOCC2)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870568245	VOUNPDXFZSYEOD-UHFFFAOYSA-N	499.612	0.636	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	44960182	HSDGDISMODBEAN-KJYFGZIJSA-N	485.489	0.424	10	10	JCCE	in-vitro
CC(=O)N1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)Cc2ccccc2O)CC1	1541002469	DZAZBIHJYNPBCS-MRXNPFEDSA-N	479.607	0.394	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)C(=O)N2	1874179801	QCQVNRYBBZVVFL-AWEZNQCLSA-N	458.430	0.924	10	10	JCCE	
COC(=O)COc1cn(CCOCCO)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870448378	GDTZNLMMALIJFJ-UHFFFAOYSA-N	475.542	0.740	10	10	JCCE	
O=C(O)CN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	2314399673	BDAGKESWYOMOGO-UHFFFAOYSA-N	475.552	0.095	10	10	JCCE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O	575346412	KMIBSUUWQWSRQV-FTILZXCPSA-N	499.516	0.812	10	10	JCCE	
COc1ccc(N2CCN(CCCNC(=O)NCCCN3CCCS3(=O)=O)CC2)cc1	725875905	ADCMKQAUUBGLAE-UHFFFAOYSA-N	453.609	0.932	10	10	JCCE	
CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@H](Oc3cc(C(=O)O)cc(O)c3O)[C@@H](O)[C@H](O)[C@H]2O)CC1	1077999170	QIYRQEHCCPTEPY-CGUJVFGFSA-N	498.481	0.023	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@@H]1CO[C@@H](C)[C@@H](O)[C@H]1N	219077600	XJBOSXHDHNLGHI-QKXJGYABSA-N	485.489	0.722	10	10	JCCE	in-vitro
C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O	4098514	LXSRQKADIMPZPQ-QBURSZLVSA-N	464.379	0.194	10	10	JCCE	in-vitro
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(NCCO)nc12	33723924	ISSVIKREGCXMDV-OJLMPMFISA-N	480.593	0.795	10	10	JCCE	
Cc1nn(C)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccc(S(N)(=O)=O)cc1)=C(N)O2	1864008599	NQAAPIDKZYXTEP-SFHVURJKSA-N	485.522	0.798	10	10	JCCE	
CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1	1531982584	AEKDGDAASIOQRG-UHFFFAOYSA-N	452.577	0.347	10	10	JCCE	
COc1ccc(C(=O)NC2=S=C(C(=O)NC[C@@H]3CCC[C@H]3NS(C)(=O)=O)C=C2)cc1	1545776235	AHCYCPRGRGSCDL-GOEBONIOSA-N	451.570	0.864	10	10	JCCE	
[N-]=[N+]=NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N=[N+]=[N-])C[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]2NCCCCN)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1O	1933252975	LOUNHLKOVGZSPC-AJFNRNECSA-N	496.493	0.627	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@H](CCSC)NC(=O)CCCNS(C)(=O)=O)CC2)cc1	1861881310	FBWKJFOBKULACZ-IBGZPJMESA-N	486.660	0.911	10	10	JCCE	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O	100035146	IXSPBTMMZDNZKP-UYUITFNMSA-N	485.629	0.752	10	10	JCCE	
CCNC(=O)COc1cn(CCNC(C)=O)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870533677	SOOGAKBBWLIEDC-UHFFFAOYSA-N	485.585	0.830	10	10	JCCE	
CN(C)c1ccc([C@@H]2N[C@](CO)(C(=O)O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]32)cc1	248040869	KPUPECFEEGLHNO-QLDGJZPUSA-N	454.439	0.927	10	10	JCCE	
COC(=O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@H](O)[C@H]1O	2333224382	AOWRAYJMTOYETH-KOVVAJLHSA-N	460.391	0.231	10	10	JCCE	
COc1ccc(N2CCN(CCCNC(=O)[C@H]3CCN(c4cnn(C)c(=O)c4)C3)CC2)cc1	581793621	LTSZEGLQERXVJL-IBGZPJMESA-N	454.575	0.944	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1ccccc1)=C(N)O2	1865713768	HXDPEBPAFOKPTB-KRWDZBQOSA-N	464.478	0.549	10	10	JCCE	
CN1CCN2c3ccc(N/C=C4/C(=O)N(C)C(=O)N=C4O)cc3C[C@]3(C(=O)N=C(O)N=C3O)[C@H]2C1	254836882	LSCVYZYIZZVVHZ-BMQCOBNYSA-N	481.469	0.605	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)cc1	65024114	SXWVMRSWNHROBE-LJQANCHMSA-N	484.601	0.247	10	10	JCCE	
CC(=O)NCCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1ccc(O)c(O)c1	1864009454	HSYVSCFMKOFTTG-IBGZPJMESA-N	464.482	0.934	10	10	JCCE	
O=C(O)C1=C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	14778996	GASRJYBPBZZTBO-MPGHIAIKSA-N	478.362	0.447	10	10	JCCE	biogenic
Cc1ccc2nc(NCCO)c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(=O)n2c1	2314414079	PAIUATKVGJCWKX-LBPRGKRZSA-N	480.593	0.795	10	10	JCCE	
COCCNC(=O)COc1cn(C[C@@H](C)O)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870526372	XGCJVJZDCPQZFJ-LJQANCHMSA-N	488.585	0.701	10	10	JCCE	
CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(N(C)C)cc2C)CC1	1508236130	MICHOBBJHVGVPI-INIZCTEOSA-N	463.608	0.980	10	10	JCCE	
COCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1	1870355006	UNNWIRKIORJMMZ-UHFFFAOYSA-N	488.585	0.703	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)CCc3nc4c(O)nc(=O)n(C)c4[nH]3)cc2)CC1	1138228780	KPPYAWALIKMIBQ-UHFFFAOYSA-N	453.503	0.280	10	10	JCCE	
CNC(=O)NC(=O)Cn1c(=O)/c(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)s/c1=C\C(=O)C(C)(C)C	33450214	HLTJJEKRIOVMQD-UBPKGZPWSA-N	489.554	0.564	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2OCC[C@H](O)[C@@H]2O)C1)C(=O)c1ccccc1C3=O	575169924	XBYLQPACWZGNBA-SULNMHLXSA-N	485.489	0.424	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)CCc3nc4c(O)nc(=O)n(C)c4[nH]3)CC2)cc1	749172734	DYTHMPFQOVXWEG-UHFFFAOYSA-N	455.519	0.242	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(N)=O)cn3CCCN3CCOCC3)CC2)cc1	1870667567	FJAOBYWYEQBWJR-UHFFFAOYSA-N	499.612	0.766	10	10	JCCE	
COc1ccc(N2CCN(c3nc(=NCCOCCO)[nH]c(=Nc4cccc(O)c4)[nH]3)CC2)cc1	1871716719	CITZKSXGUPLFAY-UHFFFAOYSA-N	481.557	0.921	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCCc1ccccc1)=C(N)O2	1865724868	ZXISKCVCCIPZSG-GOSISDBHSA-N	478.505	0.939	10	10	JCCE	
Cc1c(NC(=O)CN(N=Nc2nonc2N)c2nonc2N)c(=O)n(-c2ccccc2)n1C	1084395685	WIJRSZHSZLQOJS-UHFFFAOYSA-N	454.411	0.559	10	10	JCCE	
COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)C1	730998530	FDJUZFZPERHAES-CYBMUJFWSA-N	464.500	0.607	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)NCCS(=O)(=O)N3CCSCC3)CC2)cc1	730580332	HIUBFYVQSQFDHF-UHFFFAOYSA-N	471.649	0.495	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)cc1	743357676	BBBXBHZAVAHBFM-UHFFFAOYSA-N	474.606	0.003	10	10	JCCE	
CCN1C(=O)/C(=C\c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)SC1=S	1565539073	VCOHZAWDBJQCFE-NPCSFLJHSA-N	457.526	0.095	10	10	JCCE	
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1	84154015	LOMXQCXSNSCLNP-UFGFRKJLSA-N	462.407	0.792	10	10	JCCE	biogenic,in-vitro
CN(C)c1ccc(C=c2c(=O)n(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n23)cc1	254292592	HMHMKIOTVCCOSS-UHFFFAOYSA-N	456.506	0.709	10	10	JCCE	
CC(C)(O)[C@H]1CC=C(C(=O)OC[C@@H]2O[C@H](Oc3cc(C(=O)O)cc(O)c3O)[C@@H](O)[C@H](O)[C@H]2O)CC1	1077999171	QIYRQEHCCPTEPY-LQERVZCOSA-N	498.481	0.023	10	10	JCCE	
CN1CCN2c3ccc(/C=C4/C(=O)N(C)C(=O)N=C4O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	33551115	QVXGRVDKXSNWIX-OBHPCNEJSA-N	494.508	0.332	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCCc1ccccc1)=C(N)O2	1865724869	ZXISKCVCCIPZSG-SFHVURJKSA-N	478.505	0.939	10	10	JCCE	
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccc(F)cc21	1565532292	QVUWLWPZWXSCBL-OOULBGLYSA-N	455.442	0.846	10	10	JCCE	
[N-]=[N+]=NCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2080391351	UAZGVNHZDPYCQY-OAHLLOKOSA-N	488.457	0.734	10	10	JCCE	
CC(=O)N1CCN(c2nc(=Nc3ccc(C)cc3O)nc(N3CCN(C(C)=O)CC3)[nH]2)CC1	1871732230	YMHFUJZQPVEDMB-UHFFFAOYSA-N	454.535	0.388	10	10	JCCE	
CCN(CCc1ccncc1)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865729389	NMNIQXVUBWKBGA-SFHVURJKSA-N	493.520	0.676	10	10	JCCE	
CCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	2296196304	ZHTISWXFFSNQFM-KRWDZBQOSA-N	479.493	0.730	10	10	JCCE	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO	2333238498	UHIGZYLCYRQESL-PMAMDCHESA-N	478.450	0.132	10	10	JCCE	
CCCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3O)N[C@](CCCNC(N)=O)(C(=O)O)[C@@H]2C1=O	1088616412	PSYZWICAECGUSY-WMUXEFRJSA-N	462.503	0.718	10	10	JCCE	
O=C(CC[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	257618237	XBAOUURGPFGYBL-HPTKSSEUSA-N	478.450	0.436	10	10	JCCE	
CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](CCCNC(N)=O)(C(=O)O)N[C@H]2c1cccc(OC)c1O	1088616410	PSYZWICAECGUSY-CJKQYIFKSA-N	462.503	0.718	10	10	JCCE	
CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(N3CCOCC3)cc2)CC1	1705985436	XRFLNQTUTPZCBN-QGZVFWFLSA-N	491.618	0.442	10	10	JCCE	
CN1C(=O)N=C(O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2COCCN32)C1=O	102596804	ZUMFPLYRXQDFFJ-MBSJSRAVSA-N	481.465	0.417	10	10	JCCE	
CN(C)c1ccc([C@@H]2N[C@](CO)(C(=O)O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1	43214095	KPUPECFEEGLHNO-MSQSPTIYSA-N	454.439	0.927	10	10	JCCE	
CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1	727860870	PIEQYERABBUURJ-UHFFFAOYSA-N	468.557	0.634	10	10	JCCE	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	109563419	VJZITPJGSQKZMX-NKLSQRGPSA-N	483.473	0.632	10	10	JCCE	
C[C@H](O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	253382313	HSDGDISMODBEAN-ZDDSQUIYSA-N	485.489	0.424	10	10	JCCE	
CN1C(=O)N(C)C(=O)C2(Cc3cc(N/C=C4/C(=O)N=C(S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O	102581895	RLMRGGMFPSUTHZ-SYCZXOQXSA-N	496.549	0.829	10	10	JCCE	
CCN1C(=O)/C(=C\c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)SC1=S	1614471226	VCOHZAWDBJQCFE-PTAJPOOQSA-N	457.526	0.095	10	10	JCCE	
COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c(c4c5c(c6c(c41)N2[C@@H]1C=CC=CC=61)C(=O)NC5)CC=CC=3	1775963148	ZASBMEAOLCXZKX-ZNHPFOKFSA-N	469.497	0.580	10	10	JCCE	
CCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	254579045	MABVMEQPUCIMQU-PCRWRXJSSA-N	487.563	0.784	10	10	JCCE	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1	31495536	ZXVSQQSRCKKYLS-MIUGBVLSSA-N	462.407	0.059	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@H]3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)CC2)cc1	1858384184	CTKVUZORACGFHV-IBGZPJMESA-N	478.615	0.864	10	10	JCCE	
CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O	2296175705	FYEIXADCHWCRDC-MRXNPFEDSA-N	481.534	0.505	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(OC)c(-n4nnnc4C)c3)CC2)cc1	726721280	BRDMTUISHWSDLZ-UHFFFAOYSA-N	494.556	0.865	10	10	JCCE	
CCN1CCN(c2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1	33811956	LMLKARXDLJHDAA-DHDCSXOGSA-N	461.569	0.993	10	10	JCCE	
CNC(=O)COc1cn(CCNC(C)=O)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870572255	VIFNKOFXGQCDDT-UHFFFAOYSA-N	471.558	0.440	10	10	JCCE	
COc1ccc(N2CCN(C(=O)Cc3nonc3OCC(=O)N(C)C[C@H]3CCCO3)CC2)cc1	1872645194	XXSLLGPBOCXIKQ-LJQANCHMSA-N	473.530	0.986	10	10	JCCE	
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@H](NC(C)=O)[C@@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	96031168	ANKWFOHGBMGGAL-DWBZUHSKSA-N	456.408	0.052	10	10	JCCE	in-vitro
CNC(=O)NC(=O)Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)c1=O	254296520	HLTJJEKRIOVMQD-UHFFFAOYSA-N	489.554	0.564	10	10	JCCE	
CC(=O)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@H](O)[C@@H](OC(C)=O)[C@@]1(C)O	1933246582	BMXFEOSAVZSEOZ-CBPXPLCBSA-N	454.391	0.632	10	10	JCCE	
[N-]=[N+]=NCCOCCOCCOCCOc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325739785	XCTYSAYYSHMVLG-HNNXBMFYSA-N	475.458	0.827	10	10	JCCE	
CN1C(=O)C(=CNc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)C(=O)N(C)C1=O	29003397	BQIVNIFVDNATHY-UHFFFAOYSA-N	465.532	0.033	10	10	JCCE	
COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)C1	730998531	FDJUZFZPERHAES-ZDUSSCGKSA-N	464.500	0.607	10	10	JCCE	
CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(N(C)C)cc2C)CC1	1508236139	MICHOBBJHVGVPI-MRXNPFEDSA-N	463.608	0.980	10	10	JCCE	
[N-]=[N+]=NCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2080389408	UAZGVNHZDPYCQY-HNNXBMFYSA-N	488.457	0.734	10	10	JCCE	
CCCn1nc(C)c2c1OC(N)=C(C(=O)N1CCN(CCO)CC1)[C@@H]2c1ccc(O)c(O)c1	1865029535	PMOXSRBFEHGSCQ-LJQANCHMSA-N	457.531	0.844	10	10	JCCE	
CCN1C(=O)C(=Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(OC)c2)SC1=S	2297509583	VCOHZAWDBJQCFE-QGHZAEEISA-N	457.526	0.095	10	10	JCCE	
CN(C)c1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NC(N)=O)c2=O)cc1[N+](=O)[O-]	9562966	HCYUYIGVPXRFQI-XLHPTYDUSA-N	475.527	0.303	10	10	JCCE	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)O)C3=O)c(N3CCC(C(N)=O)CC3)nc12	29747445	UNQXGQBFTYJYSP-NTEUORMPSA-N	487.563	0.990	10	10	JCCE	
CCN(CC)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865720691	DRGFLHSOVNDLLQ-INIZCTEOSA-N	473.530	0.038	10	10	JCCE	
CN1CCN2c3ccc(N/C=C4\C(=O)N=C(S)N(C)C4=O)cc3C[C@@]3(C(=O)N=C(O)N=C3O)[C@@H]2C1	102623283	NDYVPNKEDWKTGQ-GLNPCMGASA-N	497.537	0.340	10	10	JCCE	
COc1cc2oc(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)cc(=O)c2c(O)c1O	2069493608	GUKTWMRYNZFWKE-ZVTWKCCJSA-N	462.407	0.059	10	10	JCCE	
O=C(O)CCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	2297453274	RSMNZHZRTXTNLV-UHFFFAOYSA-N	489.579	0.485	10	10	JCCE	
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O	59771998	PTUBUBVQXWVBPI-VMVZGBCNSA-N	478.406	0.497	10	10	JCCE	biogenic
CN(C)c1ccc(C=c2sc(=CC(=O)C(C)(C)C)n(CC(=O)NC(N)=O)c2=O)cc1[N+](=O)[O-]	254516853	HCYUYIGVPXRFQI-UHFFFAOYSA-N	475.527	0.303	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@@H]1CO[C@H](C)[C@@H](O)[C@@H]1N	504225976	XJBOSXHDHNLGHI-WWHWTUCASA-N	485.489	0.722	10	10	JCCE	
COc1ccccc1CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865715516	CIRCHBFBODXHSG-KRWDZBQOSA-N	480.477	0.515	10	10	JCCE	
CNC(=O)NC(=O)Cn1c(=O)/c(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)s/c1=C/C(=O)C(C)(C)C	102924254	HLTJJEKRIOVMQD-GAZRNQOFSA-N	489.554	0.564	10	10	JCCE	
COCCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	2053497212	ZZRIJBDDUQUOOX-UHFFFAOYSA-N	489.623	0.965	10	10	JCCE	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO	2333238497	UHIGZYLCYRQESL-FBKNVZDASA-N	478.450	0.132	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)COC(C)=O)C[C@@H]3O	43764380	HKNGLRVIYRYQHU-DAOPMYJZSA-N	456.403	0.725	10	10	JCCE	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](CO)O[C@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	238736538	UHIGZYLCYRQESL-XAVWODIWSA-N	478.450	0.132	10	10	JCCE	
Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(CCO)CC1)=C(N)O2	1865026489	OHQACQCWDZEZAV-OAQYLSRUSA-N	492.536	0.818	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCc1nc3ccccc3[nH]1)=C(N)O2	1865724860	ZNOVIPQMNITMDI-KRWDZBQOSA-N	490.476	0.383	10	10	JCCE	
Cc1ccc(N2C(=O)N=C(O)/C(=C\NNc3nc4c(c(=O)n(C)c(=O)n4C)n3C)C2=O)cc1C	34240660	LUTRDSWEYMFYJH-UKTHLTGXSA-N	466.458	0.511	10	10	JCCE	
C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2O)[C@H](O)[C@@H](O)[C@H]1O	257491367	NEUWGQOEDGCMSK-SWUBIAMPSA-N	464.379	0.194	10	10	JCCE	biogenic
Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3/SC(=S)N(CC(=O)O)C3=O)c(=O)n2c1	33446958	JTZGKNAKUPDJOT-XNTDXEJSSA-N	489.579	0.403	10	10	JCCE	
CN1C(=O)NC(=O)C(=Cc2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	2296330944	GUCOREMKAQLVMC-HNNXBMFYSA-N	499.911	0.993	10	10	JCCE	
CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc3c(c2)CCCN3C)CC1	1690833193	ZFLHXJPWUBDGKC-INIZCTEOSA-N	475.619	0.988	10	10	JCCE	
O=C1CC[C@H](N2C(=O)c3cccc(OC(=O)CCN4C(=O)CSC4=S)c3C2=O)C(=O)N1	1865774382	FLPJEVINVXSOQP-JTQLQIEISA-N	461.477	0.244	10	10	JCCE	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=C[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	2313556520	BUIUQIGIXIYGGG-AWEZNQCLSA-N	478.442	0.989	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	90614512	HSDGDISMODBEAN-GVJBACRFSA-N	485.489	0.424	10	10	JCCE	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	575627670	MYPFOYDRLGWLCK-QUMCUXDJSA-N	496.310	0.519	10	10	JCCE	
CNS(=O)(=O)c1cc(NC(=O)C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)ccc1C	743432027	FHFHPBCYYJKHBE-UHFFFAOYSA-N	489.598	0.789	10	10	JCCE	
COc1cccc([C@@H]2N[C@](C(=O)O)([C@H](C)O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]32)c1O	253381520	FCFOQZXJHQQBIP-MRIGTAQLSA-N	471.422	0.963	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	742910345	GFJIWRALAUXSKL-GOSISDBHSA-N	477.587	0.099	10	10	JCCE	
CC1=CC(NC(=O)c2ccco2)=S=C1C(=O)N[C@@H](CS(=O)(=O)N(C)C)C(F)(F)F	1539838517	HAKFCMPCKSHTJG-NSHDSACASA-N	453.464	0.943	10	10	JCCE	
CN(C)c1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NC(N)=O)c2=O)cc1[N+](=O)[O-]	97995181	HCYUYIGVPXRFQI-DHPBVWMDSA-N	475.527	0.303	10	10	JCCE	
CO[C@H]1[C@H](OCCOCCOCCOCCN=[N+]=[N-])[C@@H](COC(C)=O)O[C@H](OC(C)=O)[C@@H]1OC	575449102	SZMFSKGJUCBAJX-OBKDMQGPSA-N	493.510	0.613	10	10	JCCE	
COCCNC(=O)COc1cn(CCCO)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870525859	PZUQFYTZHXFENW-UHFFFAOYSA-N	488.585	0.703	10	10	JCCE	
Cc1cc(O)c(C(c2ccc(O)c(O)c2)c2c(O)cc(C)n(CCO)c2=O)c(=O)n1CCO	16266980	MOYSUONTRPLRRR-UHFFFAOYSA-N	458.467	0.614	10	10	JCCE	
O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	257379628	AQRNEKDRSXYJIN-RADFVVHLSA-N	478.494	0.858	10	10	JCCE	
COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	238739406	JZBHUVGJBWDUSA-SSCXBUAASA-N	462.407	0.059	10	10	JCCE	
COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	4098555	UXCXDWDJBSJZOU-CKPDRDNLSA-N	462.407	0.792	10	10	JCCE	in-vitro
COc1ccc(N2CCN(C(=O)[C@@H]3CSCN3C(=O)CCCNS(C)(=O)=O)CC2)cc1	1861881191	BDFHWOMCENHBDT-SFHVURJKSA-N	470.617	0.575	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)N1CCc3ccccc3C1)=C(N)O2	1865731588	USABKZLMOZISIH-GOSISDBHSA-N	476.489	0.775	10	10	JCCE	
O=C1/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1	33723740	IODZMKOQLXJVKW-WZMONFQBSA-N	492.604	0.919	10	10	JCCE	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	255989013	MYPFOYDRLGWLCK-NKXUHPISSA-N	496.310	0.519	10	10	JCCE	in-vitro
C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1	1705902826	KEUFCAFFTSSTRC-LJQANCHMSA-N	488.614	0.955	10	10	JCCE	
Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)c(C(C)C)cc1O	31516781	FXEKONTUQLLWJB-JJYSZZJESA-N	480.466	0.984	10	10	JCCE	
CCCn1nc(C)c2c1OC(N)=C(C(=O)N1CCN(CCO)CC1)[C@H]2c1ccc(O)c(O)c1	1865029534	PMOXSRBFEHGSCQ-IBGZPJMESA-N	457.531	0.844	10	10	JCCE	
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccc(F)cc21	1565532294	QVUWLWPZWXSCBL-ULUCGAEXSA-N	455.442	0.846	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccccc1F)=C(N)O2	1865720543	UBEXCUCYPDALTI-INIZCTEOSA-N	468.441	0.645	10	10	JCCE	
CNC(=O)COc1cn(CCOCCO)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870568757	SFMGOZPVRYCYQR-UHFFFAOYSA-N	474.558	0.313	10	10	JCCE	
C[C@H](O)CNCCNc1ccc(NCCNC[C@H](C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O	5386712	JUYSBXZDJLEGDD-KBPBESRZSA-N	472.542	0.638	10	10	JCCE	
COc1ccc(N2CCN(c3ncnc4c3cc(C(=O)N(CCO)CCO)n4C)CC2)cc1	1873543713	AIFLFWHYPMHQTB-UHFFFAOYSA-N	454.531	0.730	10	10	JCCE	
Cc1cccn2c(=O)c(C=C3SC(=S)N(CC(=O)O)C3=O)c(N3CCN(CCO)CC3)nc12	2296724856	NJNYUNMJFLRDRF-UHFFFAOYSA-N	489.579	0.403	10	10	JCCE	
Cc1ccc(CCNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(O)c2)cc1	1865728051	OBPAMRZCWWOGQL-SFHVURJKSA-N	478.505	0.857	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	44960180	HSDGDISMODBEAN-KXNOKTICSA-N	485.489	0.424	10	10	JCCE	in-vitro
COc1cccc([C@@H]2N[C@](CO)(C(=O)O)[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]23)c1O	248376656	DELQDOXAYRDTDI-YDSTWLSQSA-N	454.435	0.869	10	10	JCCE	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCN(C)C)c3cccnc3)CC2)cc1	16913654	PDKPSLLHWREACM-JOCHJYFZSA-N	454.575	0.748	10	10	JCCE	
CCS(=O)(=O)c1ccc(O)c(N=c2nc(N3CCC(O)CC3)[nH]c(N3CCC(O)CC3)n2)c1	1871736987	PJNQWEABOVAPBU-UHFFFAOYSA-N	478.575	0.459	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(-n4nccn4)nc3)CC2)cc1	743431972	BDMIQKIJBDXCQZ-UHFFFAOYSA-N	450.503	0.548	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@@H](CCSC)NC(=O)CCCNS(C)(=O)=O)CC2)cc1	1861881311	FBWKJFOBKULACZ-LJQANCHMSA-N	486.660	0.911	10	10	JCCE	
C[C@@H]1CCCC[C@@H]1NC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865722229	MYJVUFPKZVKETA-PVXIVEMSSA-N	456.499	0.885	10	10	JCCE	
NC1=NC(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc32)S1	206386984	QQZHUJDYPFHQKR-NXVVXOECSA-N	457.493	0.619	10	10	JCCE	
CN1C(=O)N(C)C(=O)C2(Cc3cc(N/C=C4/C(=O)N=C(S)N(C)C4=O)ccc3N3CCC[C@H]32)C1=O	102581900	RLMRGGMFPSUTHZ-QBOMHBFWSA-N	496.549	0.829	10	10	JCCE	
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCN3CCOCC3)c3cccnc3)CC2)cc1	16953837	KPSNXEPGDCZSJM-DEOSSOPVSA-N	496.612	0.518	10	10	JCCE	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCNCC1	100035102	KXHTZIMCDWVMCL-HNSCLNPNSA-N	496.656	0.421	10	10	JCCE	
CN1CCN(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)CC1	2296132929	QGUHEKCABAOHER-UHFFFAOYSA-N	455.256	0.510	10	10	JCCE	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	1084434224	BUIUQIGIXIYGGG-XXYUJHKVSA-N	478.442	0.989	10	10	JCCE	
CCC[C@H](NC(=O)CCCNS(C)(=O)=O)C(=O)N1CCN(c2ccc(OC)cc2)CC1	1861881864	SETAQMUTIHPMNL-IBGZPJMESA-N	454.593	0.958	10	10	JCCE	
O=c1c(O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	34821788	CIPXOJHYPOCFSV-RWGANMMZSA-N	462.407	0.125	10	10	JCCE	in-vitro
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	503935391	HSDGDISMODBEAN-ITMMKXTMSA-N	485.489	0.424	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCCCN1CCCC1)=C(N)O2	1865720502	BNPYZZAJDLJLOW-KRWDZBQOSA-N	485.541	0.182	10	10	JCCE	
CCc1nn(C)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCCN1CCOCC1)=C(N)O2	1864018897	CSYNBTACIJAANQ-SFHVURJKSA-N	457.531	0.927	10	10	JCCE	
C[C@@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	1776009967	HSDGDISMODBEAN-RQZIHHIOSA-N	485.489	0.424	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2OCC[C@H](O)[C@@H]2O)C1)C(=O)c1ccccc1C3=O	616590281	XBYLQPACWZGNBA-AKHVLWSXSA-N	485.489	0.424	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C3CCN(c4ccc5nnnn5n4)CC3)CC2)cc1	742919637	BAZBWXFLLLPJDP-UHFFFAOYSA-N	465.562	0.683	10	10	JCCE	
COc1ccc(N2CCN(C(=O)Cc3nonc3OCC(=O)N(C)C[C@@H]3CCCO3)CC2)cc1	1872645192	XXSLLGPBOCXIKQ-IBGZPJMESA-N	473.530	0.986	10	10	JCCE	
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O	59772012	PTUBUBVQXWVBPI-IGXDEYBVSA-N	478.406	0.497	10	10	JCCE	biogenic
CC(=O)N1CCN(c2ccc(CNC(=O)Cc3ccc(S(=O)(=O)CCO)cc3)cc2)CC1	1632945324	NYCLWWZZCPCNGG-UHFFFAOYSA-N	459.568	0.980	10	10	JCCE	
CN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	2296260133	MTIYNVHMTDAMHK-INIZCTEOSA-N	465.466	0.340	10	10	JCCE	
Cc1ccc2nc(NCCO)c(/C=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(=O)n2c1	33723928	PAIUATKVGJCWKX-UGMNDJHYSA-N	480.593	0.795	10	10	JCCE	
Cn1c(=O)c2c(nc(NN/C=C3/C(=O)N(c4ccccc4Cl)C(=O)N=C3O)n2C)n(C)c1=O	102536452	GRWJUOSYCAZCOJ-CMDGGOBGSA-N	472.849	0.548	10	10	JCCE	
CN(Cc1ccccc1)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865737238	UDOGJRVMTZCLEX-QGZVFWFLSA-N	464.478	0.848	10	10	JCCE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O	575346415	KMIBSUUWQWSRQV-OITHOXRYSA-N	499.516	0.812	10	10	JCCE	
CC(=O)N1CCN(c2nc(=Nc3cc(Cl)ccc3O)nc(N3CCN(C(C)=O)CC3)[nH]2)CC1	1871732585	OCNNSMOIQCJPBK-UHFFFAOYSA-N	474.953	0.733	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(N)=O)cn3CCNC(C)=O)CC2)cc1	1870669480	AZDGEFXNMMBNRL-UHFFFAOYSA-N	457.531	0.179	10	10	JCCE	
NC(=O)C1CCN(c2nc(=Nc3cc(Cl)ccc3O)nc(N3CCC(C(N)=O)CC3)[nH]2)CC1	1871732273	AEWGTNIHZGICLY-UHFFFAOYSA-N	474.953	0.800	10	10	JCCE	
C[C@H](O)CNCCNc1ccc(NCCNC[C@@H](C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O	5386710	JUYSBXZDJLEGDD-OKILXGFUSA-N	472.542	0.638	10	10	JCCE	
CC(=O)c1cc(Cl)cc(CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1O	1192081353	WUDXINQSSLHSQA-HNNXBMFYSA-N	450.966	0.883	10	10	JCCE	
COc1cccc([C@@H]2N[C@](C(=O)O)([C@H](C)O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)c1O	253381519	FCFOQZXJHQQBIP-MPHVSXRFSA-N	471.422	0.963	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)cc2)CC1	1632945638	RAIXEEPLSJCKFZ-NRFANRHFSA-N	457.575	0.152	10	10	JCCE	
COCCNC(=O)COc1cn(C[C@H](C)O)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870526371	XGCJVJZDCPQZFJ-IBGZPJMESA-N	488.585	0.701	10	10	JCCE	
Nc1ccc(N2N=C(C(=O)O)[C@H](/N=N/c3ccccc3S(=O)(=O)O)C2=O)c(S(=O)(=O)O)c1	100350439	YXPDUETWSLXPAL-HVCBDAARSA-N	483.440	0.702	10	10	JCCE	
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O	504234530	QVUWLWPZWXSCBL-LONFEIEESA-N	455.442	0.846	10	10	JCCE	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	255989011	MYPFOYDRLGWLCK-DNFQIOANSA-N	496.310	0.519	10	10	JCCE	in-vitro
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1ccc(F)cc1)=C(N)O2	1865713718	GQKJWDGPZNRAJU-KRWDZBQOSA-N	482.468	0.688	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)CC2)cc1	257186014	YDXKVWIFFUWGRE-SFHVURJKSA-N	466.604	0.912	10	10	JCCE	
COCCNC(=O)COc1cn(CCO)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870527020	JXZICSDIUUSOOY-UHFFFAOYSA-N	474.558	0.313	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)cc2)CC1	1567591741	LMOAIVUNGYLWAB-UHFFFAOYSA-N	450.499	0.231	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)N3CCC[C@@H](CNS(C)(=O)=O)C3)CC2)cc1	742939126	ADNZXGZGZOBWJQ-SFHVURJKSA-N	453.609	0.788	10	10	JCCE	
CCn1c(=O)c2c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc(=O)n(CC)c2n(C)c1=O	35422341	LLWHHZXKJCORAO-UHFFFAOYSA-N	467.526	0.873	10	10	JCCE	
CC(=O)NCCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1ccc(O)c(O)c1	1864016066	ZLPPBKDERYKXMF-GFCCVEGCSA-N	455.393	0.797	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(C)c(-n4cnnn4)c3)CC2)cc1	743432040	FUXPNNALMWKLNT-UHFFFAOYSA-N	464.530	0.856	10	10	JCCE	
CCCc1nn(C)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCN1CCOCC1)=C(N)O2	1864009527	AAMVSLCZIOYTFU-SFHVURJKSA-N	457.531	0.927	10	10	JCCE	
Cc1nn(C)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(c3ncccn3)CC1)=C(N)O2	1865028209	RQKHXONIBYQVRN-SFHVURJKSA-N	463.498	0.973	10	10	JCCE	
COc1cccc([C@@H]2N[C@](CO)(C(=O)O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]32)c1O	247914157	LLLYVMIBLQXTEN-PTDBIEIZSA-N	457.395	0.575	10	10	JCCE	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	45495050	JZBHUVGJBWDUSA-WIXLDOGYSA-N	462.407	0.059	10	10	JCCE	in-vitro
COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(C)(=O)=O	20207748	AQSVQTMHKORACN-OCFSITRASA-N	458.499	0.655	10	10	JCCE	
COCCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	33935917	ZZRIJBDDUQUOOX-SAPNQHFASA-N	489.623	0.965	10	10	JCCE	
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1	34369770	ANKWFOHGBMGGAL-HCVDEJBSSA-N	456.408	0.052	10	10	JCCE	in-vitro
Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(=O)n2c1	33446959	JTZGKNAKUPDJOT-GDNBJRDFSA-N	489.579	0.403	10	10	JCCE	
O=C1/C(=C\c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1	39729237	SLHPFJNRJNZYMB-GJSJWPQCSA-N	466.566	0.487	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)C[C@H]3CCN(S(C)(=O)=O)C3)cc2)CC1	1622027075	YBSXPERRKDLPKR-SFHVURJKSA-N	458.606	0.056	10	10	JCCE	
C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2O)[C@H](O)[C@H](O)[C@@H]1O	257491366	NEUWGQOEDGCMSK-OXIQGKQZSA-N	464.379	0.194	10	10	JCCE	biogenic
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O	504124388	KMIBSUUWQWSRQV-MGTDRGDWSA-N	499.516	0.812	10	10	JCCE	biogenic
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@H](O)[C@H]1O	2333224381	AOWRAYJMTOYETH-JXDTVZCFSA-N	460.391	0.231	10	10	JCCE	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)O)C3=O)c(N3CCN(CCO)CC3)nc12	33162106	NJNYUNMJFLRDRF-RVDMUPIBSA-N	489.579	0.403	10	10	JCCE	
COC(=O)C1=C[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1	77320131	ANKWFOHGBMGGAL-FYNNLBNCSA-N	456.408	0.052	10	10	JCCE	in-vitro
COc1cc2oc(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)cc(=O)c2c(O)c1O	1775963853	GUKTWMRYNZFWKE-NUMAFQBZSA-N	462.407	0.059	10	10	JCCE	
CCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	34859781	MABVMEQPUCIMQU-LFGHMXSPSA-N	487.563	0.784	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NCCCO)cn3C[C@@H](C)O)CC2)cc1	1870356692	QPBYXRNTJMKZGX-LJQANCHMSA-N	488.585	0.437	10	10	JCCE	
CN(C)c1ccc([C@@H]2N[C@](CO)(C(=O)O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cc1	107509786	KPUPECFEEGLHNO-ORGXJRBJSA-N	454.439	0.927	10	10	JCCE	
COCCC(=O)Nc1nc(N2CCN(c3ccc(OC)cc3)CC2)nn1[C@@H]1CCS(=O)(=O)C1	1869970764	PQOIJZQRGSLQMD-QGZVFWFLSA-N	478.575	0.948	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)C(=O)N2	1874179802	QCQVNRYBBZVVFL-CQSZACIVSA-N	458.430	0.924	10	10	JCCE	
CN1CCN2c3ccc(N/C=C4\C(=O)N=C(S)N(C)C4=O)cc3C[C@]3(C(=O)N=C(O)N=C3O)[C@H]2C1	254749305	NDYVPNKEDWKTGQ-BMQCOBNYSA-N	497.537	0.340	10	10	JCCE	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCN3CCOCC3)c3cccnc3)CC2)cc1	16953839	KPSNXEPGDCZSJM-XMMPIXPASA-N	496.612	0.518	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3C)cc2)CC1	1466883018	VTAKQLPPDOPGDF-UHFFFAOYSA-N	452.515	0.174	10	10	JCCE	
C[C@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	1776009966	HSDGDISMODBEAN-JRGLCSJYSA-N	485.489	0.424	10	10	JCCE	
COCCN(CCOC)c1nc(=Nc2ccccc2O)nc(N(CCOC)CCOC)[nH]1	1871730202	LJUIVQFVRSBHFD-UHFFFAOYSA-N	450.540	0.941	10	10	JCCE	
CCN(CC)S(=O)(=O)N1CCN(C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)CC1	742947434	FLTOOBDBWSXLPL-UHFFFAOYSA-N	482.651	0.731	10	10	JCCE	
CC(=O)N(CCN)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1ccc(O)c(O)c1	1865033682	GIVZZMWIYJLDEC-GFCCVEGCSA-N	455.393	0.879	10	10	JCCE	
COc1ccc(N2CCN(C(=O)CNC(=O)CN3C(=O)c4cccc(OC)c4C3=O)CC2)cc1	1865846841	YWQXMJYFJYLRIO-UHFFFAOYSA-N	466.494	0.765	10	10	JCCE	
Cc1ccc(CCNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c(O)c2)cc1	1865728050	OBPAMRZCWWOGQL-GOSISDBHSA-N	478.505	0.857	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@@H]3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)CC2)cc1	1858384185	CTKVUZORACGFHV-LJQANCHMSA-N	478.615	0.864	10	10	JCCE	
Cn1c(=O)c2c(nc(NN/C=C3\C(=O)N=C(S)N(CCC4=CCCCC4)C3=O)n2C)n(C)c1=O	102491615	SOLRYAKLDRMTHA-ACCUITESSA-N	486.558	0.316	10	10	JCCE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O	575346414	KMIBSUUWQWSRQV-KCAATOQGSA-N	499.516	0.812	10	10	JCCE	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=C[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	2313556521	BUIUQIGIXIYGGG-CQSZACIVSA-N	478.442	0.989	10	10	JCCE	
Cc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O	31516777	HIQCPXXJKQKGEJ-OXUVVOBNSA-N	480.466	0.984	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)N(CCO)Cc1ccccc1)=C(N)O2	1865731931	BQBXMLFWBBLRET-SFHVURJKSA-N	494.504	0.211	10	10	JCCE	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	33934221	LIQZOSBZNMIYRY-FYQHACEVSA-N	487.563	0.702	10	10	JCCE	
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O	2296212936	RLMRGGMFPSUTHZ-MRXNPFEDSA-N	496.549	0.417	10	10	JCCE	
COc1ccc(C(=O)NC2=S=C(C(=O)NC[C@H]3CCC[C@H]3NS(C)(=O)=O)C=C2)cc1	1545776234	AHCYCPRGRGSCDL-GDBMZVCRSA-N	451.570	0.864	10	10	JCCE	
COC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@H](O)[C@H]1O	1078018261	AOWRAYJMTOYETH-JPVHLGFFSA-N	460.391	0.231	10	10	JCCE	
COc1ccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c(O)c2)cc1	1865713897	LBIMBVGVPJVDNU-QGZVFWFLSA-N	480.477	0.515	10	10	JCCE	
Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(C=C3SC(=S)N(CC(=O)O)C3=O)c(=O)n2c1	2296719454	VITFWTMYLRPAER-UHFFFAOYSA-N	487.563	0.990	10	10	JCCE	
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14959479	XENHPQQLDPAYIJ-VEYVCITQSA-O	465.387	0.088	10	10	JCCE	in-vitro
C[C@H]1C[C@@H](C)CN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(O)c2)C1	1865737292	USAKPFQNUFGIJN-OZVIIMIRSA-N	456.499	0.694	10	10	JCCE	
COCCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccc(C)cn3c2=O)SC1=S	2040498058	BAZHTIUQCNJLLY-UHFFFAOYSA-N	489.623	0.965	10	10	JCCE	
C[C@@H](O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	253382312	HSDGDISMODBEAN-GALHCJLUSA-N	485.489	0.424	10	10	JCCE	
CCN(CCc1ccncc1)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865729388	NMNIQXVUBWKBGA-GOSISDBHSA-N	493.520	0.676	10	10	JCCE	
O=C1C(=Cc2c(NCCO)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2297312778	SLHPFJNRJNZYMB-LLVKDONJSA-N	466.566	0.487	10	10	JCCE	
CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)Cc2ccccc2O)CC1	1541002468	DZAZBIHJYNPBCS-INIZCTEOSA-N	479.607	0.394	10	10	JCCE	
CC(=O)OC[C@H]1O[C@@H](OCCOCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2049382416	OFRJNIAQTXDUKV-UYTYNIKBSA-N	461.424	0.413	10	10	JCCE	
O=C(C[C@@H]1CCS(=O)(=O)C1)N[C@H](CO)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	1866585497	GBZKKBQVQDHIOH-SCLBCKFNSA-N	470.503	0.702	10	10	JCCE	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1C=C1SC(=S)N(C)C1=O	2040499216	VAAXHYZZEZTSJX-LBPRGKRZSA-N	473.536	0.393	10	10	JCCE	
COCCNC(=O)COc1cn(CCOC)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870520437	BEHABCCPLNVXLY-UHFFFAOYSA-N	488.585	0.967	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4s3)CC2)cc1	64950359	ZPSHCEYRMQTZJY-UHFFFAOYSA-N	457.556	0.859	10	10	JCCE	
CCOC(=O)C1=C(C)C(C(=O)OCCOC)=S=C1NC(=O)C(=O)Nc1ccc(C(=O)OC)cc1	1860748584	GZFUQSDPVBTDDE-UHFFFAOYSA-N	492.506	0.646	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)N1CCOc3ccccc31)=C(N)O2	1865734702	ORGHDPOKNZSWJX-QGZVFWFLSA-N	478.461	0.615	10	10	JCCE	
CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(N3CCOCC3)cc2)CC1	1540972762	MRIZJVUFIKLLMW-UHFFFAOYSA-N	455.563	0.970	10	10	JCCE	
COc1cc2oc(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)cc(=O)c2c(O)c1O	1775963852	GUKTWMRYNZFWKE-DVFPORMJSA-N	462.407	0.059	10	10	JCCE	
O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	257379627	AQRNEKDRSXYJIN-FYICKDKOSA-N	478.494	0.858	10	10	JCCE	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	575627669	MYPFOYDRLGWLCK-DIDAFVSYSA-N	496.310	0.519	10	10	JCCE	
CO[C@@H]1[C@@H](OC)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OCCOCCOCCOCCN=[N+]=[N-]	575449103	SZMFSKGJUCBAJX-OUUBHVDSSA-N	493.510	0.613	10	10	JCCE	
Cc1c(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	33811849	CBEFMVHOCKKEBR-WPBJZHHJSA-N	494.620	0.790	10	10	JCCE	
COc1c(O)cc2c(c1O)[C@H]1O[C@@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]1OC2=O	95486358	ZQJYPCVQUIIBBS-SKBWHVACSA-N	490.417	0.475	10	10	JCCE	biogenic,in-vitro
C[C@@H]1C[C@@H](C)CN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(O)c2)C1	1865737290	USAKPFQNUFGIJN-HSMVNMDESA-N	456.499	0.694	10	10	JCCE	
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	255962629	ANKWFOHGBMGGAL-JVNPIMRCSA-N	456.408	0.052	10	10	JCCE	
O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	14860104	AQRNEKDRSXYJIN-KBNSAFIFSA-N	478.494	0.858	10	10	JCCE	biogenic
COc1cccc([C@@H]2N[C@](CCCNC(N)=O)(C(=O)O)[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]23)c1O	1088616006	GDZBCMAUIXIGEW-SGRMJCNGSA-N	462.503	0.717	10	10	JCCE	
COc1ccc(CCNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c(O)c2)cc1	1865714577	QGGMBOILGBYDHV-GOSISDBHSA-N	494.504	0.557	10	10	JCCE	
CCNC(=O)COc1cn(CCOCCO)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O	1870533790	XDFYWXJRZHATMD-UHFFFAOYSA-N	488.585	0.703	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@H]3CSCN3C(=O)CCCNS(C)(=O)=O)CC2)cc1	1861881190	BDFHWOMCENHBDT-GOSISDBHSA-N	470.617	0.575	10	10	JCCE	
CCN(CC)CCNC(=O)COc1nonc1C(=O)N1CCN(c2ccc(OC)cc2)CC1	1872686562	QPTNVHHSYHYFCD-UHFFFAOYSA-N	460.535	0.877	10	10	JCCE	
CN1C(=O)C(=CNCC2CCN(CC(=O)NC3Cc4ccccc4C3)CC2)C(=O)N(C)C1=O	21344448	NCFKOMMMXDRFAC-UHFFFAOYSA-N	453.543	0.506	10	10	JCCE	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	1073439597	ZVISHGGRQSHCBS-POBQCJDNSA-N	487.505	0.789	10	10	JCCE	
COc1ccc(N2CCN(C(=O)Cc3nonc3OCC(=O)NC[C@@H]3CCCO3)CC2)cc1	1872644905	UMJJSPPADQKYPG-SFHVURJKSA-N	459.503	0.644	10	10	JCCE	
CNC(=O)c1ccc(OC)c(NC(=O)C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)c1	743431954	ANAHOSPAMDHTCZ-UHFFFAOYSA-N	469.542	0.940	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)CC2)cc1	257186011	YDXKVWIFFUWGRE-GOSISDBHSA-N	466.604	0.912	10	10	JCCE	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)CC3)CC2)cc1	4794127	DSHGGILAOOTBGD-UHFFFAOYSA-N	491.570	0.130	10	10	JCCE	
C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O	238781169	NEUWGQOEDGCMSK-BAAIKWAYSA-N	464.379	0.194	10	10	JCCE	biogenic
O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	257379626	AQRNEKDRSXYJIN-AGIBEUSCSA-N	478.494	0.858	10	10	JCCE	
Cc1ccc(N=c2nc(N3CCC(C(N)=O)CC3)[nH]c(N3CCC(C(N)=O)CC3)n2)c(O)c1	1871732101	SIUZEORCHQBAFO-UHFFFAOYSA-N	454.535	0.455	10	10	JCCE	
Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3/SC(=S)N(CC(=O)O)C3=O)c(=O)n2c1	3667880	VITFWTMYLRPAER-RIYZIHGNSA-N	487.563	0.990	10	10	JCCE	
Cc1ccc2nc(NCCO)c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(=O)n2c1	2314414078	PAIUATKVGJCWKX-GFCCVEGCSA-N	480.593	0.795	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(-n4cnnn4)c(C)c3)CC2)cc1	743431986	BYJBTPDPAQTBOP-UHFFFAOYSA-N	464.530	0.856	10	10	JCCE	
Nc1ccc(N2N=C(C(=O)O)[C@@H](/N=N/c3ccccc3S(=O)(=O)O)C2=O)c(S(=O)(=O)O)c1	100350447	YXPDUETWSLXPAL-NIVDNSEKSA-N	483.440	0.702	10	10	JCCE	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(NCCO)nc12	33723926	ISSVIKREGCXMDV-CJAAZZPWSA-N	480.593	0.795	10	10	JCCE	
CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	2296280436	MGXUGRXBOGYBNK-KRWDZBQOSA-N	494.508	0.642	10	10	JCCE	
Cc1ccccc1N1C(=O)/C(=C/NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(O)=NC1=S	38181995	FBTHGRKYCPQOEI-PKNBQFBNSA-N	468.499	0.368	10	10	JCCE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@@H]1CO[C@H](C)[C@H](O)[C@@H]1N	504225975	XJBOSXHDHNLGHI-VOPOADJPSA-N	485.489	0.722	10	10	JCCE	
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)N=C(S)N(C)C4=O)ccc3N3CCC[C@H]32)C1=O	102567324	FYEIXADCHWCRDC-DKGMDFAASA-N	481.534	0.916	10	10	JCCE	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	229186516	XYUCPRJLSIVIBR-SJWLEHQBSA-N	487.563	0.702	10	10	JCCE	
COc1cccc([C@@H]2N[C@](CCCNC(N)=O)(C(=O)O)[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]23)c1O	1088616007	GDZBCMAUIXIGEW-TVYYEHBDSA-N	462.503	0.717	10	10	JCCE	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(C)C1=O	2296262935	XYUCPRJLSIVIBR-CYBMUJFWSA-N	487.563	0.702	10	10	JCCE	
O=C(O)CCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	34902954	RSMNZHZRTXTNLV-FYWRMAATSA-N	489.579	0.485	10	10	JCCE	
Cc1nn(C)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)=C(N)O2	1864008626	OTOQBQZRSIUKBV-IBGZPJMESA-N	499.549	0.841	10	10	JCCE	
O=C1C(=Cc2c(NCCO)nc3ccccn3c2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1	2297312779	SLHPFJNRJNZYMB-NSHDSACASA-N	466.566	0.487	10	10	JCCE	
C[C@H]1O[C@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	12153146	ZROGCCBNZBKLEL-YHLISFDRSA-N	450.396	0.038	10	10	JCCE	
COc1ccc(N2CCN(C(=O)c3nn(-c4ccc(OC)cc4)c(=O)n(C)c3=O)CC2)cc1	35446271	WELNZFZCKCMJOJ-UHFFFAOYSA-N	451.483	0.911	10	10	JCCE	
C[C@H](N/C=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)N=C1O)C(=O)N[C@@H](CC(N)=O)C(=O)O	103119280	NKZUYPXFECRHNI-FCKPEDISSA-N	451.823	0.070	10	10	JCCE	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	1073439598	ZVISHGGRQSHCBS-XGIYLZAOSA-N	487.505	0.789	10	10	JCCE	
CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/CCC/N=[N+](\[O-])C2([N+](=O)[O-])COC(C)(C)OC2)CO1	22636938	UISYXQZWDIODCC-YGGBKCGDSA-N	450.405	0.813	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1cccs1)=C(N)O2	1865724737	WUMHJFGIYQYHPB-OAHLLOKOSA-N	470.507	0.610	10	10	JCCE	
CC(=O)O[C@H]1[C@@H](O)c2c3c(n(C#N)c2[C@@H](OC(C)=O)[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O	1933246583	BMXFEOSAVZSEOZ-LNRXMEIDSA-N	454.391	0.632	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccccc1)=C(N)O2	1865715796	JWOZRKVSPSKAMA-INIZCTEOSA-N	450.451	0.506	10	10	JCCE	
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	583925491	RBPMQVAFMMIARP-MSOLQXFVSA-N	483.568	0.979	10	10	JCCE	
[N-]=[N+]=NCCOCCN(CCOCCN=[N+]=[N-])C(=O)CCOCCOCCN1C(=O)C=CC1=O	2049382451	QXEWPOSBIYSZPH-UHFFFAOYSA-N	482.498	0.817	10	10	JCCE	
CC(=O)NCCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1ccc(O)c(O)c1	1864009455	HSYVSCFMKOFTTG-LJQANCHMSA-N	464.482	0.934	10	10	JCCE	
O=C(C=Cc1ccc(O)c(O)c1)OC[C@H]1O[C@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	1903867228	LFKQVVDFNHDYNK-GMISPTPDSA-N	478.450	0.132	10	10	JCCE	
O=C(CC[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	257618239	XBAOUURGPFGYBL-NMQDCJKTSA-N	478.450	0.436	10	10	JCCE	
Cc1ccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(O)c2)cc1	1865716810	JGGHWYNNBRWYBF-KRWDZBQOSA-N	464.478	0.815	10	10	JCCE	
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O	583925494	RBPMQVAFMMIARP-ZWKOTPCHSA-N	483.568	0.979	10	10	JCCE	
CN(C)C(=O)c1ccc(N=Nc2ccc(C(=O)N(C)C)c(S(N)(=O)=O)c2)cc1S(N)(=O)=O	2295362196	LFKFNXDDSMRTFX-UHFFFAOYSA-N	482.544	0.800	10	10	JCCE	
O=C1/C(=C\c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	39729235	SLHPFJNRJNZYMB-VSXLWIIGSA-N	466.566	0.487	10	10	JCCE	
CN(C)c1ccc([C@@H]2N[C@](CO)(C(=O)O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]32)cc1	102438814	KPUPECFEEGLHNO-SUWCGCSTSA-N	454.439	0.927	10	10	JCCE	
CCS(=O)(=O)c1ccc(O)c(N=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1	1871737224	XWSPVLLFOHLBOP-UHFFFAOYSA-N	450.521	0.210	10	10	JCCE	
COc1ccc(N2CCN(c3nc(=NCCO)[nH]c(=Nc4ccc5c(c4)OCO5)[nH]3)CC2)cc1	1871537521	OLVYHCCXICABTC-UHFFFAOYSA-N	465.514	0.927	10	10	JCCE	
COc1cc(/C=C/C(=O)O[C@@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc(OC)c1O	2069568614	OGOVVRHSMHRFIK-YCUVPZCXSA-N	478.406	0.889	10	10	JCCE	
O=C1C(=Cc2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2314413820	IODZMKOQLXJVKW-CYBMUJFWSA-N	492.604	0.919	10	10	JCCE	
O=C(O)C1=C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	14779002	GASRJYBPBZZTBO-DAYGRLMNSA-N	478.362	0.447	10	10	JCCE	biogenic
CC(=O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	575346852	VJZITPJGSQKZMX-WYCCFAOISA-N	483.473	0.632	10	10	JCCE	
O=C(CC[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	33505614	XBAOUURGPFGYBL-CARAORCDSA-N	478.450	0.436	10	10	JCCE	biogenic,in-vitro
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCc1cccs1)=C(N)O2	1865716729	HZNWAANLWLHTOZ-CQSZACIVSA-N	456.480	0.568	10	10	JCCE	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCNCC1	958317613	KXHTZIMCDWVMCL-VXKWHMMOSA-N	496.656	0.421	10	10	JCCE	
Cc1ccc2nc(N3CCN(CCO)CC3)c(C=C3SC(=S)N(CC(=O)O)C3=O)c(=O)n2c1	2314400166	JTZGKNAKUPDJOT-UHFFFAOYSA-N	489.579	0.403	10	10	JCCE	
Cn1c(=O)c2c(nc(NN/C=C3/C(=O)N(c4ccccc4F)C(=O)N=C3O)n2C)n(C)c1=O	102490373	SIZUBTLVYXCKOB-CMDGGOBGSA-N	456.394	0.034	10	10	JCCE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O	575346413	KMIBSUUWQWSRQV-JRYBRWPQSA-N	499.516	0.812	10	10	JCCE	
CCS(=O)(=O)c1ccc(O)c(N=c2nc(N3CCN(C)CC3)[nH]c(N3CCN(C)CC3)n2)c1	1871737233	YHLHQTSKQBBHRU-UHFFFAOYSA-N	476.607	0.040	10	10	JCCE	
CCN(CC)CCNC(=O)COc1nonc1CC(=O)N1CCN(c2ccc(OC)cc2)CC1	1872644076	BGTPPOQYYHLDBS-UHFFFAOYSA-N	474.562	0.806	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccc3c(c1)OCO3)=C(N)O2	1865726160	JMGDVNVJXYGHOY-KRWDZBQOSA-N	494.460	0.235	10	10	JCCE	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1ccccc1)=C(N)O2	1865713769	HXDPEBPAFOKPTB-QGZVFWFLSA-N	464.478	0.549	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccc(S(N)(=O)=O)cc3)cc2)CC1	1654959338	YYORLVCJFRMRFQ-UHFFFAOYSA-N	452.558	0.481	10	10	JCCE	
CCn1c(N2CCC(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)CC2)cc(=O)n(C)c1=O	33124483	IZFQYCSYZGLCNU-UHFFFAOYSA-N	498.628	0.730	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)NCCCn3nc4n(c3=O)CCCC4)CC2)cc1	742939448	FSWRYLDZUIKZHS-UHFFFAOYSA-N	457.579	0.901	10	10	JCCE	
Cc1c(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	33811976	UGLXLRMQWVHFTG-GDNBJRDFSA-N	461.569	0.993	10	10	JCCE	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	21982917	VJZITPJGSQKZMX-KSLPKYGOSA-N	483.473	0.632	10	10	JCCE	
COc1cc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(C)(=O)=O	96459767	XDBIUVSBUSFYEM-OCFSITRASA-N	458.499	0.655	10	10	JCCE	
CC(=O)N1CCN(C(=O)CCNC(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)CC1	1679492767	SHSSFBRXHQMXLP-UHFFFAOYSA-N	458.563	0.268	10	10	JCCE	
CC1=CC(NC(=O)c2ccco2)=S=C1C(=O)N[C@H](CS(=O)(=O)N(C)C)C(F)(F)F	1539838516	HAKFCMPCKSHTJG-LLVKDONJSA-N	453.464	0.943	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	742910355	GFJIWRALAUXSKL-SFHVURJKSA-N	477.587	0.099	10	10	JCCE	
COCC(=O)Nc1nc(N2CCN(c3ccc(OC)cc3)CC2)nn1[C@@H]1CCS(=O)(=O)C1	1869970455	JPSUCCJFKLZATB-MRXNPFEDSA-N	464.548	0.558	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCCCO)cn3CCOCCO)CC2)cc1	1870359711	GMTYRTKLRCVHHD-UHFFFAOYSA-N	461.559	0.949	10	10	JCCE	
CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	2040498534	MABVMEQPUCIMQU-CYBMUJFWSA-N	487.563	0.784	10	10	JCCE	
Cc1cccn2c(=O)c(C=C3SC(=S)N(CC(=O)O)C3=O)c(N3CCC(C(N)=O)CC3)nc12	2296720908	UNQXGQBFTYJYSP-UHFFFAOYSA-N	487.563	0.990	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)c3nn(-c4ccc(F)cc4)c(=O)n(C)c3=O)CC2)cc1	64966983	HGEODCWVWLQANA-UHFFFAOYSA-N	482.516	0.631	10	10	JCCE	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1C=C1SC(=S)N(C)C1=O	2053496652	FZAAGYLXCQFSOX-CYBMUJFWSA-N	487.563	0.784	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)N3CCC(N(C)S(C)(=O)=O)CC3)CC2)cc1	725863500	BNAFMGJVALIBTB-UHFFFAOYSA-N	453.609	0.883	10	10	JCCE	
O=C(/C=C/c1ccccc1)OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	1076447978	REBRERQNUHGTMS-XFISNQAJSA-N	462.407	0.024	10	10	JCCE	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	229075597	LIQZOSBZNMIYRY-OZYJXZHSSA-N	487.563	0.702	10	10	JCCE	
C[C@H](O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	253382311	HSDGDISMODBEAN-FFFJGOBISA-N	485.489	0.424	10	10	JCCE	
O=C(O)CN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	33446955	BDAGKESWYOMOGO-SDNWHVSQSA-N	475.552	0.095	10	10	JCCE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O	504124378	KMIBSUUWQWSRQV-KPUXNGPPSA-N	499.516	0.812	10	10	JCCE	biogenic
O=C1C(=Cc2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1	2314413821	IODZMKOQLXJVKW-ZDUSSCGKSA-N	492.604	0.919	10	10	JCCE	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	34688275	VAAXHYZZEZTSJX-OQZOHAQUSA-N	473.536	0.393	10	10	JCCE	
CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)CC1	1690869436	HEFIGIRKXXKYSL-LJQANCHMSA-N	476.603	0.686	10	10	JCCE	
COc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	257460335	JZBHUVGJBWDUSA-GSNCRSPSSA-N	462.407	0.059	10	10	JCCE	
Cc1nn(C)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccc(S(N)(=O)=O)cc1)=C(N)O2	1864008598	NQAAPIDKZYXTEP-GOSISDBHSA-N	485.522	0.798	10	10	JCCE	
CC(=O)NCCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@@H]1c1ccc(O)c(O)c1	1864016067	ZLPPBKDERYKXMF-LBPRGKRZSA-N	455.393	0.797	10	10	JCCE	
CC(=O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	605699040	VJZITPJGSQKZMX-SMZJJJPCSA-N	483.473	0.632	10	10	JCCE	in-vitro
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCc1ccc(F)cc1)=C(N)O2	1865717800	CJQIJURFUYMFFC-INIZCTEOSA-N	468.441	0.645	10	10	JCCE	
Cc1ccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c(O)c2)cc1	1865716811	JGGHWYNNBRWYBF-QGZVFWFLSA-N	464.478	0.815	10	10	JCCE	
COc1ccc(N2CCN(C(=O)[C@H]3CCN(S(=O)(=O)c4nnc(NC(C)=O)s4)C3)CC2)cc1	1858425110	XKESHZZUOJMZAY-HNNXBMFYSA-N	494.599	0.865	10	10	JCCE	
CCCc1nn(C)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)N1CCN(CCO)CC1)=C(N)O2	1865029200	IHRZMEBMBLTDRC-GOSISDBHSA-N	457.531	0.615	10	10	JCCE	
CN(C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1)C1CCCCC1	1865736073	ICHOJSBWUGQYQA-INIZCTEOSA-N	456.499	0.981	10	10	JCCE	
CC(=O)Nc1nnc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)s1	1858074528	KOLBQVJBVNARTB-MRXNPFEDSA-N	454.578	0.914	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)CC(N)=O)cc3)cc2)CC1	1138229123	VMVHNOATVLHJJT-UHFFFAOYSA-N	458.540	0.544	10	10	JCCE	
O=C(C[C@@H]1CCS(=O)(=O)C1)N[C@@H](CO)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	1866585498	GBZKKBQVQDHIOH-UGSOOPFHSA-N	470.503	0.702	10	10	JCCE	
CC(=O)N1CCN(c2nc(=Nc3cc(C)ccc3O)nc(N3CCN(C(C)=O)CC3)[nH]2)CC1	1871731844	KNBDOFIWADCOHU-UHFFFAOYSA-N	454.535	0.388	10	10	JCCE	
CCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S	2296203799	SSHZGLYTPFHBTA-QGZVFWFLSA-N	495.561	0.895	10	10	JCCE	
O=C1CC[C@@H](N2C(=O)c3cccc(OC(=O)CCN4C(=O)CSC4=S)c3C2=O)C(=O)N1	1865774383	FLPJEVINVXSOQP-SNVBAGLBSA-N	461.477	0.244	10	10	JCCE	
Cc1cccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c(O)c2)c1	1865723631	BMNIMPPSQCHJNP-QGZVFWFLSA-N	464.478	0.815	10	10	JCCE	
CC(=O)c1cc(Cl)cc(CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1O	1192081354	WUDXINQSSLHSQA-OAHLLOKOSA-N	450.966	0.883	10	10	JCCE	
CC(=O)N1CCN(CCn2c(CN3CCCC3=O)nnc2N(C)Cc2ccccc2O)CC1	1359401845	GDAKWYGNFIALNG-UHFFFAOYSA-N	455.563	0.907	10	10	JCCE	
CN(C)c1ccc(CNC(=O)CCC(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3C)C2)cc1	64565574	FXEHMSMNZFSYMD-UHFFFAOYSA-N	482.585	0.940	10	10	JCCE	
O=C1c2c(O)cc(Cl)c(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21	504276108	DOCFWCVWXXFXLU-UHFFFAOYSA-N	478.933	0.514	10	10	JCCE	in-vitro
COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c(c4c5c(c6c(c41)N2[C@H]1C=CC=CC=61)C(=O)NC5)CC=CC=3	1775963147	ZASBMEAOLCXZKX-POCXQHMRSA-N	469.497	0.580	10	10	JCCE	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3cccc(-n4cnnn4)c3)CC2)cc1	743431998	CUQISBFMXXPLJQ-UHFFFAOYSA-N	450.503	0.548	10	10	JCCE	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(N)=O)cn3CCCN(C)C)CC2)cc1	1870667926	NGHKKZLYBXJCRG-UHFFFAOYSA-N	457.575	0.995	10	10	JCCE	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCNCC3)cc1CNCC2=O	958317606	IXSPBTMMZDNZKP-SFTDATJTSA-N	485.629	0.752	10	10	JCCE	
C[C@@H](O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	35636348	HSDGDISMODBEAN-VEVHRTGASA-N	485.489	0.424	10	10	JCCE	in-vitro
CC(C)OCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1	1865719418	YCSTYRAHMPEOAJ-HNNXBMFYSA-N	460.487	0.121	10	10	JCCE	
COc1ccc(N2CCN(c3ncc(C(=O)NCCN4CCOCC4)c(OC)n3)CC2)cc1	37522855	XZLYIQHOXKAHFJ-UHFFFAOYSA-N	456.547	0.882	10	10	JCCE	
COc1cc(N2C(=O)/C(=C\NCCN3CCOCC3)C(=O)N=C2S)cc(OC)c1OC	102551369	MZHYTQNQHMXIQQ-OWBHPGMISA-N	450.517	0.677	10	10	JCCE	
COc1cccc([C@@H]2N[C@](C(=O)O)([C@H](C)O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)c1O	253381521	FCFOQZXJHQQBIP-UQUCVWHESA-N	471.422	0.963	10	10	JCCE	
Cn1nc(C(F)(F)F)c2c1OC(N)=C(C(=O)N1CCN(CCO)CC1)[C@H]2c1ccc(O)c(O)c1	1865033790	IDCWATKTRAFOSN-AWEZNQCLSA-N	483.447	0.681	10	10	JCCE	
COc1ccc(N2CCN(c3nc(=NCCO)[nH]c(=Nc4ccc5c(c4)OCCO5)[nH]3)CC2)cc1	1871713136	KNOVJTKGDFKMTD-UHFFFAOYSA-N	479.541	0.970	10	10	JCCE	
O=C(C[C@H]1CCS(=O)(=O)C1)N[C@H](CO)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	1866585496	GBZKKBQVQDHIOH-FZKQIMNGSA-N	470.503	0.702	10	10	JCCE	
NC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc32)S1	54201893	QQZHUJDYPFHQKR-FOCLMDBBSA-N	457.493	0.619	10	10	JCCE	
COCCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3ccc(C)cn3c2=O)SC1=S	33898197	BAZHTIUQCNJLLY-GHRIWEEISA-N	489.623	0.965	10	10	JCCE	
OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14959476	XENHPQQLDPAYIJ-KTHBTQLJSA-O	465.387	0.088	10	10	JCCE	in-vitro
CCN1C(=O)/C(=C\c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)SC1=S	1614471227	VCOHZAWDBJQCFE-XQHDFSTDSA-N	457.526	0.095	10	10	JCCE	
CC(=O)N1CCN(C(=O)CCNC(=O)NCc2cc(F)c(N3CCOCC3)c(F)c2)CC1	1679492441	OIUBVZLYZVYRHQ-UHFFFAOYSA-N	453.490	0.681	10	10	JCCE	
Cn1nc(C(F)(F)F)c2c1OC(N)=C(C(=O)NCCCNC=O)[C@@H]2c1ccc(O)c(O)c1	1864016032	YXUMQOBBQVGZKD-GFCCVEGCSA-N	455.393	0.797	10	10	JCCE	
COCCN1C(=O)/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	33437461	RSQLAEAEVKRXMF-WYMLVPIESA-N	450.542	0.963	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3cccc(S(N)(=O)=O)c3)cc2)CC1	1189191871	HFRHTYUCGSWFQE-UHFFFAOYSA-N	452.558	0.481	10	10	JCCE	
Cn1c(=O)c2c(nc(NN/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=O)N=C3O)n2C)n(C)c1=O	102526504	PQTDPBWCHNYHSX-DHZHZOJOSA-N	472.849	0.548	10	10	JCCE	
Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(O)c(O)c1)C(C(=O)NCCCNC=O)=C(N)O2	1864009227	CKGWITQHWPPJNM-LJQANCHMSA-N	464.482	0.934	10	10	JCCE	
CC(C)OCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1	1865719419	YCSTYRAHMPEOAJ-OAHLLOKOSA-N	460.487	0.121	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1	1138228502	BSWUPIQFEIQLIB-UHFFFAOYSA-N	456.524	0.816	10	10	JCCE	
[N-]=[N+]=NCCOCCOCCOCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325739786	XCTYSAYYSHMVLG-OAHLLOKOSA-N	475.458	0.827	10	10	JCCE	
CC(=O)N1CCN(c2ccc(CNC(=O)c3nc(S(N)(=O)=O)c4ccccn34)cc2)CC1	1556199640	QMCGAACGCZRDOW-UHFFFAOYSA-N	456.528	0.580	10	10	JCCE