smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCC(/C=C1\Sc2ccc3sccc3c2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551966	JCDSJRWGJPRQMJ-UHFFFAOYSA-O	723.987	7.430	10	50	KKCA	
CC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2)cc1	150491100	UMNIBIBUKUEGOJ-UHFFFAOYSA-N	758.739	8.595	10	50	KKCA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)c1	680208	CKIBJDIKDWCVEN-NEEKEDPPSA-N	577.430	6.496	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)SC2=S)cc1	2369526	PHKZHOUGHAFIHN-QQXSKIMKSA-N	543.670	5.967	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	2914768	WWYQIDRTRCVVHQ-YWEMJKAQSA-N	587.745	6.181	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S	13799181	WICSQQWBWCIPBO-LYEHZDMLSA-N	521.708	5.768	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1Cc1ccccc1	100838536	TUXKYDLLFQASGD-FSGOGVSDSA-N	577.706	7.659	10	50	KKCA	
CCOc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc(Br)c1OCc1ccc(I)cc1	150387889	DLRZPDSPLQECFL-XKZIYDEJSA-N	669.404	6.987	10	50	KKCA	
CCOc1ccc([C@@H]2C3(O[C@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	1218481	NAXLMQXYXIDFAB-QVWWMRLHSA-N	563.005	6.477	10	50	KKCA	
C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)S2)C1	100839858	JLIUSQZHWCALQI-PMRZJRRASA-N	569.130	7.474	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N(C)Cc3ccccc3)nc12	1835731	HCDLMZMCURSOES-MOHJPFBDSA-N	526.687	5.083	10	50	KKCA	
O=C(Nc1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1	4683091	XKNUVBQTZXGYHL-NFSGFYSESA-N	712.722	8.372	10	50	KKCA	
O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3)cc1C2=O)c1ccc(Cl)cc1	43190987	IVMMANMPWOTTAJ-UHFFFAOYSA-N	515.352	6.273	10	50	KKCA	
Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2ccccc21	100893156	QLPIUQGTQFAVIH-DQSJHHFOSA-N	593.771	6.147	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	150389241	XSLCSKLNGHYMGX-SSDVNMTOSA-N	670.909	7.375	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	230201506	WJOSOHSIRFIVRB-NHKHRBQYSA-N	531.633	6.463	10	50	KKCA	
Cc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1	2390538	UNTCYXLRWOJZST-HAHDFKILSA-N	512.660	5.325	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)SC2=S)cc1OC	2587480	LSQAOWHPONQSNK-ONUIUJJFSA-N	545.661	6.140	10	50	KKCA	
O=C(COc1cc(OCC(=O)OCc2ccccc2)c2c(-c3ccccc3)cc(=O)oc2c1)OCc1ccccc1	100721188	RATLOBQLFUBNIG-UHFFFAOYSA-N	550.563	5.704	10	50	KKCA	
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2708647	NMYHRARGXKADBI-ONUIUJJFSA-N	546.117	7.383	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1	100727452	BAPQQOQUFUHILI-NFBKMPQASA-N	530.216	6.168	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(I)c1OCCOc1cc(C)ccc1C(C)C	150442214	YCHRHKPSKCGHAF-ONUIUJJFSA-N	645.584	7.595	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1C	33352610	WSLSJGYZWDMVHD-PCLIKHOPSA-N	515.660	6.631	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100533566	UOHRREZLYBMQIL-HVDVVURSSA-N	632.182	5.495	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	101129511	KUGIZJRRYRVQHN-JWGRYVKWSA-N	554.579	7.719	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1C	102303257	GCKWEQVNSQDDRC-FXLXZQHNSA-N	548.927	7.060	10	50	KKCA	
O=C(c1ccccc1)c1cc(Br)ccc1Nc1nc2ccc(Br)cc2c(-c2ccccc2)c1Cl	2811573	KMBGNERFACEAAG-UHFFFAOYSA-N	592.718	9.055	10	50	KKCA	
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C(O)=NC2=S)cc1	2873546	OFHWVZMLWAPKIE-GZTJUZNOSA-N	528.340	5.298	10	50	KKCA	
O=C1c2ccccc2C(=O)C1(c1ccc(Br)cc1)C1(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	4551949	VZSNYHVNPYSVPX-UHFFFAOYSA-N	600.262	6.546	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	100871487	ZNQDEYCLFCJNAG-QLYXXIJNSA-N	547.746	7.336	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@H](C)[C@H]3CC[C@H]4[C@H]5[C@H](CC[C@@]43C)[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@H]5O)CC2)cc1	1857525639	RVTSKFQLHPMWKP-KOFJDPARSA-N	566.827	5.751	10	50	KKCA	
COc1cc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)c(OC)cc1Cl	1197856	NDWNLZAHOHUNKC-WOJGMQOQSA-N	522.941	5.452	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(C)C	100872742	JSJMSENEQRCEHL-NMKJEIPESA-N	533.719	6.263	10	50	KKCA	
Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C)n(CCN3CCOCC3)c12	1501061112	OYLNBKAUYSJSCW-UHFFFAOYSA-N	820.073	6.663	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	2070350	VLQHULCBUKNYEK-STZFKDTASA-N	518.576	5.058	10	50	KKCA	
CCOC(=O)[C@@H](C(C)=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(C)cc1	6266919	YFFGETRTCCAJLJ-NDEPHWFRSA-N	594.711	5.294	10	50	KKCA	
Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1	36415342	SAJIFZPINIDYBV-UHFFFAOYSA-N	530.676	5.685	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229903364	FADNXZFPFKRRCL-OJDZSJEKSA-N	560.049	7.055	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)C6CCN(c7ncnc8sc(C)c(C)c78)CC6)CC5)no4)nn3)c2)n1	2325846531	JCMXMQHAZLQFLB-UHFFFAOYSA-N	733.903	6.100	10	50	KKCA	
Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O	4261864	ZATHVTMEPLUQKK-UHFFFAOYSA-N	634.732	6.293	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C)cc2OC)cc1	150401561	IAVFJVGSVUSWKA-QRVIBDJDSA-N	636.455	5.156	10	50	KKCA	
COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1O	150661211	PMVROBSJLDBHDK-ATXIYDNESA-N	714.734	8.413	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	230088307	YGWCMORZQVQFHY-YPKYBTACSA-N	620.499	6.783	10	50	KKCA	
CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc(OC)cc2N1CC	1803680	KXCGSQMCYUGTHP-UHFFFAOYSA-O	567.778	6.896	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	101129463	JIIQTZQTXIECIY-BUVRLJJBSA-N	602.650	5.026	10	50	KKCA	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccccc3Cl)C2=O)SC1=S)Nc1ccccc1Cl	150386924	OQLMNRZMTCFGQM-FMQUCBEESA-N	625.606	5.283	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	150438721	CYLLFPDPWWZNOQ-NTEUORMPSA-N	626.734	5.908	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl	2918994	YAQCVEUNMIYQMZ-RISWYLRJSA-N	566.510	5.513	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838053	GJWBIXPQIGWDPX-USHMODERSA-N	574.171	8.163	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229943117	VBXPNNKFEVZBLA-WIHCDAFUSA-N	599.639	5.945	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1	2364699	GBQFUXKNDRBCLK-MKRQMZSSSA-N	539.726	7.537	10	50	KKCA	
Cc1c(OCC(C)C)cccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	2533085	XMEHFZJJNVTJBL-QRQIAZFYSA-N	539.726	7.284	10	50	KKCA	
CCOC(=O)c1c(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)sc2c1CCCC2	11852876	LJGNDZUOJSIQTG-GHRIWEEISA-N	520.723	5.485	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S	25581347	YETHYHBJFDIKFA-XQNSMLJCSA-N	522.652	6.238	10	50	KKCA	
O=C1c2ccccc2C(=O)C1[C@H](Cc1ccccc1)C(=O)NCCCCCCCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	150413137	CSICUJQBSUKDFJ-OIDHKYIRSA-N	683.805	5.631	10	50	KKCA	
Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(N=Nc5ccccc5)c5cc(S(=O)(=O)O)ccc45)c4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)cc2c1	257347562	LBAISCBMCNRAKF-UHFFFAOYSA-N	811.836	9.420	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	1237621	CAXYRQRWBOCHAU-OQTLSSFXSA-N	567.614	6.023	10	50	KKCA	
CCOc1ccc(-n2c(-c3ccccc3)c3c(c2-c2ccc(Cl)cc2)C(=O)c2ccccc2C3=O)cc1	2741340	GUDBZNOBXAOLGL-UHFFFAOYSA-N	503.985	7.639	10	50	KKCA	
C[C@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)S2)C1	100839861	JLIUSQZHWCALQI-KFWCYXQISA-N	569.130	7.474	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC)C2=O)cc1	101129006	CJMUQMKOTSAHGC-XAYXJRQQSA-N	547.790	8.280	10	50	KKCA	
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)[C@H](O)[C@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)O	257347417	HHWVPWRGKWZSML-SUYBVONHSA-N	721.799	5.266	10	50	KKCA	
Nc1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(Oc5ccc(N)cc5)cc4)cc3)cc2)cc1	2564805	HKWWRLBGQRLBRM-UHFFFAOYSA-N	500.554	6.898	10	50	KKCA	
Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N	4235562	PYPYDHUIORYEHW-HVMBLDELSA-N	680.768	8.765	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	100229449	HDNZYFHCABNGLA-PXLXIMEGSA-N	556.643	5.163	10	50	KKCA	
O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838534	OHNVRVAJHDOLQR-XYGWBWBKSA-N	559.644	5.933	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1	229869121	XTMLICIYPNABCR-SXSYGPDASA-N	713.399	11.836	10	50	KKCA	biogenic
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229952360	HELUHNMSOLNLLK-DSPMFFIESA-N	583.640	6.327	10	50	KKCA	
COc1ccc(N2CCN(C(=O)[C@@H]3C[C@H]3c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Cl)c3)CC2)cc1	1857801005	ZIKYDPHRWIOFFS-CLJLJLNGSA-N	543.067	5.662	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)c(C)c3)SC2=S)cc1OC	100838057	HPOLKJXVMFEGTE-FSGOGVSDSA-N	599.778	7.096	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCCC(C)C	100838593	JFYDHUSUPRONFY-CEUNXORHSA-N	553.753	7.674	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3cc(OC)ccc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227240729	YDYHRBAJFZULDI-QAXCHELISA-N	589.619	6.168	10	50	KKCA	
Cc1ccc([C@@H]2C3(O[C@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	1013788	VVKYJUVYWUOPMN-SUYBVONHSA-N	532.979	6.387	10	50	KKCA	
CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)c(C(C)(C)CC)c1	4583550	QDIMMGOJTIUSOA-UHFFFAOYSA-N	672.053	8.520	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227085705	RDOFZPVZEPUSQB-GSDHBNRESA-N	619.353	7.260	10	50	KKCA	
O=C1/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1	101130571	WMVUTEGIWXJMJI-HKOYGPOVSA-N	574.131	5.076	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S	16729860	SALLAUACHUVBCC-ONUIUJJFSA-N	519.736	7.274	10	50	KKCA	
O=C(O)c1ccc2c(c1)C1(OC2=O)c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3	100035703	DAKRRPZULHQSKP-UHFFFAOYSA-N	534.612	5.350	10	50	KKCA	
O=C(C(=O)c1ccc(Oc2ccc(-c3nnc(-c4ccc(Oc5ccc(C(=O)C(=O)c6ccccc6)cc5)cc4)o3)cc2)cc1)c1ccccc1	150497584	FTADVLCMRLLDLV-UHFFFAOYSA-N	670.677	9.119	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)cc1F	2533080	NLWRFRGTXTXHJY-QQXSKIMKSA-N	564.107	7.522	10	50	KKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2668329	IHXMKHGOADMGDO-DAJTYMAISA-N	543.689	7.257	10	50	KKCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c([N+](=O)[O-])c2)SC1=S	25581315	XENIJYSCPIVHND-XQNSMLJCSA-N	522.652	6.238	10	50	KKCA	
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1	2672962	BIDHIYOYWKNWFP-HAHDFKILSA-N	541.614	5.302	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	2962682	FVEGYGNQACCXNX-HYARGMPZSA-N	546.091	5.826	10	50	KKCA	
CCOc1cc(C(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc(OCC)c1OCC	8450798	WUJFRCUHPPHJQX-UHFFFAOYSA-N	504.627	5.424	10	50	KKCA	
CCOc1cccc2c1N(C(=O)c1ccc(OC)cc1)C(C)(C)C(=S)C2=C1SC(C(=O)OC)=C(C(=O)OC)S1	59819285	JGGDVCVSZSJBLA-UHFFFAOYSA-N	585.725	5.609	10	50	KKCA	
O=C1/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC(=S)N1Cc1ccc2c(c1)OCO2	100840116	NSFPVQXKTWYPQV-FCQUAONHSA-N	521.019	5.387	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1F	100871338	XWAOQGOIOXKNIP-ULJHMMPZSA-N	553.681	6.313	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(C[C@H](CC)CCCC)C(=O)C2=C1c1ccc(Br)s1	150339584	JVVGLKKTAZYUQU-WOJBJXKFSA-N	682.588	9.574	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1C	2378216	HXQHZCLDQCKOOU-AUFPJITRSA-N	505.709	7.026	10	50	KKCA	
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2665854	NZMXRASPYUHQRL-ONUIUJJFSA-N	529.662	6.869	10	50	KKCA	
CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2cccs2)c1	1857800644	NNLDDKZCLIFKPI-IADYIPOJSA-N	607.761	6.466	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2	150390658	BLQKANAPXGNDRR-NSKAYECMSA-N	685.706	7.028	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1(O[C@H]2c2ccccc2C(F)(F)F)C(=O)c2ccccc2C1=O	169684220	ZWLPHQWKKCSQQB-HBMCJLEFSA-N	525.866	5.054	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)c(C)c1	2363139	NHXASFJCYNEZJG-JCMHNJIXSA-N	507.637	5.312	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)ccc1OCCC(C)C	13810111	FFNYEGDCOLOIOQ-QQXSKIMKSA-N	519.736	7.130	10	50	KKCA	
COC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)c2-c2ccccc2)cc1	150342414	QEALWWZSUGOLLF-UHFFFAOYSA-N	659.767	8.346	10	50	KKCA	
CCC(/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	150662184	GEQICLPJNBZNFU-UHFFFAOYSA-O	743.996	7.882	10	50	KKCA	
O=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)O	6133710	HNJRBCJUHORNHV-YGCIHOFZSA-N	580.600	6.592	10	50	KKCA	in-vitro
CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(I)c1O	8440282	HVZXGKVININAMR-AWNIVKPZSA-N	517.150	5.508	10	50	KKCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21	100872651	GEWMKMRWFPAKSM-BZZOAKBMSA-N	531.634	5.199	10	50	KKCA	
COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253407578	JZQFDEIQKJMGRB-JGCGQSQUSA-N	628.722	5.001	10	50	KKCA	biogenic
Cc1ccc(N=Nc2ccc(C)cc2NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)O)cc1	254634535	VTBCQRKTLUHUST-UHFFFAOYSA-N	688.996	8.719	10	50	KKCA	
CCOc1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)ccc1OC(=O)c1cccc(C)c1	1776110936	CTWPUVYVRGTNNS-UHFFFAOYSA-N	614.702	7.193	10	50	KKCA	
O=S(=O)(O)c1cc(Br)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Br)cc3S(=O)(=O)O)c(O)c2c1O	150338552	QJTJGSDSFNFCRT-NBHCHVEOSA-N	846.444	5.594	10	50	KKCA	
Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	4017691	XCYVILKUOIUPNR-LCYJPPDJSA-N	520.873	6.823	10	50	KKCA	
O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	4017707	KHFJLXYCYPISTM-LCYJPPDJSA-N	520.873	6.444	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	100871589	CRISVXLZZARVPL-GREHKBSCSA-N	567.733	5.477	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	103596645	HLOZYERQUREDCU-VPHSIRQSSA-N	622.574	5.750	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100533544	NWIBWIAUXHZLCE-HTNWYMAZSA-N	633.770	5.605	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100533572	UOHRREZLYBMQIL-WOSHRIRTSA-N	632.182	5.495	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4)cc3)SC2=S)cc1	100840417	RALBDKFBYHTFDT-JDCMOKTRSA-N	603.769	7.571	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc(Cl)cc5)C[C@@H]4c4ccccc4O)cc3n2)cc1	8455101	WDNXNIIIFKRJPX-HHHXNRCGSA-N	604.032	7.889	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1	150385347	LVQSOUOVTXNESX-LSFURLLWSA-N	703.261	7.950	10	50	KKCA	
Cc1ccc(S(=O)(=O)Oc2ccc(/N=N\c3ccc(-c4ccc(/N=N/c5c(C)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)cc4)cc3S(=O)(=O)O)cc2)cc1	150662185	QEYHXQASCSZGMY-WVCCOWEBSA-N	788.842	7.954	10	50	KKCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1	100836627	IKFABZQMIVFFCT-DQSJHHFOSA-N	609.770	5.847	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	229893772	NFVXUDNIZAEIEZ-JBOQNHBVSA-N	548.013	7.104	10	50	KKCA	
COc1cc([C@@H]2[C@@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	230200602	QMIRKCGRCLXIEP-OYUWMTPXSA-N	544.003	5.388	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N[C@@]34C[C@H]5CC[C@H](C3)[C@@H](C5)C4)C2=O)SC1=S)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3	251528788	XKLYZHYCBDGEIV-XZFSZLTCSA-N	701.018	5.505	10	50	KKCA	
Cc1ccc2nc(NCc3ccco3)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1	1103785	WSRZCSISCDPSGR-RSZPVBOMSA-N	502.621	5.170	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)ccc1OCCC(C)C	26687637	DDWVIWKTTOYSBH-RRAHZORUSA-N	528.722	7.119	10	50	KKCA	
CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)cc1OC	97960805	QQFDZFACITWCRT-RIYZIHGNSA-N	542.782	5.024	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	101129503	XDVSAYNXPMCTMC-PTFSYIGCSA-N	540.154	7.619	10	50	KKCA	
CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1	257354982	ICIJDHUPWYQXGB-UHFFFAOYSA-N	769.774	8.331	10	50	KKCA	
COC(=O)C1(n2cc(-c3cc(N(C)c4ccnc(OC)n4)ccc3C)nn2)CCN(C(=O)c2ccc(SCc3nc4ccccc4[nH]3)cc2)CC1	2325844055	XODDNPRGGKZHSG-UHFFFAOYSA-N	703.829	5.793	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N(C)C)cc6)CCC[C@H]5[C@@H]4c4ccc(N(C)C)cc4)cc3n2)cc1	8450908	BXPVVGBPZFBGKM-HCFBSVCDSA-N	705.829	9.107	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1	100696333	HKUXLBWEYUSIDH-CLUKUMQNSA-N	514.910	6.864	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2912668	BKLZWDGPVSWIDJ-RISWYLRJSA-N	582.509	5.431	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)c2cc(Br)ccc21	100893205	YEZMWNCWIZSEKS-NFFVOIMASA-N	537.589	7.164	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	229894666	PCFRWOVXSDDJJE-JBOQNHBVSA-N	529.567	6.151	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N4CCC(c6ncc(-c7ccc(F)c(F)c7)[nH]6)CC4)CCC5)nn3)c2)n1	2325845263	BZVWOFTVZHUBJY-UHFFFAOYSA-N	705.774	5.699	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4CCN(C(=O)c5cc(-c6cnn(C)c6)nc6c(C)c(C)ccc56)CC4(F)F)nn3)c2)n1	2325847067	YNAOFKGEVYHDCF-SANMLTNESA-N	692.775	6.183	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2914860	OEFUTKJRMPEVCI-HDFSHUSISA-N	588.129	5.097	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(Br)cc1	2961051	VDROKWRZRAHGQE-LDADJPATSA-N	528.877	5.790	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S	16729630	HMAMFNYIYMJYMN-VHXPQNKSSA-N	507.681	5.440	10	50	KKCA	
O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(NCCCN3CCOCC3)c3ccccc23)cc1	97943420	QZAYAWBNHDWLNL-QNEJGDQOSA-N	530.654	5.585	10	50	KKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	2369699	NPWWPMABTZJLJB-MNAFEPAFSA-N	528.497	6.310	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1C	2533175	XLGCUEIKTLIHBH-ITYLOYPMSA-N	517.720	7.170	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1	100871838	GBQFUXKNDRBCLK-OIADIFTFSA-N	539.726	7.537	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	150416145	WTOGVQWWOBEQES-PKYOQBLNSA-N	697.051	5.868	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@H](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O	245247551	VOTPFNDFFDWDFZ-GMQQYTKMSA-N	555.428	5.430	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N4CCC[C@@H]4c4ncc(-c6ccccc6Cl)[nH]4)CCC5)nn3)c2)n1	2325843517	HREJWOYQHCQERD-WJOKGBTCSA-N	690.212	6.032	10	50	KKCA	
Cc1cccc([C@H]2C3(O[C@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	844587	ZXTGUCZKBJBWOQ-MXBOTTGLSA-N	532.979	6.387	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)Nc1ccccc1Cl	100872113	MNDGEHYNMYYLAW-FCQUAONHSA-N	538.025	5.236	10	50	KKCA	
COc1cccc(C(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)c1	725078	QYKHZPPRXAHXSA-UHFFFAOYSA-N	531.783	5.388	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)Cc3ccccc3)c3ccc(OC)cc32)S1	8443660	UWAZYXMAOVNVLR-UHFFFAOYSA-N	555.699	5.139	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	16730231	NLSXDMCYDAHMII-JCMHNJIXSA-N	514.072	5.829	10	50	KKCA	
Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(N(C)c5ccccc5)n4)c3c2O)c(S(=O)(=O)O)c1	95607817	RUYHWXYGLUTLJB-JEIPZWNWSA-N	736.166	5.359	10	50	KKCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c3ccccc32)cc1	100774801	PCVODCQLPUJCGK-GREHKBSCSA-N	543.670	5.403	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1	100837073	QBHKYNMFJUGCDN-USHMODERSA-N	539.726	7.018	10	50	KKCA	
Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O	169289767	ZBNARPCCDMHDDV-HVMBLDELSA-N	872.894	6.670	10	50	KKCA	fda
COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	2959261	BQYFNKRMGPEYIP-HYARGMPZSA-N	590.542	5.935	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100533542	NWIBWIAUXHZLCE-MDYVMDJYSA-N	633.770	5.605	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229934447	AUAFJXSRKWXSFS-JBOQNHBVSA-N	571.629	6.029	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	230202243	AZMFFYZTDSOXIC-IARZGTGTSA-N	539.603	5.892	10	50	KKCA	
COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414409	VBRCLROKQWPASB-OAQYLSRUSA-N	551.680	5.512	10	50	KKCA	
COc1ccc(N2CCN(C(=O)[C@H]3C[C@H]3c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Cl)c3)CC2)cc1	1857801006	ZIKYDPHRWIOFFS-FTJBHMTQSA-N	543.067	5.662	10	50	KKCA	
CN(C)c1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3ccc(Br)cc3)C2=O)cc1	2832190	PIJSNXQDUIDPCH-JWGURIENSA-N	506.425	5.263	10	50	KKCA	
COc1cc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)cc(I)c1OCC(=O)Nc1ccccc1	8443631	NRWNPFKCCVIZMU-NHDPSOOVSA-N	646.279	5.886	10	50	KKCA	
O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S	8763370	UEBMDVYCTCYUQY-TVNWYLLRSA-N	500.395	5.736	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Br)ccc4O)Oc4ccc(Br)cc4[C@H]3C2)cc1OC	248133284	LRVFUUCGUNDMII-DVECYGJZSA-N	560.242	6.177	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C(C)(C)C)cc3)c3cc(C)ccc32)S1	8396979	OKEKYMQNOOZZRP-UHFFFAOYSA-N	581.781	6.808	10	50	KKCA	
Cc1ccccc1[C@@H]1N(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2C)C12C(=O)c1ccccc1C2=O	101452785	QGUHIMVNUYHLME-HEVIKAOCSA-N	587.675	7.532	10	50	KKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccccc1NC=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C	1857524808	DPSXIFOHJLSACJ-UHFFFAOYSA-N	532.648	6.357	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2665861	GYAPMLCZKULZGK-OYKKKHCWSA-N	545.617	5.543	10	50	KKCA	
CCC(/C=C1\Sc2ccc(C)cc2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551957	XGADRHYGJJYSPG-UHFFFAOYSA-O	681.925	6.523	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2C)SC1=S	13618979	IRFUFIYQQOFEHJ-XHPQRKPJSA-N	519.736	7.418	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc4ccccc4c3)c3cc(C)ccc32)S1	97994471	PVDCLECNGBRMPW-UHFFFAOYSA-N	575.733	6.663	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c(OC)c3)SC2=S)cc1OC	100308610	CCWKQBHLPKPPAB-TURZUDJPSA-N	591.751	6.673	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]	101129460	OKAWJASICVCJBI-BUVRLJJBSA-N	571.640	5.311	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3)c3cc(OC)ccc32)S1	8397490	FSCYHKLTRBDZMH-UHFFFAOYSA-N	541.672	5.210	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1	9310588	FHRQZYUFFHDYON-LGVXEURYSA-N	510.036	6.530	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229952069	MDLYECFUGNCUNH-JBOQNHBVSA-N	594.038	6.813	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	1302747	UHHMYSFKCDQIRN-DQRAZIAOSA-N	545.608	5.595	10	50	KKCA	
CCCCN1C(=O)/C(=C\c2cc(-c3ccc(OC)c(Br)c3)nn2-c2ccccc2)SC1=S	4820502	VOUQGNWXQJTGIQ-PXLXIMEGSA-N	528.497	6.312	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1cccs1	6353981	MOCMJZICXPDKMX-XPCGLTFESA-N	582.545	5.030	10	50	KKCA	
CCCCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1	8763431	BKBXSVFUNONGFT-HEHNFIMWSA-N	516.710	6.105	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1	257348827	JDKKCKKFTIMFFD-UHFFFAOYSA-N	764.776	6.807	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3Br)c3cc(C)ccc32)S1	8435532	HUDJTQFGLYGGLM-UHFFFAOYSA-N	604.569	6.273	10	50	KKCA	
COc1ccc(C2=C(/C=C3\SC(=S)NC3=O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC	22079070	TUBMCWFINYNDCB-JCHYSQADSA-N	501.629	5.980	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229887726	JODDAKYJMIDCKZ-UPRLRBBYSA-N	552.051	6.726	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	229892266	UODMTUMEJHEPOS-DTXPUJKBSA-N	530.023	6.965	10	50	KKCA	
CC(C)C[n+]1c(/C=C/c2ccc(N(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1	1775970115	BXJHQROONHMIPV-UHFFFAOYSA-N	591.411	8.726	10	50	KKCA	
CN(C)c1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1	8443920	WYYPOXKTIJFXQW-RCCKNPSSSA-N	505.068	6.594	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838946	VDCOVDHBMWOKDV-USHMODERSA-N	573.715	6.885	10	50	KKCA	
CN1c2ccccc2Sc2cc(C3(C4(c5ccc6c(c5)Sc5ccccc5N6C)C(=O)c5ccccc5C4=O)C(=O)c4ccccc4C3=O)ccc21	150480439	ZIZSKTOLPIZOFW-UHFFFAOYSA-N	712.852	9.486	10	50	KKCA	
CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1	150508986	YWZTVNUOAAKHHB-PMERELPUSA-N	647.533	7.621	10	50	KKCA	
O=C1/C(=C\c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	59821311	PXZIYAPESSFIQZ-TYNMYJEDSA-N	559.738	5.431	10	50	KKCA	
COc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O	169293300	OHMJKMNGYYWCHB-YKSAKOAQSA-N	904.892	6.070	10	50	KKCA	
CCCCN1C(=O)/C(=C\c2cc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn2-c2ccccc2)SC1=S	4820500	AWYKHERIKZWRFG-LHLOQNFPSA-N	566.774	5.715	10	50	KKCA	
COc1ccc(C2=C(/C=C3\SC(=S)NC3=O)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC	22079073	TUBMCWFINYNDCB-AIAVXMCLSA-N	501.629	5.980	10	50	KKCA	
CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837881	OKTBXWAOSCZRFH-YUMHPJSZSA-N	560.144	7.629	10	50	KKCA	
C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)C[C@@H](C)O1	100838922	OCTYGOFTGQPKGB-HVWHKQNBSA-N	568.674	6.337	10	50	KKCA	
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1	257373237	SIGHAVOYMKYMPO-UHFFFAOYSA-N	786.866	9.230	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(F)cc3)c3ccc(C)cc32)S1	8435525	TUGJGRANUWKTKL-UHFFFAOYSA-N	571.717	6.429	10	50	KKCA	
O=C(COc1ccc(Cl)cc1)N[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	25586258	ISUYPYMWVWDDCK-FUEDUDHMSA-N	512.224	7.059	10	50	KKCA	
CCOc1c(I)cc(I)cc1/C=C1/SC(=S)N(c2cccc(Br)c2)C1=O	150385698	OHCGBKPZENUGIY-VIZOYTHASA-N	672.145	6.463	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Cl)cc1	2916448	JRHSXNTVVDLAFY-VCHYOVAHSA-N	504.826	5.886	10	50	KKCA	
CCOc1ccc2c(c1)S[C@H](c1cc(OC)c(OC)c(OC)c1)CCN2Cc1ccccc1Cl	11791257	WNYKRJVAVGGJQI-VWLOTQADSA-N	500.060	7.008	10	50	KKCA	
CCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c2cc(Br)ccc21	100871356	MXDKWNKHDROHJV-MRCUWXFGSA-N	547.496	5.037	10	50	KKCA	
CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1	4517707	RJKKOTYXWNWZTJ-UHFFFAOYSA-N	546.711	5.053	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227240135	BHEOWBWDVLMDJY-NHKHRBQYSA-N	560.447	6.765	10	50	KKCA	
O=C1/C(=C\c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)SC(=S)N1Cc1ccco1	13774769	NFKSMBMXBBRQMH-VEWOPZLGSA-N	521.667	7.037	10	50	KKCA	
CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1	226979871	YCJJYVRHQNLDFK-VQCQPQSOSA-N	530.624	7.966	10	50	KKCA	
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)[C@@H](O)[C@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)O	257347414	HHWVPWRGKWZSML-HVNZXBJASA-N	721.799	5.266	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1OC	2533028	MTPWUJXPZKBSTH-MYYYXRDXSA-N	531.634	6.097	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	150364217	HKAYRHDTCPBZNS-DFONMQJTSA-N	674.222	7.158	10	50	KKCA	
C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1Cc1cn(-c2ccccc2CCC(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)nn1	2325847710	OOCQWVFRPCIMRE-ZRZAMGCNSA-N	664.226	5.899	10	50	KKCA	
O=S(=O)(O)c1ccc(Nc2cc3c(nc4ccccc4[n+]3-c3ccccc3)c3ccc(S(=O)(=O)O)cc23)cc1	4806184	IBIWIZFYQXMEJP-UHFFFAOYSA-O	558.617	5.055	10	50	KKCA	in-vitro
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(-c2ccc(/N=N/[C@@H]3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	95832026	WBBRXOTXXGMTND-XKHKEKGESA-N	714.742	5.597	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)cc3)SC2=S)cc1OC	100840018	WGAWJXRMAHVVRZ-YQYKVWLJSA-N	613.805	7.425	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	100893092	CFNODXALUOGPAS-DQRAZIAOSA-N	545.524	5.809	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	2049178271	ARCFYUDCVYJQRN-LBVGUJLHSA-N	857.064	10.057	10	50	KKCA	
CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2671373	IZEYALOLMDWTFN-XYGWBWBKSA-N	515.635	6.479	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)C2=C(c3cccs3)N(C[C@H](CC)CCCC)C(=O)C2=C1c1cccs1	95093183	BTJNHAWTSFHBBN-FGZHOGPDSA-N	524.796	8.049	10	50	KKCA	
Cc1nn(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(O)c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O	95731542	FKZYXSXLGDPBLH-XAHDOWKMSA-N	807.032	5.674	10	50	KKCA	
COc1ccc(O)c(CN2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)c1	101773706	ZELRNGFBFQDGSO-JOCHJYFZSA-N	564.988	6.087	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N7CCOCC7)cc6)CCC[C@@H]5[C@H]4c4ccc(N5CCOCC5)cc4)cc3n2)cc1	8450905	PVTAFULPXLMJGV-AFGNYZRWSA-N	789.903	8.649	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)Cc1ccc(F)cc1	97996166	IEELKAAOOJXUOP-UHFFFAOYSA-N	587.716	5.668	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	100799430	HIAQPSPZXKMOIG-HNHDZATFSA-N	542.126	6.113	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	100838490	FUFLZMHQKMQZPN-YMCFUUGVSA-N	622.193	6.160	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229933242	OXHCSCDRLLXRHH-OJDZSJEKSA-N	594.038	6.813	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1C	2376570	RKBCATLZIOMHKJ-PKAZHMFMSA-N	541.698	6.656	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	13785516	NUCRRRXULVVKOR-UQQQWYQISA-N	521.708	6.120	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1	150386000	GYMVJZNHRVSUFT-LSHDLFTRSA-N	708.708	9.555	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	245246161	JOQOPTGQLOFDFJ-HZFRXHCASA-N	557.577	6.067	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c(C)c1	254601161	MZIGKIGNTLXAOD-PQESLQEHSA-N	560.938	7.531	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1Cl	2914437	IPPDURYEHLPMPR-ZGOFBEGVSA-N	546.092	5.168	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(C)c1	6443915	YTIQYBYGQJAOEQ-SNQIPGLNSA-N	569.345	7.785	10	50	KKCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1	150338761	YGESYAKTEQEZFB-UHFFFAOYSA-N	725.880	5.455	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCOC5(CCN(C(=O)C(C)(C)c6csc(-c7c(F)cccc7Cl)n6)CC5)C4)nn3)c2)n1	2325846518	IUXFGDMJPWPKOI-RUZDIDTESA-N	731.298	7.427	10	50	KKCA	
C/C(NCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1	150376117	OBOKJNNCKLGQHX-OOAXWGSJSA-N	634.593	6.067	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)SC1=S)NC12CC3CC(CC(C3)C1)C2	150469741	KJHQATFESADADT-BYYHNAKLSA-N	701.018	5.649	10	50	KKCA	
COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2N=CNC2=N3)cc1OC	638147	NRPQAMCDEXJYMR-KAYWLYCHSA-N	516.001	5.227	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1	2287961	QBVDCEQGBWUZNQ-OSWZSTQVSA-N	525.699	7.291	10	50	KKCA	
CCOC(=O)[C@H](C(C)=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(C)cc1	6266901	YFFGETRTCCAJLJ-MUUNZHRXSA-N	594.711	5.294	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1cccc2ccccc12	150385295	ZMTVLNPLPBSCCG-AFUMVMLFSA-N	641.406	8.358	10	50	KKCA	
Cn1c2c(c3ccc(Cl)c(F)c31)CN(C(=O)c1cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c1)CC2	2325843585	JLPIRFFMQXXUOA-UHFFFAOYSA-N	622.549	7.218	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F	101482102	PAEZAUXQWQKQKJ-PWRODBHTSA-N	525.866	5.054	10	50	KKCA	
CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1	226979887	YCJJYVRHQNLDFK-MZMMNKLXSA-N	530.624	7.966	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	100838491	FUFLZMHQKMQZPN-GJVLPJBHSA-N	622.193	6.160	10	50	KKCA	
O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N21	150440346	JDJMXJVRWYIHFW-YTCPBCGMSA-N	629.337	8.072	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229909697	KTGBCVVFEIEYEJ-YPKYBTACSA-N	559.593	6.159	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229974401	BHYXAQRVGNKHBF-ZGIBFIJWSA-N	547.632	6.082	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2918739	HOOUMJGNONLNRE-LAUBZIAYSA-N	588.129	5.097	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccc(F)cc3)c3ccc(OC)cc32)S1	97996167	HKZHRHQHFLXDNV-UHFFFAOYSA-N	589.688	5.115	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1C	100872631	CHRXNHVQOZYVCF-VEILYXNESA-N	539.726	7.346	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	229901460	OMDIOWPVCMVWEU-OCBJUFRSSA-N	563.575	7.330	10	50	KKCA	
CCOC(=O)c1c(C)oc2ccc(OC[C@H](O)CN3CCn4c5c(c6cc(C)ccc64)CCC[C@H]53)cc12	823246790	ZMESHXSFNUCJCT-FQRUVTKNSA-N	502.611	5.314	10	50	KKCA	
COc1ccc2c(c1)c(C(=O)N1CC[C@](Cn3cc(-c4cc(N(C)c5ccnc(OC)n5)ccc4C)nn3)(C(F)(F)F)C1)c(C)n2Cc1ccccc1	2325845967	VMZFMEJDTUAEBU-LHEWISCISA-N	724.788	7.235	10	50	KKCA	
Cc1cccc([C@@H]2C3(O[C@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	844586	ZXTGUCZKBJBWOQ-SUYBVONHSA-N	532.979	6.387	10	50	KKCA	
O=C1/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2cc(Br)ccc2N1Cc1ccccc1	16731858	QQEQQGUWGZFJSY-MRCUWXFGSA-N	513.482	5.900	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c1	100839779	WICYMBPICFPACJ-COEJQBHMSA-N	599.778	7.098	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCc1ccccc1	101129026	JRJAXPDUMIMVMO-DFKUXCBWSA-N	573.743	7.562	10	50	KKCA	
COc1cc(NC(=O)[C@@H](/N=N/c2ccc(-c3ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	150348890	CTCGHGAGCLXAHB-ZWRBXZCYSA-N	752.055	9.308	10	50	KKCA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4Cl)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2916235	BHPKLODHJUVKQV-LAUBZIAYSA-N	588.129	5.097	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)SC2=S)cc1OC	101129037	BOUKIPYXEUIKAG-VUTHCHCSSA-N	585.751	6.788	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N3CC[C@H](c4ccccc4)C3)C2=O)SC1=S)N1CC[C@H](c2ccccc2)C1	150449564	UYFPBMFDGJGYIQ-GLISXSIZSA-N	692.954	5.511	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C	100838584	YKUHWQFUSUBHCG-XPRKOMQSSA-N	581.785	5.661	10	50	KKCA	
C[C@@H]1CN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc23)C[C@@H](C)O1	29747844	SMKRZVBETWXZBM-CHWSQXEVSA-N	528.321	5.681	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1C	100836782	MWTVIMQZPWRVDH-TXUMJUCDSA-N	567.758	5.415	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@@]12C	257347368	GBQFJPXLAGBBBW-CXLACSIRSA-N	802.920	8.846	10	50	KKCA	
CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cccc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)c1	1857524920	AOYBTCLHWXRMGG-UHFFFAOYSA-N	504.594	5.740	10	50	KKCA	
O=C(c1ccccc1)c1cc(Br)ccc1Nc1cc(-c2ccccc2)c2cc(Br)ccc2n1	4558588	LAKKBWUFXTXJOG-UHFFFAOYSA-N	558.273	8.401	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229952057	MDLYECFUGNCUNH-FRXPANAUSA-N	594.038	6.813	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229914752	CTDZVSYQIZUPBT-IARZGTGTSA-N	556.058	6.406	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2920239	TXUIXKLPEYWXEA-HDFSHUSISA-N	588.129	5.097	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838517	VATSYIPQVKVCRV-PVWQUUJCSA-N	616.252	9.189	10	50	KKCA	
Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(N=Nc6ccc(O)cc6)ccc5c4O)cc3)c(S(=O)(=O)O)cc2c1	257347583	LSFAVYFZVALMBH-UHFFFAOYSA-N	713.710	8.432	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S	13810342	RZJKCSFUGZTADA-HOSHDJOUSA-N	533.763	7.746	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCCC(C)C	100798269	MJGOTBWTTOIORC-RWJNZEQESA-N	547.746	6.653	10	50	KKCA	
CCC(/C=C1\Sc2cc(OC)c3ccoc3c2N1CCO)=C\c1sc2cc(OC)c3occc3c2[n+]1CCO	110259166	ZYEZLAFUAUEIRW-UHFFFAOYSA-N	565.693	5.930	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229894868	HYOTWMNXEIRRJI-YPKYBTACSA-N	559.593	6.159	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2cccc(OC)c2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229904199	ZQDDTMWRHJUJMG-DCMFLLSESA-N	573.620	6.549	10	50	KKCA	
O=C1C(=CNc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1	100396359	HHUKVUSOZYPHIJ-UHFFFAOYSA-N	566.496	6.993	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	245246483	MSOISGVNYRETKW-XQKNLLDYSA-N	618.483	6.691	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ccccc4C(=O)N4C[C@H](C)C[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)nn3)c2)n1	2325847804	RDJHYZXYCUJBJZ-PQZOHRHNSA-N	697.171	6.600	10	50	KKCA	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nc(C)nc4sc5c(c34)CCC5)c2C)c1	2083501	SYJMZLBVJZUFGJ-UHFFFAOYSA-N	549.674	5.444	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S	34861899	DOMAQNZTRFIJBY-GXDFBKAQSA-N	520.680	6.865	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229895452	VPDQNANIRNNXRR-IARZGTGTSA-N	612.103	6.744	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229924166	OQSQTQWZVGEJLS-WIHCDAFUSA-N	599.639	5.945	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1	32694351	SLXXNOHIBQQBDZ-PXLXIMEGSA-N	520.072	6.164	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OC(C)C	100838412	DIHHJMHPKMPALM-UTKDAVAPSA-N	553.731	5.023	10	50	KKCA	
Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)c1	100871633	YOSHGZCQAYNENL-QPLCGJKRSA-N	527.671	5.103	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100884289	DHQHBKRQCVCDHT-SLSCBCEPSA-N	575.804	5.434	10	50	KKCA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)c3ccccc23)cc1	150345400	GUFDWQHGQJUQIF-XUXOKTBYSA-N	629.720	8.191	10	50	KKCA	
COCCn1c(C)c(C)c2cc(C(=O)N3CCN(C(C)(C)c4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)CC3)ccc21	2325835672	RCBBMUOGJQHFGG-UHFFFAOYSA-N	603.982	6.139	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@H]4CCN(C(=O)c5cc(-c6cnn(C)c6)nc6c(C)c(C)ccc56)CC4(F)F)nn3)c2)n1	2325847066	YNAOFKGEVYHDCF-AREMUKBSSA-N	692.775	6.183	10	50	KKCA	
O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)SC(=S)N1c1cccc(C(F)(F)F)c1	22034067	VKPSLPXCOVXXGT-ACAGNQJTSA-N	505.293	5.488	10	50	KKCA	
C[C@H]1CN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc23)C[C@H](C)O1	29747846	SMKRZVBETWXZBM-STQMWFEESA-N	528.321	5.681	10	50	KKCA	
CCN1/C(=C/C=C/c2n(-c3nc4ccccc4s3)c3ccccc3[n+]2C)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	685944577	OHYMSSQXFOJOFF-UHFFFAOYSA-N	643.796	9.406	10	50	KKCA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1	648264	WUNHVSTWXOJOFP-UHFFFAOYSA-N	505.977	5.984	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N7CCOCC7)cc6)CCC[C@@H]5[C@@H]4c4ccc(N5CCOCC5)cc4)cc3n2)cc1	8450906	PVTAFULPXLMJGV-XAGAZXCPSA-N	789.903	8.649	10	50	KKCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871974	ZHGKHTZYCZGXAZ-MRCUWXFGSA-N	544.496	5.196	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(C)cc4C)c4ccccc43)SC2=S)cc1	100872298	DCCMJDSCXPPCMM-QPLCGJKRSA-N	543.670	5.069	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229895406	AQDSQYYSDDPJTL-DCMFLLSESA-N	590.075	6.982	10	50	KKCA	
Cc1ccc(Sc2c(C(=O)Nc3cccc(C(F)(F)F)c3)ccc3c2C(=O)c2ccccc2C3=O)cc1	12461906	DKXLFAUTBJNMLZ-UHFFFAOYSA-N	517.528	7.193	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S	100871525	QKUVUDFQMAHUES-QOMWVZHYSA-N	565.736	7.475	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1Cl	150388682	KIOCXGYUWZHNDH-SRZZPIQSSA-N	625.791	7.858	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12	229899143	FIJOVGOFXSYRIT-AWCRTANDSA-N	550.441	7.310	10	50	KKCA	
O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	238900820	KHFJLXYCYPISTM-NRFANRHFSA-N	520.873	6.444	10	50	KKCA	
COc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(C(=O)O)c(O)cc4c3O)c(OC)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O	257347472	ISDJYMKMTCNNEJ-UHFFFAOYSA-N	774.742	7.816	10	50	KKCA	
Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12	3830554	HFHIDKQMGIGARX-ATXIYDNESA-N	652.714	8.149	10	50	KKCA	in-man
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)C[C@H]1c1ccccc1O	8455576	UOVRNJHVCMOCKC-DEOSSOPVSA-N	504.512	5.961	10	50	KKCA	
Cn1c2c(c3ccc(Cl)c(F)c31)CN(C(=O)c1cccc(C(=O)N3CCC(n4cc(-c5cc(NC(=O)OC(C)(C)C)ccc5F)nn4)CC3)c1)CC2	2325847905	VGPAJCFQKXLCCK-UHFFFAOYSA-N	730.216	7.391	10	50	KKCA	
CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N\c4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c(O)c12	169724395	RXERRVKLABZRCU-SSXVINJQSA-N	779.765	5.475	10	50	KKCA	in-vitro
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	229896080	YGYRFLASACWORU-JBOQNHBVSA-N	548.013	7.104	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	1857777416	ARCFYUDCVYJQRN-FPGLEBLLSA-N	857.064	10.057	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)SC2=S)cc1	2366925	MROXSKXPUPXVKN-QQXSKIMKSA-N	509.700	7.174	10	50	KKCA	
COc1ccc(N(c2ccc(N)cc2)c2ccc(-c3ccc(N(c4ccc(N)cc4)c4ccc(OC)cc4)cc3)cc2)cc1	202524273	XQSXFRYYVKXVEF-UHFFFAOYSA-N	578.716	9.475	10	50	KKCA	
CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1	150508990	YWZTVNUOAAKHHB-SSEXGKCCSA-N	647.533	7.621	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	1467611	LKWRTGDSTZBCPN-AUAXKSBWSA-N	505.665	5.707	10	50	KKCA	
CC1=NN(c2cccc(C)c2)C(=O)/C1=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1	8443675	NHQMOIXBBPTERZ-HAHDFKILSA-N	504.384	5.581	10	50	KKCA	
COc1ccccc1N1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)SC1=S	150390316	LRSAXTXCFKAZQR-LPYMAVHISA-N	623.921	6.947	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227084739	VBKDRVPWWJTYBC-NHKHRBQYSA-N	594.892	7.419	10	50	KKCA	
Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(N=Nc3ccccc3C)cc2C)C(Cl)(Cl)Cl)cc1	254836648	QYRZISBLNLYQHA-QHCPKHFHSA-N	548.927	7.440	10	50	KKCA	
CN(C)c1ccc(/C=C2/SC(=O)N(C[C@@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C2=O)cc1	2915488	GAPBNWWKAXXVHI-XPVFAOKESA-N	540.472	6.265	10	50	KKCA	
CCOC(=O)N1CCc2c(sc(NCc3cc(OC)ccc3OC)c2C(=O)Nc2ccc(OC)cc2OC)C1	59586837	XTIFWIBKNHCAHO-UHFFFAOYSA-N	555.653	5.162	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Br)ccc2O)cc1	100727473	QMCKHKLFKLWQPV-NFBKMPQASA-N	520.210	6.712	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OCCC(C)C	100838596	KBKNWHGWRPPQCS-BGQFGOBASA-N	567.780	8.235	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100838955	NTKIZOCJHVUIOG-USHMODERSA-N	590.170	7.400	10	50	KKCA	
CCN1C(=O)/C(=c2/s/c(=C/c3ccc4c(c3)[C@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150385965	OZFUEQNYOBIXTB-XNJLICFFSA-N	741.960	7.188	10	50	KKCA	in-vitro
O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N12	245240087	LIOLRMTZDSOFSK-FCEKVYKBSA-N	534.974	6.190	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2ccccc21)Nc1cccc(Cl)c1	1242485	BBDLQSVLMFEBDR-DQRAZIAOSA-N	512.056	5.229	10	50	KKCA	
Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)cc1	4091191	DYSFWEHRGXUQFL-MXBOTTGLSA-N	577.430	6.496	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	101127525	PMFRXAUJUCGYKD-CJLVFECKSA-N	526.525	7.083	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2	229928370	JOQOPTGQLOFDFJ-FLBADVGZSA-N	557.577	6.067	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Br)ccc4O)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC	248144250	VFEIETOQNYMHJI-DVECYGJZSA-N	550.236	6.721	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Br)ccc2O)cc1	248177487	BAPQQOQUFUHILI-REWPJTCUSA-N	530.216	6.168	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C45CCC(C(=O)N6CCN(C(=O)OC(C)(C)C)C[C@H]6c6cccc(Cl)c6)(CC4)C5)nn3)c2)n1	2325835337	JIRYURFPHYTQRU-ACYLSONOSA-N	713.283	6.953	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1cccc([N+](=O)[O-])c1	797207	KXBJGCSMHYJCPY-RNAHPLFWSA-N	563.949	5.987	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	8817106	FUBSYJLVZDBOCC-TZFALNRWSA-N	525.671	5.599	10	50	KKCA	
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc12	33353756	VHPWNVZBGGEKHU-UHFFFAOYSA-N	637.162	6.576	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOCC)C2=O)c(C)c1	16700745	KVJKNAFRQWVSHP-BWAHOGKJSA-N	521.708	6.264	10	50	KKCA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc(-c6ccccc6)cc5)c4C)c(=O)n32)cc1OC	150345185	FPDHMGZGCHIFQF-HRVREYSGSA-N	694.857	7.274	10	50	KKCA	
O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12	227243314	MVBUKRLFWCHORB-VJGNERBWSA-N	555.577	7.083	10	50	KKCA	
CCOC(=O)c1c(C)oc2ccc(OC[C@@H](O)CN3CCn4c5c(c6cc(C)ccc64)CCC[C@H]53)cc12	823246791	ZMESHXSFNUCJCT-RXFWQSSRSA-N	502.611	5.314	10	50	KKCA	
COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@@H](c2ccc(OC)cc2)C2C(=O)c3ccccc3C2=O)cc1	100660808	ZTHOOAYERUKBKN-WDYNHAJCSA-N	520.581	6.158	10	50	KKCA	
CC/C(C=C1Sc2cc(C)ccc2N1CCCS(=O)(=O)O)=C/c1sc2cc(C)ccc2[n+]1CCCS(=O)(=O)O	4558569	LVTVMLLUCNYTCB-UHFFFAOYSA-O	609.837	5.609	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F	1219293	YUFLAILITWSYGG-PWRODBHTSA-N	570.317	5.163	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837897	HYUGALRGSDBQRC-IMRQLAEWSA-N	576.143	7.009	10	50	KKCA	
CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(I)cc(I)c1O	150347401	HVMKEYUPSKZCHN-OQLLNIDSSA-N	617.181	5.342	10	50	KKCA	
CCN1/C(=C/C=C/c2n(CC)c3cc(Oc4nc5ccccc5s4)ccc3[n+]2CC)N(c2ccccc2)c2cc(Cl)c(Cl)cc21	685944754	VHYKKUANXTXUQK-UHFFFAOYSA-N	653.659	10.210	10	50	KKCA	
COc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)ccc1O	12403871	PODKKZMLVCJCRU-BKUYFWCQSA-N	512.547	5.575	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c1	100840286	IPROKLLKMGHQDE-ONUIUJJFSA-N	529.687	7.021	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC(=S)N1C[C@@H]1CCCO1	101129753	QQIYVAMDEVBCIR-DZSVRRGNSA-N	526.481	5.682	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]	100740446	SRELMPAYDIMAPZ-XYGWBWBKSA-N	585.667	5.701	10	50	KKCA	
CC(C)c1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230201480	JGWJPDDLBGMPNF-NHKHRBQYSA-N	538.087	7.512	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC1=S	100740342	IUESDLOAXIUEJW-PLRJNAJWSA-N	566.774	5.715	10	50	KKCA	
Nc1c(Cl)cc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(Cl)c(N)c(Br)c4)C5=O)cc3C2=O)cc1Br	150350447	PNVJANTUBXOKKP-UHFFFAOYSA-N	729.168	6.515	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Cl)cc(Cl)c4O)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1	248244036	KQZBLPIXJVSYRH-OFNKIYASSA-N	510.204	7.257	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(Cc4ccccc4Cl)c4ccccc43)SC2=S)cc1	1103643	WENDJLVACJKMMF-FCQUAONHSA-N	507.036	5.667	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C	100838581	YKUHWQFUSUBHCG-UTZZCCADSA-N	581.785	5.661	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229914882	HUPYRHCTPJHXFZ-QAXCHELISA-N	557.621	6.849	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230201114	SFRXOFUQGUYRFS-OJDZSJEKSA-N	543.594	6.459	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3cc(OC)ccc32)S1	8386955	TYASUZLYGOFVOV-UHFFFAOYSA-N	586.669	5.119	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)c(C)n1-c1ccccc1F	2087902	FJFGKECGQVMAAQ-GOSISDBHSA-N	557.716	7.094	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)cc3)c3ccc(C)cc32)S1	100468224	KZIZEQWVCLXCKU-GXDHUFHOSA-N	581.737	5.918	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229922756	NFWVRIGXSHCTFD-JBOQNHBVSA-N	564.012	6.804	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c(C)c1	257347599	MGOSORQIYUOFSQ-UHFFFAOYSA-N	540.579	6.486	10	50	KKCA	
O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1cccc(Cl)c1	2933166	PCFXOOBNCIJIFT-MLPAPPSSSA-N	505.640	5.976	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)[C@@H]2CCC[C@@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S	72131084	XGMCROHUTRXETK-XMGWJHODSA-N	614.792	8.349	10	50	KKCA	in-vitro
COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263587139	CQVNNDKJMIFVBA-OAQYLSRUSA-N	551.680	5.512	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3c(C)cccc32)S1	8430580	FYWILTFCMYCZJW-UHFFFAOYSA-N	519.710	5.633	10	50	KKCA	
Cc1ccccc1[C@H]1C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2C)N(c2ccccc2)C12C(=O)c1ccccc1C2=O	101452797	QGUHIMVNUYHLME-SZAHLOSFSA-N	587.675	7.532	10	50	KKCA	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2	169617873	HSOZMTASDNSERI-IECBHUPTSA-N	549.412	7.095	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	230199968	OLXBSLOUUUJITP-NHKHRBQYSA-N	547.632	6.082	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	100768971	IKYOUPRHHRIYER-RRAHZORUSA-N	547.790	8.054	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21	17445224	OIGHBIWWOOXXGQ-UGKGYDQZSA-N	500.190	6.160	10	50	KKCA	
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12	257351805	HFHIDKQMGIGARX-UHFFFAOYSA-N	652.714	8.149	10	50	KKCA	aggregator,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2915833	OKVZDTKSGRJJHG-HDFSHUSISA-N	588.129	5.097	10	50	KKCA	
Cc1ccc(CSc2nc3ccccc3n2C(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1	5356155	SOHCRBHNVYWTDF-LFVJCYFKSA-N	547.702	6.708	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1ccccc1	100300280	YDUHTLYQJGYBQJ-JJIBRWJFSA-N	557.653	5.118	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4CCCN4CC4(CC(=O)NCc5cc(-c6c(OC)ccc7ccccc67)no5)CC4)nn3)c2)n1	2325846383	FWJBWYHINRNUKY-PMERELPUSA-N	727.870	6.588	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(Cl)c3)SC2=S)cc1	2986321	CKXVRCPSQNSQCH-QRVIBDJDSA-N	500.016	6.468	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCOC)C2=O)cc1	33705051	WBEBCKBFBDZWID-NCELDCMTSA-N	521.708	6.346	10	50	KKCA	
CCOc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3)cc2)cc1	82181732	WFDQLHCSKAIOER-HSBKYFPUSA-N	632.676	7.935	10	50	KKCA	in-vitro
CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1	95101015	ICIJDHUPWYQXGB-LMXNTIJMSA-N	769.774	8.331	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3c(C)cccc32)S1	100367862	WXNQWKBFOZOAIG-UHFFFAOYSA-N	543.663	5.649	10	50	KKCA	
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1	103424509	OJPDAZMTVRRJCS-LKUDQCMESA-N	588.195	6.239	10	50	KKCA	
COc1ccc(N2C(=O)C(=Cc3cccc(Br)c3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1	1509918	CEZAMZWDNLAMDV-UHFFFAOYSA-N	507.340	5.050	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OCC(C)C	2533394	JTMREEQSGJQZNP-YGHJMTJHSA-N	553.753	7.845	10	50	KKCA	
CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229900673	RBLZSWUCJIAYDY-CCDWMCETSA-N	532.821	6.125	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1cccc([N+](=O)[O-])c1	797205	KXBJGCSMHYJCPY-FYBSXPHGSA-N	563.949	5.987	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccccc1Cl	33377512	VRGYOGQWLSBPFJ-KGENOOAVSA-N	506.045	5.774	10	50	KKCA	
COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(N(C)C)cc2)N2NC=NC2=N3)cc1OC	638145	NRPQAMCDEXJYMR-RRPNLBNLSA-N	516.001	5.227	10	50	KKCA	
O=C(N[C@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	6142577	BJQZXUJQKBDZNV-HXUWFJFHSA-N	551.843	6.423	10	50	KKCA	
O=C(c1ccccc1)N1CCC(CN/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC1	100432856	PUXFQODMCDTAAW-HIXSDJFHSA-N	521.646	5.073	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2\C(=O)N(C[C@H](CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	150386790	HUEXOUHCCSVYLP-HBXZAJLRSA-N	644.492	9.248	10	50	KKCA	
CCOc1ccc(N=Nc2ccc(Sc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1	256081129	XBPAOWDSWITNCH-UHFFFAOYSA-N	642.737	7.959	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4N(C(=O)[C@@H]5CCCC[C@H]5C(=O)N5c6ccccc6C[C@@H]5C)CC4(C)C)nn3)c2)n1	2325831858	RWWYEKJYCGOAEO-KRKRULMMSA-N	662.839	5.841	10	50	KKCA	
Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	1406542	DDUUCXNRFWLHSP-QQXSKIMKSA-N	556.575	5.959	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(-c5ccccc5)cc4)C(=O)[C@H]32)cc1	169684679	ZJXSZRZUIHMEJF-FCEKVYKBSA-N	513.549	5.357	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccccc1Cl	2381908	WCLCWCLQICBMHH-CLMUKVTESA-N	526.035	5.955	10	50	KKCA	
COc1ccc2c3c(n(NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@]54C)c(=O)c2c1OC)-c1ccccc1C3=O	824519333	BSSLWVLVZOFNJE-NXQFXQMJSA-N	678.870	7.656	10	50	KKCA	biogenic
CCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/C=C1/N(CCCS(=O)(=O)O)c3cc(-c4nc5ccccc5o4)ccc3N1c1ccccc1)[n+]2CC	685944423	KSMGPVANLVVZAK-UHFFFAOYSA-O	718.856	7.744	10	50	KKCA	
O=C1/C(=C\c2cccc(Br)c2)SC(=S)N1CC(=O)N1c2ccccc2Sc2ccccc21	59819363	BALKPWMYKSTYRN-FYJGNVAPSA-N	539.501	6.480	10	50	KKCA	
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837891	HCRJRTALMXSQAE-ONUIUJJFSA-N	546.117	7.383	10	50	KKCA	
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12	169712279	IZPWYVQTUVBMCO-ATXIYDNESA-N	844.840	6.053	10	50	KKCA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	227086860	MUQRUCANDPOVJX-CHQNGUEUSA-N	559.593	6.159	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c1	2374527	BIPAXMMJQQFRAO-DIBXZPPDSA-N	525.699	6.690	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3ccccc3)c3ccc(OC)cc32)S1	2612891	OGWIOWOJTPBNHR-KRUMMXJUSA-N	573.761	7.585	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2C)SC1=S	9166688	SIMNBLHTCHUJGJ-XOASYVKCSA-N	519.736	7.274	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2914862	OEFUTKJRMPEVCI-LAUBZIAYSA-N	588.129	5.097	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCc1ccccc1	100838066	SNPPXLNJZPDHET-YQYKVWLJSA-N	608.188	8.216	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(-c3ccccc3)cc1)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	101076150	LEAFKDDUVRBFCD-VJGNERBWSA-N	578.418	5.811	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227244065	DCSGPQSKPVQVDX-QAXCHELISA-N	589.619	6.168	10	50	KKCA	
Cn1c([C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c([C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21	334163537	WFISUPAKBKJDOQ-ZPGRZCPFSA-N	573.696	7.669	10	50	KKCA	
COc1ccc(-c2c(C)oc3cc(OCC(=O)Nn4c5c(c6ccc(OC)c(OC)c6c4=O)C(=O)c4ccccc4-5)ccc3c2=O)cc1	824690449	MVDNJSAPDXIFET-UHFFFAOYSA-N	644.636	5.470	10	50	KKCA	biogenic
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(C)c3)c3cc(OC)ccc32)S1	59824598	ZICNXQZFAHOFKQ-UHFFFAOYSA-N	555.699	5.519	10	50	KKCA	
CN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3Nc3cccc(Br)c3)n(Cc3ccccc3)c2=O)Sc2ccccc21	150399366	CVJAIKANNPSDHF-QPNRKFHMSA-N	666.626	5.652	10	50	KKCA	
CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1	150437067	PVYJFICRGCBCIP-JGCGQSQUSA-N	631.578	8.787	10	50	KKCA	
Nc1cccc2c1C(=O)c1cccc(Nc3ccc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c4c3C(=O)c3ccccc3C4=O)c1C2=O	150342567	KFLHQYQBEPRHQR-UHFFFAOYSA-N	665.661	7.082	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229895446	VPDQNANIRNNXRR-UPRLRBBYSA-N	612.103	6.744	10	50	KKCA	
O=[N+]([O-])c1ccccc1SC1=C(Cl)[C@@H]2c3cc(Cl)cc(Cl)c3N[C@H](c3cccc(Cl)c3Cl)[C@H]2C1	239174559	QFUKFKXOBUYMHB-IUZBSBKLSA-N	572.728	9.721	10	50	KKCA	
Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(N=Nc3ccccc3)cc2)C(Cl)(Cl)Cl)cc1	254307011	DYPZFDABSWTRQI-OAQYLSRUSA-N	520.873	6.823	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)c6cc(C7CC7)nc7c6c(C)nn7-c6ccccn6)CC5)no4)nn3)c2)n1	2325843378	CZQJQNVTAPKKCA-UHFFFAOYSA-N	736.841	6.191	10	50	KKCA	
CCC(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4558550	DXAALVISMDOVGJ-UHFFFAOYSA-O	667.898	6.215	10	50	KKCA	
O=C(N[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1	6445994	SBAHCOASDNKFOS-RIFNKFLMSA-N	526.649	7.403	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N4CCc6nc[nH]c6[C@@H]4c4ccc(Cl)cc4)CCC5)nn3)c2)n1	2325846912	UCAIVZLDRRPPME-XIFFEERXSA-N	676.185	5.175	10	50	KKCA	
CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O	29464717	PQAPVTKIEGUPRN-UHFFFAOYSA-N	573.711	6.900	10	50	KKCA	in-vivo
CN(c1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Cl)n1	87520229	XBOVMYYXPJSURC-NVQSTNCTSA-N	715.531	5.114	10	50	KKCA	in-vitro
O=C1/C(=C/c2ccc(OCc3ccc(I)cc3)c(Br)c2)SC(=S)N1Cc1ccc(F)cc1	150370758	RWHNLMFMLCKYIQ-UUYOSTAYSA-N	640.337	7.173	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Cl	2508818	GCUANIXSPAMCRL-UQQQWYQISA-N	532.090	6.645	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1Cl	2918999	YAQCVEUNMIYQMZ-LMSRTUJASA-N	566.510	5.513	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S	9411655	SBRNJMPVSKDSGL-BWAHOGKJSA-N	505.709	7.028	10	50	KKCA	
O=C(C(=O)c1ccc(C(=O)c2ccc(C(=O)C(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1)c1ccc(Oc2ccccc2)cc1	33354642	GEWXMHHGOFMDSI-UHFFFAOYSA-N	630.652	8.633	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1	34256237	WXXGKROLEAOZBV-AHDHHBBCSA-N	511.672	6.900	10	50	KKCA	
CCN1C(=O)/C(=C\C=C2\N(CC)c3cc(-c4nc(-c5ccccc5)cs4)ccc3N2c2ccccc2)SC1=S	685944324	KDICQBUDMDWCFA-QYEWKMJJSA-N	566.777	8.061	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCCOCCOc1ccccc1	13892895	QSHYOVGQNWEXKU-LHLOQNFPSA-N	521.660	5.966	10	50	KKCA	
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c1	33352568	KWPAVHPMPKPZNY-XQNSMLJCSA-N	505.665	6.002	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)S1	59706084	HHEPXXZNMBKJLP-UHFFFAOYSA-N	567.754	6.599	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101128043	DPFJXBUJWOCQLM-XAYXJRQQSA-N	580.779	5.906	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ccc(OCC)cc32)S1	150425258	YKNBJSWTTPSXML-GDWJVWIDSA-N	632.785	7.883	10	50	KKCA	
CCCCOCCOc1c2c(cc3c1ccc1ccc4c(OCCOCCCC)c5c(cc4c13)C(=O)[C@@H]1CC3=C(C[C@H]1C5=O)CS(=O)(=O)C3)C(=O)[C@@H]1CC3=C(C[C@@H]1C2=O)CS(=O)(=O)C3	150662146	KQUKXZZRKPJMMQ-BIRDSSBUSA-N	909.088	7.798	10	50	KKCA	
CC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O	162955860	YZTBWQRVOVLKLW-UHFFFAOYSA-O	636.646	5.908	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1	100837058	BSFWYULNZNRRGD-ANYBSYGZSA-N	553.753	7.408	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1	100871363	RBHWUIMNBAIBPL-RMTSEHLMSA-N	539.726	7.681	10	50	KKCA	
COc1ccc(N2CCN3c4cc(Cl)ccc4CC4(C(=O)N(c5ccccc5)C(=O)N(c5ccccc5)C4=O)[C@H]3C2)cc1	248150847	VZKOEYZQMYYJPZ-SSEXGKCCSA-N	593.083	5.786	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4C[C@H]5CC[C@@]4(NC(=O)c4cccc(NC(=O)c6ccc7nc[nH]c7c6)c4)C5)nn3)c2)n1	2325847770	QKWWFHZAYYNKOF-OXISVADUSA-N	668.762	5.862	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1Cc1ccccc1Cl	2533004	PTBJBZOZACZNLI-UCQKPKSFSA-N	506.027	6.733	10	50	KKCA	
O=C1/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccc(Br)cc2)SC(=S)N1Cc1ccccc1	100475758	PSEGZOWOPQRSIS-HZHRSRAPSA-N	571.474	6.217	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1	100840481	PMCQWMGVPZZGBY-MEFGMAGPSA-N	577.772	7.345	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S	101334790	SBFGARWMUNIREL-QPLCGJKRSA-N	536.719	6.400	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1cccc(Cl)c1	100797256	VWCPTDVGZCXTKZ-FCQUAONHSA-N	520.035	5.097	10	50	KKCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21	100872214	DGJSKKOHAGEVPU-LCUIJRPUSA-N	527.671	5.103	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1ccccc1Cl	150391856	OFIGKOKOFPBJFQ-SSDVNMTOSA-N	721.263	8.744	10	50	KKCA	
Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O	98052857	COXVTLYNGOIATD-HVMBLDELSA-N	872.894	6.670	10	50	KKCA	in-man
CC(C)(C)c1ccc([C@H]2C3(C(=O)c4ccccc4C3=O)[C@@H](c3ccc(C(C)(C)C)cc3)N(c3ccccc3)C23C(=O)c2ccccc2C3=O)cc1	150480479	HOXKLHYVVVYZIM-QPPIDDCLSA-N	671.837	9.510	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCC(C)(C)N(C(=O)c5cn6c7c(cc(F)cc7c5=O)CC[C@@H]6C)C4)nn3)c2)n1	2325844079	YGXSNEASNSOHLS-NVQXNPDNSA-N	650.759	6.037	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1C	16730190	LWXKBPQGHUDWHO-KQWNVCNZSA-N	521.664	5.703	10	50	KKCA	
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C(/C=C/c1ccc2ccccc2[n+]1C)/C=C/[C@H]1C=Cc2ccccc2N1C	685944385	GKLBAYJPYOLNHK-UEJGTNMRSA-N	673.925	10.066	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)CCc6nc(-c7ccccc7)c(-c7ccccc7)o6)CC5)no4)nn3)c2)n1	2325846387	FXSDRZAKACJAGW-UHFFFAOYSA-N	735.849	7.517	10	50	KKCA	
O=C1C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1	832638	MQTAPZRVWVGOIF-UHFFFAOYSA-N	529.961	6.257	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCC(C)C	13619018	QKNXQMITLBRYCL-UUYOSTAYSA-N	507.637	5.168	10	50	KKCA	
CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4)c(I)c3)SC2=S)cc1	150595885	VYVFPQLAFUTRAC-HMAPJEAMSA-N	699.373	7.279	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@H](c2ccc(C(F)(F)F)cc2)C12C(=O)c1ccccc1C2=O	248380367	PWNZHMGUKNBWCA-GMQQYTKMSA-N	544.529	5.686	10	50	KKCA	
Cc1cc(N=Nc2ccc(-c3ccc(N=Nc4cc(C)c(O)c(C(=O)O)c4)cc3)cc2)cc(C(=O)O)c1O	254877054	VKWTWQFXBPNXLB-UHFFFAOYSA-N	510.506	7.609	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	16730787	VPSQTGQBUWTVFW-VXPUYCOJSA-N	517.470	5.376	10	50	KKCA	
CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1	27519870	RKPYSYRMIXRZJT-UHFFFAOYSA-N	593.776	6.046	10	50	KKCA	in-vitro
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1	28467470	ZSQZLCLFRJRALB-DZAWMCJLSA-N	530.694	6.044	10	50	KKCA	
C[C@@H](O)c1cccc(/N=N/c2ccc(NCCN3CCC(CCN4CCOCC4)CC3)c3ccccc23)c1	71767100	WTCQBOHXXPGESO-KQEOIHSVSA-N	515.702	6.155	10	50	KKCA	
COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)C2C(=O)c3ccccc3C2=O)cc1	100660805	ZTHOOAYERUKBKN-URLMMPGGSA-N	520.581	6.158	10	50	KKCA	
O=C1C(=O)c2cc(I)c(Br)cc2-c2cc(Br)c(I)cc21	514251330	TXQPVDMDSYXZQK-UHFFFAOYSA-N	617.800	5.467	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	13591054	BHQSCEYWEAXKCZ-KGENOOAVSA-N	508.024	5.804	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	100414443	LEAFKDDUVRBFCD-QKDODKLFSA-N	578.418	5.811	10	50	KKCA	
Cc1cc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)ccc1Cl	18021798	GDXJUTXJDULEIE-FKBYEOEOSA-N	550.792	5.106	10	50	KKCA	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1	20294645	LBNGKWHILJUGKJ-UHFFFAOYSA-N	522.432	6.498	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	98049047	QKUAETQSWNJICT-WOSHRIRTSA-N	632.182	5.495	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1	101124729	NCCDPJWUHMUMFC-CRYHJCRISA-N	540.062	6.345	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Br)ccc4O)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1	248252525	QMCKHKLFKLWQPV-OFNKIYASSA-N	520.210	6.712	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1C	1857799225	RQLRMHWSYKFISX-XWHIBYANSA-N	626.823	6.022	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21	16805541	FDNFTJNQWUYHHY-ANNUQZOISA-N	515.498	6.319	10	50	KKCA	
CN(C)c1ccc(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6ccc(N(C)C)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1	150445943	QXTSRXPTBPJKAM-UHFFFAOYSA-N	692.867	11.059	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	229901119	VWKOHKSEZVOYNU-DTXPUJKBSA-N	529.567	6.151	10	50	KKCA	
CCCCCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3cc(N=Nc4cccc(OC)c4)c4ccccc4c3O)cc2)cc1	254462835	KRQIYWWECCEZCI-UHFFFAOYSA-N	601.747	10.872	10	50	KKCA	
Cc1cc(C)c(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c3noc4c3c2C(=O)c2ccccc2-4)c(C)c1	2896204	YLXOTJRPBKVTCB-UHFFFAOYSA-N	502.614	8.798	10	50	KKCA	
CN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2cc(Br)ccc21	100259820	ZUXYUUCZLKXUSG-VXPUYCOJSA-N	539.517	5.592	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838511	LVIKSPVBHSHAKV-IMRQLAEWSA-N	576.143	7.009	10	50	KKCA	
COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	150653691	HSDUGYIJMAUSEC-QHCPKHFHSA-N	657.628	5.229	10	50	KKCA	biogenic
CC(C)c1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230201474	JGWJPDDLBGMPNF-ZGIBFIJWSA-N	538.087	7.512	10	50	KKCA	
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc1	59826813	PLUCAQITJQEUHC-OEAKJJBVSA-N	523.104	7.069	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1C1CCCC1	2665844	KAANRAUVLNUWST-VEILYXNESA-N	572.155	7.916	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1C	101130015	YAJFIUJHGHBERG-VFCFBJKWSA-N	539.726	7.080	10	50	KKCA	
O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229640681	MTHFDFQUYPGEIC-QKDODKLFSA-N	522.025	6.718	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	408526107	ARCFYUDCVYJQRN-ZYUFIFHTSA-N	857.064	10.057	10	50	KKCA	
CCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)N4CCc5c(c6ccc(Cl)c(F)c6n5C)C4)cc3)nnc2-c2ccncc2)cc1	2325837186	FNKBWKINMSLJRE-UHFFFAOYSA-N	680.209	7.105	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(C)cc4C)c4ccccc43)SC2=S)cc1OC	100871694	ATKFMOOUPUQUJY-DQSJHHFOSA-N	587.723	5.120	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1C	100837097	NCGJGRTUIGKWCF-LWVMSNLTSA-N	553.753	7.989	10	50	KKCA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1	101129425	OLKPQXWRQSRZOH-HZHRSRAPSA-N	531.062	6.047	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccccc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccccc1	101759855	QGCBXNLGDUCARV-ACHIHNKUSA-N	559.621	6.915	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3ccc(OCC)cc32)S1	59829343	HAFBQZAADKKLSJ-UHFFFAOYSA-N	535.709	5.477	10	50	KKCA	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248289675	JXAROBWAIHDHOO-IZEXYCQBSA-N	559.066	5.186	10	50	KKCA	
O=S(=O)(O)c1ccc2cc(N=Nc3ccc(Nc4ccccc4)c4ccccc34)c(S(=O)(=O)O)cc2c1	299888244	BGHIEJHQLIHWPX-UHFFFAOYSA-N	533.587	6.645	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	12614511	HGJHHAYFSRWJBE-OENGVYFNSA-N	519.692	5.954	10	50	KKCA	
CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N/c3ccc(OC)cc3)c2)c(CCCCC)c1	150600027	DDWIKICFKPBVRB-HDAGZQOKSA-N	806.191	10.381	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(C)C	2363236	YEBCLKCDFKQZTJ-QRQIAZFYSA-N	539.726	7.284	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc4ccccc4c3)c3ccc(OC)cc32)S1	8435528	ZGHIEOADCCMRBH-UHFFFAOYSA-N	591.732	6.364	10	50	KKCA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	8456429	AFEBCXQEDIVCCZ-RJGXRXQPSA-N	520.368	5.305	10	50	KKCA	
Cc1ccc(C)c([C@H](C)OC(=O)c2cc(Cl)cc(Cl)c2-n2c(C)ccc2C)c1-c1cc(=O)c2cc(Cl)cc(Cl)c2[nH]1	150346727	QMCMGZMPMFBRBQ-IBGZPJMESA-N	628.383	9.751	10	50	KKCA	
COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	150653435	GUELXRCPQPFYIP-QFIPXVFZSA-N	644.629	5.322	10	50	KKCA	biogenic
O=C(O)CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	101124018	SBDXAKUJZLCFSJ-VFCFBJKWSA-N	583.735	6.965	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(Br)c4)c4ccccc43)SC2=S)cc1	100871986	JZRXWLAUFYQIBB-VHXPQNKSSA-N	578.513	5.514	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2cc(Br)ccc21	100872617	HMYBCDNBBPPJFL-FCQUAONHSA-N	581.598	6.763	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	229623980	MBCLLPFLPMTNMW-CHQNGUEUSA-N	539.587	5.928	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(C)c2)SC1=S	13785551	VLUMALXYADKFFF-BWAHOGKJSA-N	505.709	7.028	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	100837984	YRSPOGJCNFDKPO-SDEVNZIBSA-N	622.193	6.160	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc([N+](=O)[O-])cc1)C1(C(=O)c3ccccc3C1=O)N(c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1	150474017	VQQQAEBHUOQRJB-AJQTZOPKSA-N	649.615	6.732	10	50	KKCA	
Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(N=Nc3ccccc3C)cc2C)C(Cl)(Cl)Cl)c1	254838724	QUULBOXWFUDCQK-QHCPKHFHSA-N	548.927	7.440	10	50	KKCA	
CC(C)(C)c1cc(Cc2ccc(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(O)c2O)cc(C(C)(C)C)c1O	2915201	GZOWLBJDEOAEJO-UHFFFAOYSA-N	546.792	8.881	10	50	KKCA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1F	2533078	FBFGAOZVNNEODO-OYKKKHCWSA-N	503.599	6.527	10	50	KKCA	
CCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc(C)nc4sc5c(c34)CCC5)c2C)cc1	3267704	CCZRUBNHPMCJLF-UHFFFAOYSA-N	505.665	6.048	10	50	KKCA	
CCOCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S	33476181	MSRCFLCPFRHATE-JJIBRWJFSA-N	507.681	5.954	10	50	KKCA	
O=C1N=C(N2CCOCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1	100838937	NHFAKQBUDDZTEZ-IMRQLAEWSA-N	540.620	5.560	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3c(ccc4cccnc34)C=C[C@H]2C12C(=O)c1ccccc1C2=O	230033690	PZCYUVBFWJAFIH-BEJSXWRTSA-N	576.652	6.950	10	50	KKCA	
Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3c(ccc4nc(-c5ccccc5N)sc43)c2O)c(C)c1	257347468	IQFFZAXZJJKKMX-UHFFFAOYSA-N	504.593	6.683	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229895413	AQDSQYYSDDPJTL-QAXCHELISA-N	590.075	6.982	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229909962	FWIGCQTZFMZWGO-WIHCDAFUSA-N	599.639	5.945	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1	100838068	LGJLJMJKJDNPMB-LWVMSNLTSA-N	553.753	7.927	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)SC2=S)cc1	100893053	GDCLTAIXFMUPDL-FCQUAONHSA-N	535.488	6.076	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21	103924752	CNNUDQWMUBHBKD-ZEQKJWHPSA-N	550.250	7.313	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c1	100839782	XHFYBTDCPGLAFB-RRAHZORUSA-N	539.726	7.080	10	50	KKCA	
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c3ccccc32)c1	1835955	INXNYPMQQXUJKN-XDQFEMHDSA-N	513.644	5.313	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(C)c(C)c4)c4ccccc43)SC2=S)cc1OC	100872043	JPEXIMVEEIOQLT-DQSJHHFOSA-N	587.723	5.120	10	50	KKCA	
CC1=NN(c2ccccc2)C(=S)/C1=C/Nc1c(Br)cc(Br)cc1Br	100370453	SORNSTKZKQJTIW-UKTHLTGXSA-N	530.083	6.493	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838496	ADIYEWSCSXBSJO-AHAGTPHESA-N	608.188	8.734	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	230202236	AZMFFYZTDSOXIC-UPRLRBBYSA-N	539.603	5.892	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4ccc(C(=O)OCC)cc4)C3=O)SC2=S)cc1	150470032	CCDOKYSFYPWXHB-QVIHXGFCSA-N	785.004	6.670	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N4CCC[C@H]4c4ncc(-c6ccccc6Cl)[nH]4)CCC5)nn3)c2)n1	2325843516	HREJWOYQHCQERD-HKBQPEDESA-N	690.212	6.032	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(Cl)cc4)c4ccccc43)SC2=S)cc1	100872003	UWGMFEUXTIZBIH-VHXPQNKSSA-N	550.061	5.106	10	50	KKCA	
Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21	100872894	DLWRJLMEKQMCRR-VHXPQNKSSA-N	534.062	5.405	10	50	KKCA	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	102309199	GQSMKOKQWGREIG-RDGOZCQJSA-N	566.854	5.171	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	13800132	LYHARSILSVLPDM-ITYLOYPMSA-N	519.736	7.274	10	50	KKCA	
CCN1/C(=C/C=C\c2n(-c3ccccc3)c3ccc(C(C)=O)cc3[n+]2CCCS(=O)(=O)O)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	150584970	HLJFMQMEINHIQK-UHFFFAOYSA-O	736.874	8.740	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227083431	WOTFNLWOXQSANK-CHQNGUEUSA-N	607.584	6.947	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229892504	QWFNRALNNYFDQR-AWCRTANDSA-N	533.986	6.795	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230201119	SFRXOFUQGUYRFS-YPKYBTACSA-N	543.594	6.459	10	50	KKCA	
Cc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)NC(C)(C)C)c2)cc(-c2ccccc2)n1-c1ccc(F)cc1	1875325144	RUFCJZSJIJXPDX-UHFFFAOYSA-N	523.605	6.060	10	50	KKCA	
Cc1cc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(O)ccc3c2=O)ccc1Cl	1791598	ZXRDJOVEISISLD-UHFFFAOYSA-N	511.968	7.386	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)cc1C	100837480	KVNFBGZMJDRCRF-WOHYNUADSA-N	561.817	8.444	10	50	KKCA	
C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)C1	100839854	MWAOCMKGPYMGNU-PMRZJRRASA-N	552.675	6.960	10	50	KKCA	
O=C(NN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl	2682436	CQOUKKMTXNGUOA-HMAPJEAMSA-N	562.032	5.647	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	2914773	WWYQIDRTRCVVHQ-AZJUONQGSA-N	587.745	6.181	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccs3)c3ccccc32)S1	8951217	CPDGLIIJCBTUAD-UHFFFAOYSA-N	517.675	5.263	10	50	KKCA	
O=C1/C(=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	59821298	PXZIYAPESSFIQZ-UHJXFMSOSA-N	559.738	5.431	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229947595	MWWZEEPKRJMQBE-DCMFLLSESA-N	555.630	6.329	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc(Cl)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(Cl)cc1	253577129	WRKGKFFSFJDRLJ-ZWXJPIIXSA-N	628.511	8.222	10	50	KKCA	
COc1cccc(/C=C2/SC(=S)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)c1	2229592	WXXDXEQSQQUONI-XQNSMLJCSA-N	504.658	6.116	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1C	100836781	BEOANNLJMCXWIC-YQYKVWLJSA-N	613.805	7.488	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1F	2508720	HRJJUBZNXUCIEW-ONUIUJJFSA-N	529.662	6.869	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ccc(OC)cc32)S1	100095945	BWMRILIDTABPFS-UHFFFAOYSA-N	586.669	5.119	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(OC)c(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227244080	DCSGPQSKPVQVDX-CPCREDONSA-N	589.619	6.168	10	50	KKCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2cc(Br)ccc2O)n1	653971	VRRSSQRHDRPWHH-OAQYLSRUSA-N	534.370	5.424	10	50	KKCA	
CCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c4c3C(=O)c3ccccc3C4=O)cc2)cc1	3997676	KMAYQLDLICMCAO-UHFFFAOYSA-N	508.017	7.767	10	50	KKCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(C(C)C)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1	20999129	FMGPHCUJOMWPFL-SMCANUKXSA-N	513.730	5.100	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1C	34105941	OAQAXKGHMFTMEF-BUVRLJJBSA-N	501.633	6.241	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1C[C@@H]1CCCO1	100837979	YFFRHYZWXYNWEI-CGBWALKFSA-N	588.154	7.152	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1	150471509	OMIVEYDFWRGJMD-UHFFFAOYSA-N	650.147	9.169	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	9008226	YSJFSCCEKMWXIN-VHXPQNKSSA-N	523.680	5.222	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCOC)C2=O)cc1	101129009	PEGSZPYSFMELTP-LHLOQNFPSA-N	535.735	6.736	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]12C	253503019	BVLGDALJKFDSIM-NGSOWWBQSA-N	664.927	10.792	10	50	KKCA	
COc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]3c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Cl)c3)CC2)cc1	1857801007	ZIKYDPHRWIOFFS-IZZNHLLZSA-N	543.067	5.662	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	100760170	KONJVISIWJNCQK-NMTARAHESA-N	533.719	6.344	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)cc1	169618215	RVURBOGPHSVYAN-SMIHKQSGSA-N	517.940	5.298	10	50	KKCA	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227237878	PFDFOMFRJAVKCA-AWCRTANDSA-N	551.976	6.935	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	1789749	MXFWJNMFSHEDOS-HAHDFKILSA-N	572.624	5.018	10	50	KKCA	
CCOc1ccc2c(c1)S[C@@H](c1cc(OC)c(OC)c(OC)c1)CCN2Cc1ccccc1Cl	11791258	WNYKRJVAVGGJQI-RUZDIDTESA-N	500.060	7.008	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	100872000	ZYLRBFHEYZFJQX-FCQUAONHSA-N	538.025	5.236	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@@H](C(C)=O)[C@@H](c2ccc(C(F)(F)F)cc2)C12C(=O)c1ccccc1C2=O	229603274	PWNZHMGUKNBWCA-VJGNERBWSA-N	544.529	5.686	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450919	PYEFJHZRNQTAJM-LMVGNEGFSA-N	612.535	5.343	10	50	KKCA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)o1	15723341	PDZGMSGWKKUDPJ-GZTJUZNOSA-N	512.272	5.133	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	59821805	ASCHRUVDIVOANQ-OEAKJJBVSA-N	520.588	5.614	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227246684	ZWCJBOSXMCIJKY-JBOQNHBVSA-N	608.463	6.913	10	50	KKCA	
O=S(=O)(c1ccccc1)[C@@H]1[C@H]2C(=Cc3ccc(N4CCOCCOCCOCCOCC4)cc3)[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@H]1S(=O)(=O)c1ccccc1	257358903	XCSQNPWJNLKJRH-BLDPPGOSSA-N	745.960	5.628	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@@H](C)[C@@H]3CC[C@H]4[C@H]5[C@H](CC[C@]34C)[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@H]5O)CC2)cc1	1857525638	RVTSKFQLHPMWKP-KLDLHJFRSA-N	566.827	5.751	10	50	KKCA	
CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CSc3nc(C)nc4sc5c(c34)CCC5)c2C)c1	3267708	CJMOOYFLSWYWKL-UHFFFAOYSA-N	577.728	6.224	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100526037	XFGRLOAKGNAFFG-VPHSIRQSSA-N	622.574	5.750	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	100871343	IYTJDQNNBKQAMM-CPYLFOLBSA-N	551.753	7.885	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1	6298970	ZSQZLCLFRJRALB-PJIZFRNJSA-N	530.694	6.044	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S	100871575	HSMOBWDFUYUIOJ-ZELGORGJSA-N	535.735	6.077	10	50	KKCA	
Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2	111440837	FXEBNUNYCFOAEN-WYEJZRMESA-N	529.887	7.038	10	50	KKCA	
O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2)c1ccc([N+](=O)[O-])cc1	230008702	XFINGZQEHQEYCI-DRLORSAXSA-N	533.378	6.224	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@@]12C	253611282	ONMZIPMOVQAMQO-XPUGZDCYSA-N	566.694	6.414	10	50	KKCA	
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccc(C(F)(F)F)c1	1218264	AVIWWRLNTXPXJD-NVNXTCNLSA-N	501.349	5.308	10	50	KKCA	
O=C(Nc1cccc(NC(=O)c2cc(/N=N/c3ccc(O)cc3Cl)c3ccccc3c2O)c1)c1ccccc1	4113466	OXWLZJXVQLBAON-XAHDOWKMSA-N	536.975	7.824	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1C	33352691	CEIFHCBXNOLUCS-PXLXIMEGSA-N	507.637	5.312	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccc(Cl)cc1	101133366	UFARQHNQMCGYAC-BHDDXSALSA-N	540.786	5.338	10	50	KKCA	
Cc1cc(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1	101149578	NEOVWBNAXIBNRT-ZAQUEYBZSA-N	638.852	7.502	10	50	KKCA	
CN(C)c1ccc(/C=C/c2cc[n+](CCCNC(=O)c3ccc(C[C@@H]4C#CCCCCC4)cc3)cc2)cc1	101355183	GCBNCNXLERGUMZ-PMERELPUSA-O	506.714	6.157	10	50	KKCA	
Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(N=Nc3ccccc3)cc2)C(Cl)(Cl)Cl)c1	254840311	HPARLGBZJZHQMO-NRFANRHFSA-N	520.873	6.823	10	50	KKCA	
CN(C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)c([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1	254873010	AIZOSPZVQUUBAO-UHFFFAOYSA-N	619.313	5.454	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OC(C)C	12615047	CWUFAKJSUJIGFP-IWVHASBQSA-N	516.667	5.714	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S	16731919	AMGWXVKJCYYGTG-DNTCVELPSA-N	509.535	6.384	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCN(C5CCN(C(=O)c6sc7cc(Cl)cc(Cl)c7c6Cl)CC5)C4=O)nn3)c2)n1	2325844331	FCBWSLVWRWDTJY-VWLOTQADSA-N	726.090	7.073	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	100300040	ZUPGHGKNWSSFJH-ZXVVBBHZSA-N	613.761	6.416	10	50	KKCA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cc(OC)ccc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227234668	WXJRMTAAGUWUDF-CPCREDONSA-N	571.629	6.029	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCC)C2=O)cc1	34106260	IDXIBZINDVCQDK-SZXQPVLSSA-N	533.763	7.890	10	50	KKCA	
CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc(I)cc3)c2)SC1=S	2731810	RMTKMYQXSSZQRR-WQRHYEAKSA-N	511.406	5.100	10	50	KKCA	
CC(C)(C)OC(=O)[C@H](CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1N=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21	223725935	FJYOABRVKHDUNV-WJYGJJSKSA-N	658.708	5.131	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)cc1OC	2533029	DHBCZJWCLAPAFK-MYYYXRDXSA-N	548.089	6.611	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1C	15379110	UFUMLEOFYAUMLS-BWAHOGKJSA-N	502.640	5.329	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)C2=C(c3cccs3)N(C[C@H](CC)CCCC)C(=O)C2=C1c1cccs1	95093181	BTJNHAWTSFHBBN-SZPZYZBQSA-N	524.796	8.049	10	50	KKCA	
COc1ccc(C2=C(C=C3SC(=S)NC3=O)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC	2049286364	TUBMCWFINYNDCB-RUZDIDTESA-N	501.629	5.980	10	50	KKCA	
CN1c2ccccc2Sc2cc([C@]3([C@@]4(c5ccc6c(c5)Sc5ccccc5N6C)C(=O)c5ccc(Cl)cc5C4=O)C(=O)c4ccc(Cl)cc4C3=O)ccc21	2049513520	AIGICXQLVCOSQQ-CXNSMIOJSA-N	781.742	10.793	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)c(C)c1	16701056	GWBOEQOFVSGDKE-ITYLOYPMSA-N	517.720	7.170	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)cc1[N+](=O)[O-]	25581397	XDNWOTUGRFMOEG-LPYMAVHISA-N	508.625	5.703	10	50	KKCA	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1	150343339	KPOPVNQLMNQFPQ-USHMODERSA-N	622.906	7.894	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(Cl)c3)SC2=S)cc1	9295932	XFWDQTNKESZDCA-QRVIBDJDSA-N	500.016	6.468	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCN(Cc5ccccc5)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	100884433	YVBOLTMWBYOHFR-ZXVVBBHZSA-N	581.767	5.035	10	50	KKCA	
O=C1/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(Oc2ccccc2)cc1	253470693	ZJSJHBLXLSETKC-IMRQLAEWSA-N	540.622	7.372	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	8817105	FUBSYJLVZDBOCC-HNHDZATFSA-N	525.671	5.599	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)SC2=S)cc1OC	100870992	HXFOPHSEXXMVAB-VEILYXNESA-N	587.723	6.018	10	50	KKCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(Br)c3)C2=O)cc1	150343121	HLSFDKVTAWHPSJ-RGVLZGJSSA-N	644.272	5.554	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1Cl	2508820	STFOIKQNCAETAX-HAHDFKILSA-N	510.084	6.735	10	50	KKCA	
Cc1cc(NC(=O)Nc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1	256124615	XFUDRSZJCBDNPN-UHFFFAOYSA-N	868.906	8.071	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	100634986	OVBFUOZKUTWIPE-ACRUOGEOSA-N	525.866	5.054	10	50	KKCA	
O=S(=O)(O)c1ccccccc(/N=N/c2ccc(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c2O)cc1	504491991	NLHCDHFHEVPCAY-BIZSUCRNSA-N	580.600	6.700	10	50	KKCA	
CCCC[C@@H](CC)Cc1sc(C[C@H](CC)CCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O	1776010865	DXKAGWWUCATEAS-HZPDHXFCSA-N	602.498	9.628	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	2375417	FVVRFJQVYZSOMP-KDYMBEQYSA-N	505.665	5.708	10	50	KKCA	
CCC(/C=C1\Sc2c(ccc3sccc23)N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551965	BGPHSBZIYDBWTC-UHFFFAOYSA-O	723.987	7.430	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC(C)C)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	29491232	RUFOHHCUCSPAKB-CEUNXORHSA-N	621.788	6.778	10	50	KKCA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)cc1F	2533073	MMQOFGBWRSRTLY-OYKKKHCWSA-N	520.054	7.042	10	50	KKCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S	25581319	QYFLDAHCCMFZTR-PXLXIMEGSA-N	508.625	5.848	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)cc2)cc1	257347557	KXXRNNGEMNIAFA-UHFFFAOYSA-N	668.713	7.854	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	1900104	QWIPKPFWWJFNEK-PGIRIEJUSA-N	517.607	5.144	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)cc1C	16730690	YUSQAUQECDPYBS-IZHYLOQSSA-N	513.644	5.060	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1	101129860	HDQYRXUSEMWDPI-BYNJWEBRSA-N	605.826	8.125	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227237053	YABKFNNYPOYVOH-DTXPUJKBSA-N	564.012	6.804	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)SC1=S	9435942	CMRABDFXXDZDFY-ITYLOYPMSA-N	519.736	7.416	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21	9035536	OIGHBIWWOOXXGQ-SIKLNZKXSA-N	500.190	6.160	10	50	KKCA	
O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	29491862	AVIIXPXBSIPTPV-UHFFFAOYSA-N	554.682	9.286	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)c(OC)c3)SC2=S)cc1OC	100308605	JEFDZOFAWAGQIN-YZSQISJMSA-N	549.670	5.684	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1C1CCCCC1	100838958	LUQJTTNIYGDOHI-CEUNXORHSA-N	569.727	7.791	10	50	KKCA	
COc1cc(C(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)C5=CC[C@]6(C)CCC(C)(C)C[C@@H]6[C@@]5(C)CC[C@H]43)C2(C)C)cc(O)c1O	1772820160	STVINYJTRNLBHC-DFXXWOEKSA-N	592.861	9.453	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C45CCC(C(=O)N6CCN(C(=O)OC(C)(C)C)C[C@@H]6c6cccc(Cl)c6)(CC4)C5)nn3)c2)n1	2325835338	JIRYURFPHYTQRU-FUZJIBERSA-N	713.283	6.953	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)c2cc(Br)ccc21	16730774	CWMRXFYPOVEAJT-MODMUFLJSA-N	523.562	6.774	10	50	KKCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3cccc4ccccc34)C[C@H]2C(=O)NCc2cccnc2)cc1	101072163	JUPXNGKOFHTKOO-NYDCQLBNSA-N	521.709	5.130	10	50	KKCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc4ccccc4c3)C[C@H]2C(=O)NCc2cccnc2)cc1	101075049	XDMJDBBUEJVPDD-CDZUIXILSA-N	521.709	5.130	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@@H](C(C)=O)[C@@H](c2ccc(Cl)cc2)C12C(=O)c1ccccc1C2=O	229638801	NLHCVMVLPUXLBR-VJGNERBWSA-N	510.977	5.321	10	50	KKCA	
Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1/SC(=S)N(CCc2ccccc2)C1=O	25581420	LJTQEHPVYWIYEB-TURZUDJPSA-N	523.727	7.415	10	50	KKCA	
CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1	150437060	PVYJFICRGCBCIP-YTTGMZPUSA-N	631.578	8.787	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCc3ccccc3)nc12	1831456	BWMFZDKIUKOXBJ-QJOMJCCJSA-N	512.660	5.059	10	50	KKCA	
COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)C2C(=O)c3ccccc3C2=O)cc1	100660804	ZTHOOAYERUKBKN-VMPREFPWSA-N	520.581	6.158	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OC(C)C	100838414	DIHHJMHPKMPALM-XYUXXQEKSA-N	553.731	5.023	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229956745	QYQSKAPUHZQMEN-OJDZSJEKSA-N	576.048	6.674	10	50	KKCA	
O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	257347792	UNQKGOZAZKPDEY-UHFFFAOYSA-N	594.583	6.434	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	101136825	SVTOWKUKWKAKSV-OYUWMTPXSA-N	549.966	5.827	10	50	KKCA	
Cc1ccc(S(=O)(=O)Oc2ccc(/N=N\c3ccc(-c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1	150340090	SIGHAVOYMKYMPO-DOJKWAFBSA-N	786.866	9.230	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	150367083	QFELPMNMGFNUIB-ZBVAGJKESA-N	726.693	6.715	10	50	KKCA	
CN1CCN(c2ccc3nc(-c4cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c4)[nH]c3c2)CC1	210411100	LTPQCIXFOJELHJ-UHFFFAOYSA-N	588.801	6.552	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229921954	YTNBWOUSBKXNFJ-UPRLRBBYSA-N	556.058	6.406	10	50	KKCA	
CCC(/C=C1\Sc2ccc3sccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccsc3c2[n+]1CCCS(=O)(=O)O	4551960	MXRTXWKSZCNSHX-UHFFFAOYSA-O	693.961	7.421	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	1900102	QWIPKPFWWJFNEK-OQTLSSFXSA-N	517.607	5.144	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)c(C)c1	16701086	CWSMAWFJVXOBSE-WQUKECCVSA-N	516.667	5.716	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)O	49694485	WILPFKVTYXJQQV-XYGWBWBKSA-N	612.154	5.861	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2912474	CULWGFYPKDYEKG-LMSRTUJASA-N	582.509	5.431	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S	100870735	UAOKVXMOWGQCML-PYCFMQQDSA-N	568.721	5.696	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	100873090	OPQVHWJRGBZLEN-XYZKMYPFSA-N	547.790	7.992	10	50	KKCA	
O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ncc(Cc2ccc(Cl)cc2)s1	969598	BDVJWBLGGQGLRM-UNOMPAQXSA-N	518.060	5.756	10	50	KKCA	
O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	239338898	LJYCMMSCLDWTIY-KDOVTMOGSA-N	500.554	6.196	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)ccc1OCC(C)C	2364253	VKUGHNGDNRTGPQ-QFEZKATASA-N	505.709	6.740	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(C)cc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229922602	SECIOMRKCOQFBK-DCMFLLSESA-N	574.076	7.363	10	50	KKCA	
CN1C(=O)C(=C/C=C\C=C\C=C2N(c3ccccc3)c3ccccc3N2c2ccccc2)C(=O)N(C)C1=O	1775984645	HDOYSEHISGOPNG-XPWJWFAVSA-N	502.574	5.907	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	9348051	CYOJRLPQNMIDOL-FDJRJZQMSA-N	519.692	6.098	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)cc2)cc1	257349233	MPTZYMIJXLJHHT-UHFFFAOYSA-N	684.712	7.560	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1	2915265	CTWJWOWEDWEFDW-BUVRLJJBSA-N	546.479	6.899	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1	100872663	XOGHQYLEISFLOL-ONUIUJJFSA-N	527.671	6.348	10	50	KKCA	
O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	103929969	JUOLCLNTCNALHM-LRLWHOEESA-N	532.884	6.914	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227237895	TYFIRTAJYANBAT-JBOQNHBVSA-N	598.913	8.272	10	50	KKCA	
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(C)c2c1O	257347305	DNQAMZCAUKVKRX-UHFFFAOYSA-N	871.906	7.396	10	50	KKCA	
Cc1ccc(Nc2cc(Oc3c(F)c(F)c(F)c(F)c3F)c3noc4c3c2C(=O)c2ccccc2-4)cc1	2023333	YECKDLOBFULGFS-UHFFFAOYSA-N	508.402	7.579	10	50	KKCA	
Cc1nc(-c2ccc(C)c(S(=O)(=O)Nc3cccc(C(=O)N4CCc5c(c6ccc(Cl)c(F)c6n5C)C4)c3)c2)cs1	2325845103	YSXOKEJVTNIGRR-UHFFFAOYSA-N	609.148	6.710	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1	8914880	FVAQLVZKJWRMEU-KQWNVCNZSA-N	521.664	5.784	10	50	KKCA	
CC(=O)[C@H](/N=N/c1ccc(-c2ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc3cc(C)c(Cl)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1cc(C)c(Cl)cc1C	150348904	BZEUYOGENKVTMW-IEGYEUCUSA-N	754.502	10.561	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)SC1=S	33939163	YMMDIPPCYUNDRK-SVVBGHPLSA-N	505.709	6.966	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229888346	IQFSCGIHGAVKRT-FRXPANAUSA-N	594.038	6.813	10	50	KKCA	
COc1cc(-c2c3cn[nH]c3nc3c2oc2c(O)c(O)ccc23)ccc1OCCc1ccc2c(c1)CCO2	217649976	NTYKEYKWFVWHRJ-UHFFFAOYSA-N	509.518	5.501	10	50	KKCA	biogenic
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227016375	JJWHMQLXDSNJRH-DTXPUJKBSA-N	564.468	7.618	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccccc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227066082	AWRHBMAARCLNFT-JBOQNHBVSA-N	564.012	6.804	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227238207	YCQMEUSGNPYBRH-AWCRTANDSA-N	578.437	6.905	10	50	KKCA	
CCC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O	4081571	RBBBPCYOUGTPNN-UHFFFAOYSA-O	671.908	6.967	10	50	KKCA	
CCOC(=O)c1ccc2c(c1)N(CC)/C(=C\C=C1\SC(=S)N(CCc3ccccc3)C1=O)N2CC	4091426	DLRRUFHLHLXOHV-KZSQTELISA-N	507.681	5.358	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(C)=O)c3ccc(OCC)cc32)S1	13739308	HXMGBUVVXNNRRR-QLYXXIJNSA-N	525.717	6.681	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16667184	OOAFPXPAXSGKSK-MTJSOVHGSA-N	509.521	5.710	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccc(F)cc4)cc3)SC2=S)cc1	100840500	AOLSZKRVNOSAAQ-DXJNIWACSA-N	591.733	7.967	10	50	KKCA	
O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2)c1ccc([N+](=O)[O-])cc1	169616219	XFINGZQEHQEYCI-XLGIIRLISA-N	533.378	6.224	10	50	KKCA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O	6214586	HZZFRVCNZJGCBV-LJQANCHMSA-N	529.920	5.166	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCC[C@H]2[C@H]1c1ccc(N(C)C)cc1	8450938	FBRXBANJMIRPCT-TXFHFXSSSA-N	564.656	6.166	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21	100893595	GCWGXDGNVNLMDC-DQRAZIAOSA-N	529.525	6.190	10	50	KKCA	
O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)/C1=C/Nc1ccc(Br)c2ccccc12	150663621	ROUUAABSZRBUOQ-XQNSMLJCSA-N	649.383	7.411	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	33354256	HUSFIGJETOHCJD-KGENOOAVSA-N	518.576	5.058	10	50	KKCA	
Cc1ccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C(=O)N(c3ccccc3)C2=S)cc1C	150343135	KAKZLJSQHRPMQN-YRRMYEEHSA-N	674.782	9.085	10	50	KKCA	
CC[N+]1=C(/C=C/C=C\C=C2/N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21	238730585	LSISYTNZXRYXJU-UHFFFAOYSA-O	739.941	6.747	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)c6cc7c(-c8ccccc8F)nn(C)c7s6)CC5)no4)nn3)c2)n1	2325847738	PODOCZFOPSPDFQ-UHFFFAOYSA-N	718.819	6.630	10	50	KKCA	
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	2666023	WYVJWQYTEDEZGF-ITYLOYPMSA-N	511.672	6.730	10	50	KKCA	
COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2c(Cl)cccc2Cl)c1O	12372126	HHTMOEGWJVWPCL-UHFFFAOYSA-N	501.409	5.898	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1	34107853	YBUORFIYBWKHBX-CJLVFECKSA-N	507.637	5.394	10	50	KKCA	
O=C1/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC(=S)N1Cc1ccc2c(c1)OCO2	100840113	SNUGMFTZCYJJLN-FCQUAONHSA-N	521.019	5.387	10	50	KKCA	
CC(=O)[C@H](/N=N/c1cc(Cl)c(-c2cc(Cl)c(/N=N/[C@@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)cc2Cl)cc1Cl)C(=O)Nc1ccc(C)cc1C	150348900	GPWXTTPSHZOIKO-IEGYEUCUSA-N	754.502	10.561	10	50	KKCA	in-vitro
COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412209	QFCPZIUPZMNSLL-AREMUKBSSA-N	606.760	5.672	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Br)cc1	2915891	QKDJDWKKKRJTME-UDWIEESQSA-N	514.832	5.341	10	50	KKCA	
CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](NC(=O)CC)C(Cl)(Cl)Cl)cc3)SC2=S)cc1	100241642	SNIQGGJEYLXXHS-DILWRCETSA-N	559.924	6.092	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229942434	RGXKSYTUZULYSX-DCMFLLSESA-N	590.075	6.982	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ccc(C(=O)N5CC=C(c6c[nH]c7cc(F)c(F)cc67)CC5)cc4)nn3)c2)n1	2325845620	MNDKUWUEXXTSQB-UHFFFAOYSA-N	646.702	6.557	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	1835405	ZJGPINOMWRCVGB-OQTLSSFXSA-N	534.062	5.658	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c(C)c1	29061319	WKQFNDFWAIRJHN-UGOBPDKASA-N	579.897	7.040	10	50	KKCA	
Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O	101156913	QDROOGSYBLGICH-BHDDXSALSA-N	550.792	5.106	10	50	KKCA	
CCN1/C(=C/C=C2/CCCC(/C=C/c3sc4ccc(C(=O)OC)cc4[n+]3CC)=C2N(C)C)Sc2ccc(C(=O)OC)cc21	685944381	GETCVDPMYUNWJS-UHFFFAOYSA-N	616.829	7.195	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Br)ccc2O)cc1OC	97976819	VFEIETOQNYMHJI-YADARESESA-N	550.236	6.721	10	50	KKCA	
COc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc2C3=O)cc(OC)c1OC	100690257	JIBOMNMMNQJHTC-UHFFFAOYSA-N	626.618	5.018	10	50	KKCA	
O=C1/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(Br)c(Cl)c1	150386982	VQAWRPOZEBPQSU-UFFVCSGVSA-N	640.762	7.758	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229935109	QLCRHLPOVXWDOY-NHKHRBQYSA-N	582.077	6.735	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2665857	ZEXIJCTZWCBBIC-OYKKKHCWSA-N	562.072	6.058	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1C1CCCC1	100838523	AAKUYBYKSQPGDR-VEILYXNESA-N	555.700	7.401	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1OC	100871651	MOVLOORLKTYTOG-HFTWOUSFSA-N	607.798	7.353	10	50	KKCA	
CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	226979324	GBKKQPUIFLMQLF-JVAFGIKQSA-N	522.428	7.606	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@@H](NC(=O)C2CCCC2)C(Cl)(Cl)Cl)c(C)c1	254438701	CSOFNBXBYDLHKF-OAQYLSRUSA-N	526.921	7.008	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c(C)c1	2374048	LULQMXVSZJQZTR-DCLYXHRQSA-N	539.726	7.599	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCc1ccccc1	100839360	YGSMHWXBINNRBZ-YQYKVWLJSA-N	608.188	8.216	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21	104139342	WAUXDRMTPJUKAE-DENIHFKCSA-N	534.635	6.813	10	50	KKCA	
CN(C)c1ccc(N=Nc2ccc(Br)cc2)c([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1	254573189	OSXUXVDSBHFYRO-UHFFFAOYSA-N	653.212	6.308	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)cc1Br	101129971	ONXFNUXURFZHFO-CIAFOILYSA-N	528.497	6.168	10	50	KKCA	
O=C1c2c(c3c(c4c2C2c5ccccc5C4c4ccccc42)C2c4ccccc4C3c3ccccc32)C(=O)[C@@H]2[C@@H]3C(=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@@H]12)C1c2ccccc2C3c2ccccc21	150655225	ZOWAFPYMJMFZCL-JNPHSNJMSA-N	917.120	14.397	10	50	KKCA	
COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253407584	JZQFDEIQKJMGRB-YTTGMZPUSA-N	628.722	5.001	10	50	KKCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl	2914432	IPPDURYEHLPMPR-BIWBSIMWSA-N	546.092	5.168	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@H]3CC[C@]12C	253503023	BVLGDALJKFDSIM-NPFLPVPUSA-N	664.927	10.792	10	50	KKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(Cl)c(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1	1857524832	WLCRZVDRPJDLCN-UHFFFAOYSA-N	567.093	7.011	10	50	KKCA	
O=C(N[C@H](Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl)Oc1ccc(Br)cc1	4558525	INNDXYQWMURHDN-IBGZPJMESA-N	542.648	7.761	10	50	KKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21	25576994	UBLCMNDKWHWZGA-ZEQKJWHPSA-N	505.799	7.204	10	50	KKCA	
COc1cc([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	229915877	DKXOUUMGFBGWDC-NHKHRBQYSA-N	577.658	6.090	10	50	KKCA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](N[C@H](C)c1ccccc1)c1ccc(N(C)C)cc1	245325672	GYWXPURVSNZRDM-QYGPJXJUSA-N	610.864	10.250	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)SC2=S)cc1OC	97946063	LALNSKBQPRKWKM-HAHDFKILSA-N	541.672	5.437	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC	100731152	XXBJCPKIUIVABD-YADARESESA-N	550.236	6.721	10	50	KKCA	
COc1ccc(CCOc2cccc([C@H](CC(=O)N3CCOCC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)c2)cc1	217841437	KVFFOQRZZFJXMH-NDEPHWFRSA-N	637.685	5.588	10	50	KKCA	biogenic
Cc1ccc2nc(NCc3ccco3)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1	1103787	WSRZCSISCDPSGR-VYVDHXHBSA-N	502.621	5.170	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)Nc3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc32)S1	8395916	MIIPVQPMSRSSSD-UHFFFAOYSA-N	649.859	8.350	10	50	KKCA	
COc1cc(-c2ccc(N=Nc3c(O)ccc4ccccc34)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O	257347640	NPKFSFQEYLFRPM-UHFFFAOYSA-N	729.749	7.995	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1C	27017294	DKAKOZRENDQBAP-AFCGFJAISA-N	502.640	5.326	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(cccc4OC(C)=O)C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229952908	WNASLEVFHMEBMF-WTGSTYHVSA-N	569.613	5.937	10	50	KKCA	
CCOC(=O)CCCCCN1C(=O)/C(=C/C=C2\N(CC)c3cc(-c4nc5ccccc5s4)ccc3N2c2ccccc2)SC1=S	685944247	GKTNQTTVDGVBBV-IZDIRFCDSA-N	654.883	8.650	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ccccc4C(=O)N4C[C@@H](C)C[C@@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)nn3)c2)n1	2325847802	RDJHYZXYCUJBJZ-BMBVOOAPSA-N	697.171	6.600	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCc3ccccc3)nc12	2288367	YYHHEUYYPXLXJS-JHMOUWFPSA-N	526.687	5.620	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)/C=C/c1ccc(OC)cc1	100534230	HJALSARBBKGMKR-XNTDXEJSSA-N	611.763	6.009	10	50	KKCA	
CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	4097344	VHVPQPYKVGDNFY-TUJWMRSMSA-N	705.647	5.577	10	50	KKCA	aggregator,biogenic,fda
CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(C(O)(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)s2)cc1	100052783	ONXGOIOSZLQULW-UHFFFAOYSA-N	620.863	6.581	10	50	KKCA	
O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838482	JECVDRCZGBGJCV-ONUIUJJFSA-N	573.671	6.323	10	50	KKCA	
NS(=O)(=O)c1ccc(-n2c(-c3ccccc3)c3c(c2-c2ccc(Cl)cc2)C(=O)c2ccccc2C3=O)cc1	2927625	MFBORAGZRHIFSQ-UHFFFAOYSA-N	539.012	5.888	10	50	KKCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1cccc2ccccc12	150343260	IIKUKILDEJTNLE-AFUMVMLFSA-N	632.454	6.315	10	50	KKCA	
COc1cc([C@@H]2[C@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	230200596	QMIRKCGRCLXIEP-VJGNERBWSA-N	544.003	5.388	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4CCCN4CC4(CC(=O)N[C@@H](c5ccccc5)c5ccc6nc(C(F)(F)F)[nH]c6c5)CC4)nn3)c2)n1	2325847964	XAYGBEIQOFUYJZ-WLFXDIPCSA-N	764.857	7.256	10	50	KKCA	
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)SC2=S)cc1	2678425	ACOUUVNZUQEIOA-XYGWBWBKSA-N	538.698	6.319	10	50	KKCA	
CCC1=NN2C(=N)/C(=C/c3cc(I)c(OCCOc4ccc([C@H](C)CC)cc4)c(OC)c3)C(=O)N=C2S1	150455457	DCDSXHJRTSCBHA-LPNYDJGQSA-N	632.524	6.300	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)c(C)c1	2671941	IKZZNHHDHCJQQM-AFCGFJAISA-N	502.640	5.326	10	50	KKCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	101129907	BEOBRONTIUHHQH-PXLXIMEGSA-N	542.524	6.702	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2cccc(OC)c2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229904205	ZQDDTMWRHJUJMG-QAXCHELISA-N	573.620	6.549	10	50	KKCA	
Nc1ccc2c(O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)cc5S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1	257347563	LBGIGKKBCWDMBD-UHFFFAOYSA-N	619.637	6.824	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)c(C)c1	2520465	CWSMAWFJVXOBSE-RLWITGEDSA-N	516.667	5.716	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccc(F)cc3)c3ccccc32)S1	6190992	YBGMSFKMFUYVDN-UHFFFAOYSA-N	559.662	5.106	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N7CCOCC7)cc6)CCC[C@H]5[C@@H]4c4ccc(N5CCOCC5)cc4)cc3n2)cc1	8450904	PVTAFULPXLMJGV-YFHCHTTNSA-N	789.903	8.649	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	100837859	NZKQZMOGGYIQFM-ZTUOXYGRSA-N	551.734	5.858	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838494	JZVHTRUJFWBLCM-BRPDVVIDSA-N	571.743	8.039	10	50	KKCA	
CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(NC(=O)C3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)c(C(C)(C)CC)c1	150395605	NBHIYQSIJRMLOI-UHFFFAOYSA-N	672.053	8.771	10	50	KKCA	
O=C(c1ccccc1)N1c2ccc(Br)cc2[C@@H]2C=CC[C@@H]2[C@H]1c1ccc(Br)cc1	245238486	QPHZWGFJQIJOCO-ZFGGDYGUSA-N	509.241	7.273	10	50	KKCA	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@@H]3OCC=C(C)C	2332925049	GCQRMAWIXNXDSJ-CEWIPMDDSA-N	547.696	5.183	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c1	2364763	NOGZRVGYUOKWIY-HMAPJEAMSA-N	507.637	5.312	10	50	KKCA	
COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1	100833351	CUXQMUXMNKAQPA-WTRUXQSKSA-N	536.872	6.523	10	50	KKCA	
Cc1ccc(C)c([C@@H](C)OC(=O)c2cc(I)ccc2-n2c(C)ccc2C)c1-c1cc(=O)c2cc(I)ccc2[nH]1	150346732	XICWTCSBDFDILG-OAQYLSRUSA-N	742.395	8.347	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	150491022	KUTDMRBHSROZAM-RQZHXJHFSA-N	647.741	6.858	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	227083987	ZWAAKBJIFINYEA-JBOQNHBVSA-N	592.464	7.213	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(-c5ccccc5)cc4)C(=O)[C@H]23)cc1	100516932	ZJXSZRZUIHMEJF-KCHLEUMXSA-N	513.549	5.357	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c3ccccc32)cc1	100839865	JZWFSJWDTRWLBR-AJYIMBPMSA-N	571.680	5.181	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)SC2=S)cc1OC	101129467	LSQAOWHPONQSNK-YZSQISJMSA-N	545.661	6.140	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2C)SC1=S	9166693	SIMNBLHTCHUJGJ-UGHLTKRUSA-N	519.736	7.274	10	50	KKCA	
COc1cc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	229934898	YGBJCZKRUJLZRA-IARZGTGTSA-N	586.084	6.414	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C)c1	238899901	HGADEBALAIOLJC-QHCPKHFHSA-N	548.927	7.060	10	50	KKCA	
O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13	100028206	UGCDBQWJXSAYIL-UHFFFAOYSA-N	511.320	5.447	10	50	KKCA	in-vitro
CCOc1cc(Br)c(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OC	3667486	RAOUCEZBLFIFRI-UHFFFAOYSA-N	537.435	5.605	10	50	KKCA	
CCOc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)ccc1O	4195873	SYGHMWMQMAZMDJ-STZFKDTASA-N	546.446	6.511	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	100270892	RLSAECYPWHXJRG-FYJGNVAPSA-N	542.469	6.457	10	50	KKCA	
O=C(N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	100832906	BJQZXUJQKBDZNV-BKWYIPCTSA-N	551.843	6.423	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1C	100838403	KJFBMTUVFJTOKF-CEUNXORHSA-N	585.751	6.708	10	50	KKCA	
Nc1ccc(Oc2cccc(C3(c4cccc(Oc5ccc(N)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1	4558584	ZYJBYGKNZDCBIT-UHFFFAOYSA-N	532.643	8.799	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2920244	TXUIXKLPEYWXEA-LAUBZIAYSA-N	588.129	5.097	10	50	KKCA	
CCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	35241591	UBUYUSHFDQFNFQ-PTGBLXJZSA-N	518.708	5.073	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Br)c1OCCOc1cccc(OC)c1	97966215	OBBAIQJEOFRXNW-DEDYPNTBSA-N	538.485	5.535	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c3ccccc32)cc1	100870821	TWEXFPWZUXKHCR-VHXPQNKSSA-N	534.062	5.405	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229912301	RPDXZPJKOADMGC-DCMFLLSESA-N	555.630	6.329	10	50	KKCA	
CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1	1857524923	CWIVQPQXEULQCF-UHFFFAOYSA-N	504.594	5.740	10	50	KKCA	
CCOc1ccc([C@@H]2C3(O[C@@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	33353560	NAXLMQXYXIDFAB-UCGGBYDDSA-N	563.005	6.477	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	150399600	SHCONSWWUIRGKJ-GIBOGKFOSA-N	671.860	9.054	10	50	KKCA	
COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O	169716132	UOZNTABONQLAPW-VHJMTFITSA-N	876.834	6.309	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227067116	PJTJSUNMKHTQQS-NHKHRBQYSA-N	551.976	6.935	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)SC1=S	2228456	BURMZVPGDBBIPN-UQQQWYQISA-N	505.709	7.026	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1Cc1ccco1	100837898	AKIRTHMUHBVNAB-QRQIAZFYSA-N	584.122	7.766	10	50	KKCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)cc1	150343305	JRLBUXCPRRLTMX-YBFXNURJSA-N	664.237	5.450	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227070181	QWFKXRMSQNCQPN-NXCFDTQHSA-N	564.896	7.695	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@H]2[C@@H]1c1ccc(N2CCOCC2)cc1	8450949	FQUPZPYBZQXDJO-IGSHVADMSA-N	648.730	5.707	10	50	KKCA	
Nc1ccc(Oc2ccc3nc(-c4ccc(C(=O)c5ccc(-c6nc7cc(Oc8ccc(N)cc8)ccc7nc6-c6ccccc6)cc5)cc4)c(-c4ccccc4)nc3c2)cc1	150407054	WKYVZUQWRROHFW-UHFFFAOYSA-N	804.910	12.221	10	50	KKCA	
CCCCOCCOc1c2c(cc3c1ccc1ccc4c(OCCOCCCC)c5c(cc4c13)C(=O)[C@@H]1CC3=C(C[C@@H]1C5=O)CS(=O)(=O)C3)C(=O)[C@@H]1CC3=C(C[C@@H]1C2=O)CS(=O)(=O)C3	150662147	KQUKXZZRKPJMMQ-AJWAGCPHSA-N	909.088	7.798	10	50	KKCA	
CCOc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)c(C)c3)cc2C)cc1	95669664	UPWKNFZOZGYCQR-WXBFSDFVSA-N	660.730	8.552	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1	101129431	AOVNXQWQNCNTTG-LFVJCYFKSA-N	561.088	6.138	10	50	KKCA	
O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc(-c2ccccc2)cc1	217416659	ZSHLXESIJVZZBW-DMBDEWFESA-N	530.580	7.128	10	50	KKCA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](N[C@H](C)c1ccccc1)c1ccc(N(C)C)cc1	245325667	GYWXPURVSNZRDM-AXEJKTAASA-N	610.864	10.250	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4C[C@@H](C(=O)N[C@H](C)Cc5ccc(N(C)C)cc5C)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325874935	BQXZIWDFSBPOFF-ISXOHIFFSA-N	683.858	5.492	10	50	KKCA	
CCC(/C=C1\Sc2c(sc3ccccc23)N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O	4551974	KGWJDAIKPRHBOX-UHFFFAOYSA-O	687.932	7.360	10	50	KKCA	
CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN2CCC(C)CC2)c1O	25582180	JAZAAKBBVUSWAZ-UHFFFAOYSA-N	527.543	6.290	10	50	KKCA	
O=C1N=C(N2CCCCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1	100838905	WLIKRNXEIQVZKT-USHMODERSA-N	538.648	6.714	10	50	KKCA	
O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100838950	LRIRBZWSYVSSSL-XYGWBWBKSA-N	576.099	6.448	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c([N+](=O)[O-])c2)SC1=S	101129523	NXBYVGDWORNZAI-ZFOBRQHDSA-N	564.733	7.264	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229910012	PZOLZTXIMPXAJR-DCMFLLSESA-N	590.075	6.982	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229922062	HXKDIVHBNWKENG-OJDZSJEKSA-N	560.049	6.973	10	50	KKCA	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2	111440589	PCPKKVMWYBGMHW-GAKIBJFNSA-N	529.887	7.038	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2cccc(OC)c2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229898346	FNNMFLIMTWLGAZ-DCMFLLSESA-N	590.075	7.064	10	50	KKCA	
COc1ccc(-c2oc3c(=O)c4c(O)c(O)c5oc(-c6ccc(OC)cc6)c(CC(=O)O)c5c4ccc3c2CC(=O)O)cc1	1848443507	XFTHXUTZCLUGNE-UHFFFAOYSA-N	596.544	5.709	10	50	KKCA	
CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(N)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1	4016298	IRSKGCDDLMCVBY-UHFFFAOYSA-N	582.785	8.884	10	50	KKCA	
CN(C)c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1	25578536	MBBQXROXFPTUOS-ISKFKSNPSA-N	517.254	7.064	10	50	KKCA	
Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)cc1	100837419	IZTIQURTMOVTGS-VQNDASPWSA-N	598.772	8.461	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	100840430	KLBSPANXECQYDR-IMRQLAEWSA-N	543.689	7.259	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)C(CSc2ccc(Cl)cc2)=NN1c1ccccc1	150398973	LKDQMMWIAFCKFI-GMEAVFFOSA-N	687.652	10.004	10	50	KKCA	
O=C1C[C@@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	217786739	LBMMFSKGSSXHGA-QFIPXVFZSA-N	594.572	5.280	10	50	KKCA	biogenic
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)cc1F	16730089	WQQZSCNOCCYLQY-KQWNVCNZSA-N	511.644	5.705	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccc(OC)c(OC)c1	100366747	YAXCKFVXULWEHB-UHFFFAOYSA-N	615.751	5.618	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838051	DTQCPZWQCLZPKL-BRPDVVIDSA-N	588.198	8.553	10	50	KKCA	
Cc1ccc(C)c([C@H](C)OC(=O)c2cc(I)ccc2-n2c(C)ccc2C)c1-c1cc(=O)c2cc(I)ccc2[nH]1	150346735	XICWTCSBDFDILG-NRFANRHFSA-N	742.395	8.347	10	50	KKCA	
O=C1c2cccc3c2C(=O)c2c(cccc21)OCCOCCOc1ccc2ccccc2c1-c1c(ccc2ccccc12)OCCOCCO3	150361398	BTGQLABSOYZCLX-UHFFFAOYSA-N	666.726	7.698	10	50	KKCA	
COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263587138	CQVNNDKJMIFVBA-NRFANRHFSA-N	551.680	5.512	10	50	KKCA	
CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2704636	NYLSANIRZDJPJU-QQXSKIMKSA-N	529.662	6.867	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)ccc1OCCC(C)C	100838589	MYRUFXRRKZOWKR-WFZBXURCSA-N	544.721	6.352	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229892327	BCEAGWKEALXRHU-NHKHRBQYSA-N	533.986	6.795	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	100840410	OLWQVBVNKMVJRN-ONUIUJJFSA-N	545.661	6.105	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1OC	100872216	GOLXMGQXUFYRAD-SGEDCAFJSA-N	587.723	5.120	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	101131129	MXFWJNMFSHEDOS-HZHRSRAPSA-N	572.624	5.018	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)C6(NC(=O)Cc7c[nH]c8ccccc78)CCCC6)CC5)no4)nn3)c2)n1	2325832150	ACPIKPLQYYADCB-UHFFFAOYSA-N	728.858	5.715	10	50	KKCA	
Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(O)c(O)c2)cc1	2368884	OBDULIDEUMLMLL-GDLZYMKVSA-N	526.600	6.696	10	50	KKCA	aggregator
Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c1	16730343	BHVIEUXGTDBWPR-IZHYLOQSSA-N	513.644	5.060	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@H]3CC[C@]2(C)C1	253387757	KBYILHOJMPSPJO-ANVSRZALSA-N	678.954	11.182	10	50	KKCA	biogenic
COC(=O)c1c(C)sc(C(C(=O)c2ccc(Cl)s2)c2sc(C)c(C(=O)OC)c2O)c1O	12372122	DWRSXTFRUXLFMH-UHFFFAOYSA-N	501.003	5.141	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OCCC(C)C	100838590	MYRUFXRRKZOWKR-LIFFMEMSSA-N	544.721	6.352	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229887529	WYJSMSJYDNKOML-YPKYBTACSA-N	578.039	7.194	10	50	KKCA	
O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229895475	OSJQKAJNMNUQNF-NHKHRBQYSA-N	533.986	6.795	10	50	KKCA	
Cc1nn(-c2ccccc2)c(O)c1[C@H](c1cc(Cl)cc(Cl)c1O)c1cnn(-c2ccccc2)c1O	1776111176	CZXXIMBTJKXEPP-HSZRJFAPSA-N	507.377	5.970	10	50	KKCA	
CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cc(I)cc(I)c1O	2053540855	HVMKEYUPSKZCHN-UHFFFAOYSA-N	617.181	5.342	10	50	KKCA	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C	2332925048	GCQRMAWIXNXDSJ-AAVCOGRWSA-N	547.696	5.183	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)cc3)c3ccccc32)S1	97968834	OVKGIXJBJJZVSR-NTCAYCPXSA-N	567.710	5.610	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c1	100840485	LOUPJNCCZHYKGA-XHPQRKPJSA-N	563.745	6.873	10	50	KKCA	
O=C(O)c1ccc(COc2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)cc2I)cc1	150389002	CETSLQWKLDJFMS-UFFVCSGVSA-N	686.774	7.390	10	50	KKCA	
COc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl	163483277	SMAXAURWBOZBCH-OJLQRUNKSA-N	633.719	9.842	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc([N+](=O)[O-])cc1	224675971	VQQQAEBHUOQRJB-ROJLCIKYSA-N	649.615	6.732	10	50	KKCA	
Cc1cc(-c2ccc(N=Nc3c(N)c(C)cc(S(=O)(=O)O)c3N)c(C)c2)ccc1N=Nc1c(N)c(C)cc(S(=O)(=O)O)c1N	257347346	FPRRTQFUCIKTDQ-UHFFFAOYSA-N	638.732	6.240	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2987400	FOJMUDQINUNDST-BIWBSIMWSA-N	562.091	5.086	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(OC)cc3)c3ccc(OC)cc32)S1	8425553	UMXKXHUASOSITL-UHFFFAOYSA-N	571.698	5.219	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1C	100839475	AWVKDTJLCOIRPD-COEJQBHMSA-N	591.136	8.088	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1	101128934	XLXPESAHHMSRQS-AWSUPERCSA-N	627.832	7.960	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(C)c(C)c4)c4ccccc43)SC2=S)cc1	100893640	GOWUWVIIKITNQR-RQZHXJHFSA-N	557.697	5.111	10	50	KKCA	
CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(I)c1OCc1ccc(I)cc1	150627720	IHQDPMNOPUHPCY-YVLHZVERSA-N	637.302	5.705	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229953346	NRYGWLVYVALYTD-OJDZSJEKSA-N	576.048	6.674	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@@H](c1ccc(Cl)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(Cl)cc1	253577128	WRKGKFFSFJDRLJ-ROJLCIKYSA-N	628.511	8.222	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)ccc1OCC(C)C	100871831	JMAXMEUETZQQHO-IWIPYMOSSA-N	535.691	5.949	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2cc([C@@H]3CCC(=O)C3)c(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1	4647592	YDOSWXQZRWUXSD-OAQYLSRUSA-N	548.686	5.895	10	50	KKCA	
CC(/C=C1\SC(N2CCN(C3=NC(=O)/C(=C\C(C)=C\c4ccccc4)S3)CC2)=NC1=O)=C\c1ccccc1	6191747	LXROTHQJSCFGFX-LTXNYHMTSA-N	540.714	5.838	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	229623951	MBCLLPFLPMTNMW-YPKYBTACSA-N	539.587	5.928	10	50	KKCA	
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(CN2c3ccc(OCC)cc3C(C)=CC2(C)C)cc1	2289142	SERVRFVGYRYWRA-UHFFFAOYSA-N	536.760	8.888	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1F	2508721	UVIJLWQTKZFRAH-UQQQWYQISA-N	521.683	7.001	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c2cc(Br)ccc21	16731931	FCNXUVMGQBTRBM-MRCUWXFGSA-N	515.498	6.066	10	50	KKCA	
O=[N+]([O-])c1cc(Br)cc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1O	36033887	UXTIGHMSUYKIQI-RUZDIDTESA-N	503.352	6.496	10	50	KKCA	
COc1ccc(-n2c(C)cc(C(=O)CSc3nc4sc5c(c4c(=O)n3-c3ccccc3)CCC5)c2C)cc1	3220206	ARAAWZKPJWJSBW-UHFFFAOYSA-N	541.698	6.327	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21)Nc1cccc(Cl)c1	100871305	HHJCIYHDAKTHSE-FCQUAONHSA-N	554.480	5.750	10	50	KKCA	
CN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)SC1=S	150476276	XNQJEBKMGSUQTO-NVNXTCNLSA-N	672.145	6.068	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCN(C5CCN(C(=O)c6cc(-c7ccc(Cl)s7)nc7ccccc67)CC5)C4=O)nn3)c2)n1	2325845041	XMVWBHAVAINXOQ-JGCGQSQUSA-N	734.286	6.828	10	50	KKCA	
Cc1cccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)c1	680211	CKIBJDIKDWCVEN-SUYBVONHSA-N	577.430	6.496	10	50	KKCA	
Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@H]2[C@H]1c1ccc(N2CCOCC2)cc1	8450942	SEZBQIVMXUPAFS-VLBVFKKOSA-N	583.758	5.562	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	9066564	AXYGBZATPDFSGW-BWAHOGKJSA-N	521.708	6.202	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)cc1C	100837479	KVNFBGZMJDRCRF-APBDUYOPSA-N	561.817	8.444	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc(Cl)cc3)cc1)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	150386690	BKRVQIIHAFWDFT-VJGNERBWSA-N	628.862	6.590	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Br)ccc4O)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC	239432912	WWHNLQSYMLAGRU-DVECYGJZSA-N	515.791	6.068	10	50	KKCA	
CCCC[C@H](CC)Cc1sc(C[C@H](CC)CCCC)c2c1C(=O)c1c(-c3cccs3)sc(-c3cccs3)c1C2=O	1857775450	CHHDMAXVJHPGNT-SZPZYZBQSA-N	608.960	11.560	10	50	KKCA	
O=C1/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	101130548	FZTLKMHVDQZQQX-HKOYGPOVSA-N	542.686	5.148	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)CSc1nc2ccccc2o1	150440754	RMOYGOHFEZDPFB-UHFFFAOYSA-N	642.802	6.220	10	50	KKCA	
CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c(O)nc(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O	1857795452	CSFKWVYTOSXQPC-UHFFFAOYSA-N	550.659	5.534	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S	100872208	KSDUIMAJNSFLKM-ZLWNKQBNSA-N	535.735	6.077	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl	101142697	ZHLMLDWNAFNFSN-PWRODBHTSA-N	526.759	5.342	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	100871344	IYTJDQNNBKQAMM-CCPXZDFDSA-N	551.753	7.885	10	50	KKCA	
O=C(Nc1ccc2cc(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N\c3ccc4cc(S(=O)(=O)O)ccc4c3)c(S(=O)(=O)O)cc2c1	257347846	VZXOULZAUPQVKM-BQBHGHGCSA-N	826.847	9.067	10	50	KKCA	
O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)C1c1ccccc1	3154914	PVCMLHCBZIFQCY-UHFFFAOYSA-N	537.827	5.899	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227016356	JJWHMQLXDSNJRH-JBOQNHBVSA-N	564.468	7.618	10	50	KKCA	
CN(C)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[n+]2Cc2ccc(Br)cc2)cc1	1775971521	RUVSZELTDVBNER-UHFFFAOYSA-N	704.324	9.880	10	50	KKCA	
CCOc1ccccc1-n1c(-c2ccccc2)c2c(c1-c1ccc(Cl)cc1)C(=O)c1ccccc1C2=O	1843374	HXMZFGHYNUEZMA-UHFFFAOYSA-N	503.985	7.639	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccccc1Cl	101124726	MIFWFYZFGQQSRD-CRYHJCRISA-N	540.062	6.345	10	50	KKCA	
O=C(c1ccccc1)c1cc(Cl)ccc1Nc1nc2ccc(Cl)cc2c(-c2ccccc2)c1Cl	2811575	MKVIIGNVKDQEIU-UHFFFAOYSA-N	503.816	8.837	10	50	KKCA	
CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)cc(I)c1OC	2915987	PIICNXWVPADLNM-RIYZIHGNSA-N	542.782	5.024	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4C)c4ccccc43)SC2=S)cc1	16731651	LCULSGOATCWSRH-IZHYLOQSSA-N	513.644	5.060	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)c2cc(Br)ccc21	100893208	YEZMWNCWIZSEKS-KTVWJZFRSA-N	537.589	7.164	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	150386693	BKRVQIIHAFWDFT-QKDODKLFSA-N	628.862	6.590	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1	248186453	HWSFNMLIXJHTLK-REWPJTCUSA-N	520.210	6.712	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	1857777415	ARCFYUDCVYJQRN-DJRNHQNUSA-N	857.064	10.057	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229892094	MQMLLOQHGVVIBT-YPKYBTACSA-N	576.048	6.674	10	50	KKCA	
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1	33358377	WDAMFBKRXBJSOB-YBEGLDIGSA-N	575.169	5.884	10	50	KKCA	
CCC(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)O	100292078	GHSAHMUBUSCXSC-UHFFFAOYSA-O	611.809	5.000	10	50	KKCA	
CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1	254520497	GKFRFXGNFWGAEB-DHUJRADRSA-N	806.191	10.291	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	16805378	ABLHOWNUBBODNK-ULJHMMPZSA-N	509.672	6.859	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(-c3ccccc3)cc1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	101076139	NPUGASPDXRYGGI-VJGNERBWSA-N	533.967	5.702	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229908910	LNGOJRBOVGDPMW-ZGIBFIJWSA-N	582.077	6.735	10	50	KKCA	
CN(C)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[n+]2C2CCCCC2)cc1	1775971511	RDHFCCSGYUCAAQ-UHFFFAOYSA-N	617.449	9.575	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4C[C@@H](C(=O)N[C@@H](C)Cc5ccc(N(C)C)cc5C)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325874937	BQXZIWDFSBPOFF-PKLKWBPYSA-N	683.858	5.492	10	50	KKCA	
CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc23)CC1	22451250	NAOBZXUPMGUBDO-UHFFFAOYSA-N	527.337	5.210	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(C[C@@H](CC)CCCC)C(=O)C2=C1c1ccc(Br)s1	150339580	JVVGLKKTAZYUQU-PMACEKPBSA-N	682.588	9.574	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12	229892310	RWSVSQFDSVZUJJ-AWCRTANDSA-N	549.548	7.022	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229928835	RTFOKEKRKGDUTN-QAXCHELISA-N	555.630	6.329	10	50	KKCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c4ccccc34)[C@@H]21	888090666	NGMADNDNAQZGQZ-WJOKGBTCSA-N	602.657	5.707	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4cccc(Cl)c4Cl)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450918	PYEFJHZRNQTAJM-JYXZFHPPSA-N	612.535	5.343	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21	16732218	AQNHJWFMWQGQKE-MRCUWXFGSA-N	515.498	6.148	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S	100871690	KFWCFAMMSZLFPE-ZELGORGJSA-N	535.735	6.077	10	50	KKCA	
Cc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4S(=O)(=O)O)c2C3=O)c(S(=O)(=O)O)c1	4261884	YFOWXMVHAZEPQT-UHFFFAOYSA-N	578.624	5.059	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)Nc3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc32)S1	8456479	JTFOINSMLNLRRV-IHFXRMRWSA-N	681.948	10.724	10	50	KKCA	
CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	13893973	PNXMDYKUROVBPO-IWIPYMOSSA-N	506.605	5.974	10	50	KKCA	
O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1CCc1ccccc1	100893032	ILGYKRMTTXROAA-FCQUAONHSA-N	535.488	5.810	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@]4(O)CCN(C(=O)c5oc6cc(Cl)ccc6c5-c5ccccc5)C4)nn3)c2)n1	2325835479	MIKXWHVCEQDHDN-DHUJRADRSA-N	650.139	6.164	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)NCc4csc(-c6cc7ccccc7o6)n4)CCC5)nn3)c2)n1	2325848875	UTWOTVUQQMXLRS-UHFFFAOYSA-N	672.775	5.811	10	50	KKCA	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)SC2=S)cc1	1206673	SLQPFCLOXWLZOH-ZSOIEALJSA-N	501.221	5.332	10	50	KKCA	
O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	100840506	LAVAZLJZWCTFBF-USHMODERSA-N	601.725	7.104	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	150367087	QFELPMNMGFNUIB-ZZXMARCTSA-N	726.693	6.715	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229974407	BHYXAQRVGNKHBF-NHKHRBQYSA-N	547.632	6.082	10	50	KKCA	
O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)C1=S=C2N(Cc3ccccc3)c3ccc(Cl)cc3N2C1=O	334157774	XAWJTZOGJUETEB-UHFFFAOYSA-N	629.594	7.113	10	50	KKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2668331	IHXMKHGOADMGDO-XIAMHYJPSA-N	543.689	7.257	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837887	XBJFTYHQYVSFJW-USHMODERSA-N	574.171	8.163	10	50	KKCA	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(C(=O)O)c(O)c3)c(C)c2)cc1C	150663572	FROSUKFXJCKQMF-KZXLLFFESA-N	626.651	6.911	10	50	KKCA	
COc1ccc(N2CCN(C(=O)[C@H]3C[C@@H]3c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Cl)c3)CC2)cc1	1857801008	ZIKYDPHRWIOFFS-UIOOFZCWSA-N	543.067	5.662	10	50	KKCA	
O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1Cc1ccco1	1831262	BAFSVGXDMXDDOZ-VXPUYCOJSA-N	511.422	5.361	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1	4426400	MNADGXFMBBHSAF-PGMHBOJBSA-N	517.072	5.917	10	50	KKCA	
O=C1/C(=C\c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	59821302	PXZIYAPESSFIQZ-JKCLZIJQSA-N	559.738	5.431	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229951675	QMYVORMYUDWLMK-YPKYBTACSA-N	576.048	6.674	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c(C)c1	29061313	WKQFNDFWAIRJHN-MWDFCAMCSA-N	579.897	7.040	10	50	KKCA	
COc1ccc(CN2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@@H]3CCCN(C)C3)C2)c(O)c1	67714334	LRFRGSMUTDNFCN-OAQYLSRUSA-N	523.073	5.836	10	50	KKCA	
O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100839362	GTQVUMZRSMCYQF-USHMODERSA-N	618.180	7.618	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1C	100893643	GVLWMDLTJOABCM-ZIADKAODSA-N	607.798	6.456	10	50	KKCA	
CCOc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(O)ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)c(C)c3)cc2C)cc1	257347793	UPWKNFZOZGYCQR-UHFFFAOYSA-N	660.730	8.552	10	50	KKCA	
COc1cc(NC(=O)[C@H](/N=N/c2ccc(-c3ccc(/N=N/[C@H](C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	150344485	NKXPXRNUMARIMZ-SHOFVKSGSA-N	818.498	9.362	10	50	KKCA	in-vitro
CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551972	RVZDYWTWDTXUDJ-UHFFFAOYSA-O	702.343	6.868	10	50	KKCA	
Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc(Oc5ccc(-c6nc7cc(Oc8ccc(N)cc8)ccc7nc6-c6ccccc6)cc5)cc4)nc3c2)cc1	97976897	UTJKTTISSRAGDS-UHFFFAOYSA-N	792.899	12.782	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1Cc1ccccc1	100838771	MQOOBKZJUOPOKC-COEJQBHMSA-N	559.716	7.520	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N[C@H](Cc4ccccc4)c4nc6ccccc6s4)CCC5)nn3)c2)n1	2325844035	XCFDZMZKVKLOOE-GDLZYMKVSA-N	696.841	6.335	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S	8772183	LRKHITZLGVHXKU-SOSVVEOHSA-N	533.763	7.744	10	50	KKCA	
O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2O)C(=O)N1c1cccc2ccccc12	136131270	SWBPFEITFKORFY-CCDWMCETSA-N	515.363	5.359	10	50	KKCA	
O=C(O)CCCCCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)[C@@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150370121	HXSDFCKKOUCOIZ-KQQWEVJHSA-N	912.212	10.154	10	50	KKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(Br)c3)SC2=S)c1	1118986	SBQZFYGUYJOAMU-UNOMPAQXSA-N	500.395	5.976	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1OC	101129664	UASFJMYIJBCFRQ-YZSQISJMSA-N	572.668	5.909	10	50	KKCA	
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)[C@@](C)(CCCC(=O)O)c2cc(S(=O)(=O)O)ccc21	60272894	TVSAPEPZMYLQTC-PMERELPUSA-O	617.766	5.069	10	50	KKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(C)c(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1	1857524824	REIVJOKIIWKOLH-UHFFFAOYSA-N	546.675	6.666	10	50	KKCA	
CCOc1cccc2c1N(C(=O)c1ccc(F)cc1)C(C)(C)C(=S)C2=C1SC(C(=O)OC)=C(C(=O)OC)S1	8386569	GCUQQTIJNFFSLI-UHFFFAOYSA-N	573.689	5.740	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S	33660679	OMEQYPNECLHHHM-AFDYPQSWSA-N	519.736	7.356	10	50	KKCA	
CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	94303220	OZFUEQNYOBIXTB-LSXZUQMCSA-N	741.960	7.188	10	50	KKCA	in-vitro
O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1Cc1ccccc1	100893187	YDPXZWKKVANCMV-DQRAZIAOSA-N	521.461	5.768	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229893310	QWLRAMATASVKNB-VJGNERBWSA-N	556.058	6.406	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@]12C	257356130	GBQFJPXLAGBBBW-OIEGNDGASA-N	802.920	8.846	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4C[C@H](C(=O)NCc5oc6ccc(Cl)cc6c5-c5ccccc5)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325843482	GRSGDBINJKJCJQ-GMCHKSTQSA-N	749.272	7.754	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1F	97996165	SAPMKOHCMNSIPK-UHFFFAOYSA-N	573.689	5.740	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871992	NDAQVIPWBDQRSY-TZFALNRWSA-N	586.577	6.222	10	50	KKCA	
COc1ccc(N2CCN3c4ccc(Br)cc4C[C@@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@@H]3C2)cc1	226813629	WUEOLOJFJUPNEQ-XCZPVHLTSA-N	565.899	5.772	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	9427993	BUQAOCCTKDQMHB-JLPGSUDCSA-N	507.681	5.812	10	50	KKCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1	100834334	CIKCLTHFSUNMQZ-ZIADKAODSA-N	623.797	6.238	10	50	KKCA	
Nc1cc(NCC(=O)O)c(S(=O)(=O)O)cc1/N=N\c1cccc(/N=N\c2c(S(=O)(=O)O)cc3ccc(/N=N\c4cc(S(=O)(=O)O)c(NCC(=O)O)cc4N)cc3c2O)c1	169715521	IUPSTWZMHHJOFC-KXXMNHFISA-N	872.833	5.689	10	50	KKCA	
CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(-c2ccc(N/C=C3/C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)cc1	1857524809	DUJNKKCBSYNHCW-BJSGIANQSA-N	621.528	8.097	10	50	KKCA	
COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	4683089	QLPXEVTZQMICLN-RRPBDJRISA-N	590.574	6.821	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	6167992	YTSHDTOHWCWDNK-MKWGYRPRSA-N	581.616	5.143	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1	13785739	UPWNHXGBULLTEF-BWAHOGKJSA-N	503.693	6.862	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(Cl)cc4)c4ccccc43)SC2=S)cc1OC	100837709	HXOBYTYJMCTKPN-QPLCGJKRSA-N	594.114	5.157	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCCCC(=O)O)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101123920	UYPLAKCQSSGNEV-LKUDQCMESA-N	590.771	5.308	10	50	KKCA	
O=C(Nc1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(S(=O)(=O)O)cc2c1	169716131	RXIFKFPFKMNPNW-IZRQRQPJSA-N	842.846	8.772	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1	150391296	OAQMKDXPGDKIAM-UFFVCSGVSA-N	660.236	8.512	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1OC	150400834	NZPBMDJNEQFCTK-HWIUFGAZSA-N	668.240	8.233	10	50	KKCA	
CCc1nnc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4nnc(CC)s4)C3=O)SC2=S)s1	150596962	ALVDOLBVZVMAHS-FMQUCBEESA-N	712.996	5.145	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227021725	XKDLHQXYIQARTK-YPKYBTACSA-N	574.032	6.582	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4O)cc3n2)cc1	8455066	OEEDBRYRPMRZRF-MHZLTWQESA-N	569.587	7.236	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229928824	RTFOKEKRKGDUTN-DCMFLLSESA-N	555.630	6.329	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Br)ccc4O)Oc4ccc(Br)cc4[C@H]3C2)cc1	248177484	BAPQQOQUFUHILI-OFNKIYASSA-N	530.216	6.168	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(C)C	2285323	GYHDMIKMEVQXSD-OIADIFTFSA-N	539.726	7.597	10	50	KKCA	
CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)N=C(O)N(c4cc(C)cc(C)c4)C3=O)c2C)sc2c1CCCC2	2293810	STLJGNYCVZTFBY-HZHRSRAPSA-N	545.661	5.699	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCCOc1cccc(C)c1	2958136	KNVWVCVMHSKJJO-CPNJWEJPSA-N	508.459	5.445	10	50	KKCA	
O=C(N[C@@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	6142576	BJQZXUJQKBDZNV-FQEVSTJZSA-N	551.843	6.423	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCOC)C2=O)cc1C	34107841	GLPULRNQIITRAB-JJIBRWJFSA-N	507.681	5.874	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F	101481947	YUFLAILITWSYGG-PCCBWWKXSA-N	570.317	5.163	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1	2914924	IQFUTXKTBXGIKX-WGOQTCKBSA-N	512.034	6.246	10	50	KKCA	
O=C(c1ccccc1)N1c2ccc(Br)cc2[C@@H]2C=CC[C@H]2[C@H]1c1ccc(Br)cc1	245238485	QPHZWGFJQIJOCO-PQNGQFLHSA-N	509.241	7.273	10	50	KKCA	
Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	33354970	JAGUVLNEYKDLHL-UHFFFAOYSA-N	522.344	5.439	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3F)c3cc(C)ccc32)S1	59824585	GYFFYPQOXSUGSK-UHFFFAOYSA-N	543.663	5.649	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@H]3CC[C@]2(C)C1	253387832	XTMLICIYPNABCR-VFRUNHOZSA-N	713.399	11.836	10	50	KKCA	biogenic
CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	408526104	ARCFYUDCVYJQRN-FYOKLWGHSA-N	857.064	10.057	10	50	KKCA	
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)SC2=S)cc1	2672956	UBAUVSDRBRIIAK-HAHDFKILSA-N	575.513	6.156	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)SC2=S)cc1OC	2672275	SDRDXNWITAHRLI-IZHYLOQSSA-N	551.089	5.718	10	50	KKCA	
CCC(/C=C1\Sc2ccc3ccsc3c2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551962	JRMNTJQJVDORBV-UHFFFAOYSA-O	723.987	7.430	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1	101128997	UWVWAFQCALVYFU-XHLNEMQHSA-N	553.753	7.900	10	50	KKCA	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	206174820	OQOHHYHCCUJBHE-LLVONFJISA-N	796.998	9.557	10	50	KKCA	biogenic
Cc1cc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)ccc1Cl	222225517	GDXJUTXJDULEIE-VSKRKVRLSA-N	550.792	5.106	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2	229954963	PUPCOLTZMGEGFH-FLBADVGZSA-N	557.577	6.067	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(C)cc32)S1	2092188	YCABWCLNWAWUFX-NKFKGCMQSA-N	549.661	7.133	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1C(F)(F)F)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	100415395	YUFLAILITWSYGG-HBMCJLEFSA-N	570.317	5.163	10	50	KKCA	
CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4cccc([N+](=O)[O-])c4)c(I)c3)C(=O)NC2=S)cc1	150344175	YWNMSDZYNRPUBK-RGVLZGJSSA-N	755.328	5.613	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229932471	IPKLJWGVODPTGQ-FRXPANAUSA-N	564.012	6.804	10	50	KKCA	
O=C(CCc1ccccc1)N[C@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	254294047	SEJFJRNDJNHHKM-JOCHJYFZSA-N	534.900	6.834	10	50	KKCA	
O=C(Oc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Br)c1ccco1	1122836	VUCFZPQSPVEDOT-UNOMPAQXSA-N	500.395	5.663	10	50	KKCA	
O=C(NN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S)c1ccccc1Cl	1452655	UBBKFMKSHHPSDW-PXLXIMEGSA-N	517.035	5.739	10	50	KKCA	
CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	16671518	QUNQMUOFHWLYDE-HMAPJEAMSA-N	506.561	5.619	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc(Cl)c(Cl)cc1Cl	2381809	IRFKVKHXHUDLJI-RQZCQDPDSA-N	519.928	7.109	10	50	KKCA	
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)SC2=S)cc1	2672964	RUMIDJZYRWFKMW-HAHDFKILSA-N	531.062	6.047	10	50	KKCA	
CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2704633	PBDPXWQFHXEREL-IWIPYMOSSA-N	501.608	6.088	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	2961254	CDWHLXLCWIEAJH-RCCKNPSSSA-N	542.616	5.167	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)C1(O[C@H]2c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O	100414222	UFARQHNQMCGYAC-BDTNDASRSA-N	540.786	5.338	10	50	KKCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100582319	FJJFMPFEPYQPEJ-FKBYEOEOSA-N	550.792	5.106	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1C[C@H]1CCCO1	100838065	HTOITQQHCPGSIE-GPMZVODXSA-N	588.154	7.152	10	50	KKCA	
O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227023198	GJWTUGIMSGYUAX-QKDODKLFSA-N	556.470	7.371	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c1	2363020	CASGMHNBZIAYJA-ONUIUJJFSA-N	511.672	6.648	10	50	KKCA	
O=C(C(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(C(=O)C(=O)c6ccccc6)cc4)C5=O)cc3C2=O)cc1)c1ccccc1	150414307	XEPYMBKTNUQTJB-UHFFFAOYSA-N	724.681	7.211	10	50	KKCA	
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C(/C=C/c1ccc2ccccc2[n+]1C)/C=C/[C@@H]1C=Cc2ccccc2N1C	685944384	GKLBAYJPYOLNHK-MYTKEWQOSA-N	673.925	10.066	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Br)c1OC(=O)c1ccc(C)cc1	2056468	AESLTKGMPALITK-KGENOOAVSA-N	540.460	6.391	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12	25869125	BYZQZFFMAVDJLT-UZLBHIALSA-N	506.219	6.221	10	50	KKCA	
O=C(NC(=S)Oc1ccc2c(c1OC(=S)NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1C2=O)c1ccc(Cl)cc1	150408483	WDUACHNWPCMQRD-UHFFFAOYSA-N	635.506	5.956	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	253389865	XYBWKYZIKQIYAG-NGDRWEMDSA-N	513.568	6.450	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Br	2070543	NHDNLVLHGWNQLT-KGENOOAVSA-N	526.433	6.083	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1	16700889	WNQDFFMPHLWASE-QOMWVZHYSA-N	516.667	5.801	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1	34106815	GDZCJMRJRNOSDL-HAVVHWLPSA-N	521.664	5.784	10	50	KKCA	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3Cl)C(=O)c3ccccc3C2=O)c1	101133337	AFEBCXQEDIVCCZ-ZRBLBEILSA-N	520.368	5.305	10	50	KKCA	
C[C@H](CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257355802	CSQDQIWORLMLBP-UGGPMRJHSA-N	580.901	9.216	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2c(Cl)c(Cl)c(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2Cl)cc1	851478	HBQXKXPWVFLGDM-UHFFFAOYSA-N	554.304	6.519	10	50	KKCA	
CCOc1ccc([C@H]2C3(O[C@@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	1218483	NAXLMQXYXIDFAB-ZUKKLESISA-N	563.005	6.477	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(C)C	1470310	XOSDXAKZCKDPCX-MYYYXRDXSA-N	515.660	6.629	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C)c1	100501347	HGADEBALAIOLJC-WAYQORIRSA-N	548.927	7.060	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(C)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229949593	NYEVIRDTHGCRLA-DCMFLLSESA-N	574.076	7.363	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1	6925000	HWSFNMLIXJHTLK-NFBKMPQASA-N	520.210	6.712	10	50	KKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)cc1	1857524812	FFKCYSJTRDXDSM-UHFFFAOYSA-N	608.746	8.024	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1	2370708	GCQRKYXYZSYIKH-IMRQLAEWSA-N	525.699	7.038	10	50	KKCA	
O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc(Br)cc1	226936637	ZIVIMSHYROSRCF-XLGIIRLISA-N	533.378	6.224	10	50	KKCA	
O=S(=O)(O)c1ccc2c(O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(Nc7ccccc7)ccc6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1	257347868	XKXJRPAWMFZKDW-UHFFFAOYSA-N	825.859	9.386	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OC(C)C	2285324	GYHDMIKMEVQXSD-MKRQMZSSSA-N	539.726	7.597	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	100837860	NZKQZMOGGYIQFM-FJLSXJCYSA-N	551.734	5.858	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1Cl	101129658	SNEAJDWVDCWYRY-NHFJDJAPSA-N	612.217	7.998	10	50	KKCA	
O=C1/C(=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)SC(=S)N1Cc1ccco1	9335011	NFKSMBMXBBRQMH-JXXQQCOQSA-N	521.667	7.037	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229913181	GYLFYPQXGGXVBF-OJDZSJEKSA-N	590.075	6.982	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12	100727351	RBNNCUPYEPLFCE-BVAGGSTKSA-N	540.244	7.857	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC	100731154	XXBJCPKIUIVABD-NTKDMRAZSA-N	550.236	6.721	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S	16731917	AMGWXVKJCYYGTG-MVZUJROASA-N	509.535	6.384	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12	100703082	WAUXDRMTPJUKAE-KNQAVFIVSA-N	534.635	6.813	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1cccc2ccccc12	150560872	PAFUICNONHPJFK-MXAYSNPKSA-N	675.851	9.012	10	50	KKCA	
CCOc1ccc([C@H](c2cnn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1OCC	1776111142	ATSBWKGLZZUKNT-MUUNZHRXSA-N	510.594	5.755	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S	9309914	WICSQQWBWCIPBO-KRXRYSOXSA-N	521.708	5.768	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@H]3CN(CC(c4ccccc4)c4ccccc4)CC[C@H]3N(C)C)CC2)cc1	101920079	PBHAHZHTUYLAJK-BFGHFXMOSA-N	554.779	5.208	10	50	KKCA	
CN(C)c1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]3S(=O)(=O)c2ccccc2)cc1	257357977	RBTDZFJOBJFWFR-NJQFBKOBSA-N	571.764	5.807	10	50	KKCA	
CCn1cc(C(=O)Nc2c(-c3ccccn3)nc3ccc(Br)cn23)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21	2325837608	RDVSUQGDKZMTLI-UHFFFAOYSA-N	722.619	6.166	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)CC)c3ccc(OC)cc32)S1	2080865	GUYAAFQOMHMSOL-QLYXXIJNSA-N	525.717	6.681	10	50	KKCA	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(/N=N/c4ccccc4)cc3)c(O)ccc2c1	4411274	PIEQFSVTZMAUJA-QSZPNPOGSA-N	512.525	5.870	10	50	KKCA	in-vitro
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3F)c3cc(OC)ccc32)S1	8434930	XPMAWKAQKOHAPL-UHFFFAOYSA-N	559.662	5.349	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	150368789	HCVGMIHRAXXNNP-PRLWALMFSA-N	651.570	5.427	10	50	KKCA	
CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc(N(CC)CC)cc2)cc(OCC)c1OCC	253574369	SNCZWXBANJWZBM-VVLOPTJBSA-N	538.729	6.237	10	50	KKCA	
COc1cc(NC(=O)[C@@H](N=Nc2ccc(-c3ccc(N=N[C@@H](C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	606509456	NKXPXRNUMARIMZ-HEVIKAOCSA-N	818.498	9.362	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	100836967	DGFMAPLWFDHFHQ-TZFALNRWSA-N	575.678	6.479	10	50	KKCA	
CCCC[C@H](CC)Cc1sc(C[C@@H](CC)CCCC)c2c1C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O	1501018222	HETICFAGRUKZDA-PMACEKPBSA-N	766.752	13.085	10	50	KKCA	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(-c2ccc(/N=N/[C@H]3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	150341413	WBBRXOTXXGMTND-UANRMBORSA-N	714.742	5.597	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1	25577692	KQZBLPIXJVSYRH-NZQKXSOJSA-N	510.204	7.257	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1C	26687264	FVUNMSDSWHLQAZ-XHPQRKPJSA-N	500.668	6.483	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	100893182	MZURVLNSBHLEKF-DQRAZIAOSA-N	545.524	6.156	10	50	KKCA	
CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)cc(Br)c1OCCOc1ccc(Br)cc1	150455531	KOLTUUFRESYIQA-URDSPAQOSA-N	622.339	6.097	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	101129513	KUGIZJRRYRVQHN-GXDFBKAQSA-N	554.579	7.719	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8454052	YNNRBZKEMQJPAY-JLKMOJGBSA-N	618.155	5.105	10	50	KKCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	16731854	GFNCVGBSZCDMKC-VXPUYCOJSA-N	501.471	5.758	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCCC(C)C	100838586	HZVIUOGSUNUXQG-OFWBYEQRSA-N	567.780	7.717	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl	150388671	VBMJSUVGNRDOGG-WYMPLXKRSA-N	670.421	8.598	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229912043	HYGIECWLSYLVAW-JBOQNHBVSA-N	590.473	6.774	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3cccc(F)c3)C23C(=O)c2ccccc2C3=O)cc1	1013787	COMYVAZBWAPFIE-HVNZXBJASA-N	516.524	5.873	10	50	KKCA	
CCOc1cc(/C=C2\C(=O)N(c3ccccc3Cl)N=C2C)ccc1OCC(=O)Nc1ccccc1OC	15930882	UWLGBKLEUJFHRN-HKWRFOASSA-N	519.985	5.571	10	50	KKCA	
Oc1ccccc1CN1CCN(Cc2ccccc2O)C1c1ccc(C2N(Cc3ccccc3O)CCN2Cc2ccccc2O)cc1	150528848	IUTCBGPDQVUHMN-UHFFFAOYSA-N	642.800	6.542	10	50	KKCA	
COc1ccc(-c2c(-c3ccc(OCC(=O)Nn4c5c(c6ccc(OC)c(OC)c6c4=O)C(=O)c4ccccc4-5)cc3O)n[nH]c2C)cc1OC	824605341	UDAXWKJIQUIXBX-UHFFFAOYSA-N	688.693	5.468	10	50	KKCA	biogenic
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	4131822	LEAFKDDUVRBFCD-GMQQYTKMSA-N	578.418	5.811	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253503029	BVLGDALJKFDSIM-VPPYFNEBSA-N	664.927	10.792	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4)cc3)SC2=S)cc1OC	150637087	DDGMFAOEKHYMEQ-STKMKYKTSA-N	633.795	7.579	10	50	KKCA	
CCN1/C(=C/C=C/c2n(CC)c3cc(Oc4nc5ccccc5s4)ccc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21	685944218	CDAFRGTXMLEUNS-UHFFFAOYSA-N	717.944	11.180	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)N[C@H]6CCCN(Cc7cccc(C(F)(F)F)c7)C6=O)c5)CC4)nn3)c2)n1	2325845813	RHUTUUNSCQCKMD-UMSFTDKQSA-N	781.840	6.237	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S	16729863	QGJXDQZGMIGYGP-IMRQLAEWSA-N	533.763	7.664	10	50	KKCA	
O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1	100042172	SZIMOAXVGHVBAT-UHFFFAOYSA-N	576.564	5.742	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)SC2=S)cc1OC	100308618	CNNBKPLNJFRFMI-PCLIKHOPSA-N	580.640	5.284	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	227066716	GLPAZNJHLYOPHG-JBOQNHBVSA-N	580.467	7.318	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1	2194747	HFJKZACRXPUQEU-PKAZHMFMSA-N	525.699	6.976	10	50	KKCA	
O=C1/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1	150385377	BSCINFYNGHMPPW-DJKKODMXSA-N	705.284	8.245	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1cccc(Br)c1	100871997	RNYSNZWWXCCHSK-FCQUAONHSA-N	564.486	5.206	10	50	KKCA	
Cc1cc(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1	101149254	NEOVWBNAXIBNRT-XRSDMRJBSA-N	638.852	7.502	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Br)ccc2O)cc1	248252526	QMCKHKLFKLWQPV-REWPJTCUSA-N	520.210	6.712	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@H]3CC[C@@]21C	253503026	BVLGDALJKFDSIM-RBHCWZFRSA-N	664.927	10.792	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCOCC)C2=O)c2cc(Br)ccc21	16731824	AGVLQSKNFBBFOK-HNENSFHCSA-N	511.507	5.374	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)c(=O)n(-c2ccccc2)n1C	100270888	ZLZHTRSJZYVMFR-KGENOOAVSA-N	518.576	5.058	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1Cc1ccccc1	100838039	WDXNPCQBJIFGHM-FSGOGVSDSA-N	594.161	8.173	10	50	KKCA	
CCN1C(=O)/C(=C/C=C2\N(CC)c3cc(-c4nc5ccc(C(=O)O)cc5s4)ccc3N2c2ccccc2)SC1=S	685944293	IPXFBPAFMOASAP-DXCMWQDSSA-N	584.748	7.245	10	50	KKCA	
CCOc1ccc2c(c1)S[C@H](c1cc(OC)c(OC)c(OC)c1)CCN2Cc1cc2ccccc2s1	12247620	MSHDTALIMFNUBE-MHZLTWQESA-N	521.704	7.570	10	50	KKCA	
O=C1O[C@H](C(Cl)(Cl)Cl)c2c(O)c(O)c3c(c21)[C@@H](C(Cl)(Cl)Cl)O[C@H](C(Cl)(Cl)Cl)O3	104100434	XGIHPIQVYWFJKG-OYNCUSHFSA-N	576.254	6.196	10	50	KKCA	
c1ccc(C(N=Nc2cc3ccccc3cc2/N=N\C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	257356124	FZIBWJVKYNBMPJ-QBGAHLBHSA-N	668.844	12.991	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1	26687362	WFQJEUCZLSZESH-XHPQRKPJSA-N	500.668	6.420	10	50	KKCA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(-c2ccc(/N=N/[C@H]3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	150341417	WBBRXOTXXGMTND-ZYAJZPNDSA-N	714.742	5.597	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N(C)C)cc6)CCC[C@@H]5[C@@H]4c4ccc(N(C)C)cc4)cc3n2)cc1	8450910	BXPVVGBPZFBGKM-JESCUKIHSA-N	705.829	9.107	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1C	13802037	WRPRQLPJPHFUNQ-HRXKUDGMSA-N	505.665	5.627	10	50	KKCA	
CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)NCCCN=[N+]=[N-])c2ccc(S(=O)(=O)O)cc21	150369567	DUWZWZJMKCNGSI-UHFFFAOYSA-O	834.032	6.005	10	50	KKCA	in-vitro
CCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl	150385991	ZCTPTWZKFVQOMD-FSJBWODESA-N	656.394	8.290	10	50	KKCA	
CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3ccc(OC)cc3)c2)c(CCCCC)c1	150600033	DDWIKICFKPBVRB-HMGYHPHNSA-N	806.191	10.381	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOCC)C2=O)cc1	16700892	SLRBKOUERXZCBI-PLRJNAJWSA-N	521.708	6.346	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21	25577231	RSTZNEDDIWXIKK-ZEQKJWHPSA-N	505.799	7.204	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1[N+](=O)[O-]	150432715	LMEXGSYANHRYAV-HFTWOUSFSA-N	636.796	7.643	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C(=O)[C@H]32)cc1	169684683	ZIVSOIYCCBEZCJ-FCEKVYKBSA-N	563.993	6.136	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCC(C)CC3)nc12	33910865	BBRMLROMAJWAQT-QZMYASAMSA-N	504.681	5.202	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	100775176	KDNWPQBEUDUSNY-AXUOHLPSSA-N	537.707	5.468	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	103596549	PLZBWVLMIFXRAT-YVBHXKDBSA-N	622.574	5.750	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229935103	QLCRHLPOVXWDOY-ZGIBFIJWSA-N	582.077	6.735	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100746224	FOJMUDQINUNDST-ZGOFBEGVSA-N	562.091	5.086	10	50	KKCA	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	141662219	OJEUMHQEAMVIBI-SBXAJAQGSA-N	618.855	8.909	10	50	KKCA	biogenic,in-vitro
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1	150434846	JHPUOTDZQYJNEY-ZIADKAODSA-N	651.807	6.016	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1ccccc1F	150390325	UPRZWYAXHCGYCI-UFFVCSGVSA-N	690.781	7.840	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)Cc3ccc(F)cc3)c3cc(C)ccc32)S1	8387035	DFRGXDLPJHKDOX-UHFFFAOYSA-N	557.690	5.578	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1[N+](=O)[O-]	2533129	BAJAHCVUEJJPDM-JLPGSUDCSA-N	534.663	6.380	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC1=S	101129964	KHICZERHXRCXPH-SZXQPVLSSA-N	594.828	6.495	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	150368649	JRDNZZIMIIRJIC-KEPJHFNWSA-N	697.595	5.136	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@@H](C(C)=O)[C@@H](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O	227232507	VOTPFNDFFDWDFZ-VJGNERBWSA-N	555.428	5.430	10	50	KKCA	
CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/c1ccc(N(C)C)cc1	1875386967	HMXVZKYRGKBXAC-WEYXYWBQSA-N	545.062	6.459	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1C	100871482	GHHZNCCVHMXVES-VEILYXNESA-N	557.716	7.567	10	50	KKCA	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)ccc2c1	263605131	PIEQFSVTZMAUJA-UHFFFAOYSA-N	512.525	5.870	10	50	KKCA	
CCCC[C@H](CC)Cc1sc(C[C@@H](CC)CCCC)c2c1C(=O)c1c(-c3cccs3)sc(-c3cccs3)c1C2=O	1857775451	CHHDMAXVJHPGNT-VXKWHMMOSA-N	608.960	11.560	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N3CC[C@H](c4ccccc4)C3)C2=O)SC1=S)N1CC[C@@H](c2ccccc2)C1	150449560	UYFPBMFDGJGYIQ-HIVOKIACSA-N	692.954	5.511	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl	150542232	NOLYYUWWHSHHSB-FMCGGJTJSA-N	624.409	7.815	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	150657629	BKRVQIIHAFWDFT-OYUWMTPXSA-N	628.862	6.590	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229922068	HXKDIVHBNWKENG-YPKYBTACSA-N	560.049	6.973	10	50	KKCA	
O=S(=O)(c1ccccc1)[C@@H]1[C@H]2C(=Cc3ccc(N4CCOCCOCCOCCOCCOCC4)cc3)[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@H]1S(=O)(=O)c1ccccc1	257359238	ZEICYUBIMLUSDL-CKXHAQSMSA-N	790.013	5.644	10	50	KKCA	
O=S(=O)(O)c1cc2cc(Nc3ccc4c(O)c(N=Nc5ccccc5)c(S(=O)(=O)O)cc4c3)ccc2c(O)c1N=Nc1ccccc1	725325568	DLYJOQYCGSEKTA-UHFFFAOYSA-N	669.697	8.472	10	50	KKCA	
Cc1ccc([C@H]2C3(O[C@@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	1013791	VVKYJUVYWUOPMN-NEEKEDPPSA-N	532.979	6.387	10	50	KKCA	
CN(C)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[n+]2C)cc1	1775971122	WGHIETITDAGNJS-UHFFFAOYSA-N	549.330	7.607	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	150657626	BKRVQIIHAFWDFT-GMQQYTKMSA-N	628.862	6.590	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ccccc4C(=O)N4C[C@@H](C)C[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)nn3)c2)n1	2325847803	RDJHYZXYCUJBJZ-MCTOTANMSA-N	697.171	6.600	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(I)c1OCCOc1cc(C)ccc1C(C)C	150353599	XNYDHRBGQMSWOQ-PKAZHMFMSA-N	659.611	7.591	10	50	KKCA	
CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	2668303	IGANLCFSVMIUIJ-PKAZHMFMSA-N	525.699	6.976	10	50	KKCA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O	6214584	LPHCXWMTSQGNSH-LJQANCHMSA-N	574.371	5.275	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S	8836484	UIXSESDTQYUVKC-KRXRYSOXSA-N	521.708	5.768	10	50	KKCA	
O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1Cc1ccc(F)cc1	100893446	RBYPOVQFIUGWBL-DQRAZIAOSA-N	539.451	5.907	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1Cc1ccccc1Cl	2533052	YGTLMLAZCGAZOI-UCQKPKSFSA-N	522.482	7.248	10	50	KKCA	
COc1ccccc1N1C(=O)/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S	150390411	LVBWFJXCOVLHNK-LPYMAVHISA-N	623.921	6.947	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	150407142	CVXIKLGZMTZLGT-IMMOAUGXSA-N	647.797	5.995	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229918288	WYAISEWCHVUIQY-YPKYBTACSA-N	594.038	6.813	10	50	KKCA	
CC(C)NC(=O)[C@@H](c1cnn(-c2ccc(F)cc2F)c1)N(CCCCCCN=[N+]=[N-])C(=O)c1ccc2c(c1)COCCN2	2325839641	ZYVGGTZOOKBLRF-MUUNZHRXSA-N	594.667	5.671	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S	100836799	BECVNNGBGVTSRA-MRCUWXFGSA-N	583.526	5.047	10	50	KKCA	
O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCNC(=O)CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S	150363405	BTMZVQUJHVMEDM-KBNZVFGVSA-N	679.698	5.109	10	50	KKCA	
C[Si]1(C)C(c2ccc(CN=[N+]=[N-])cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(CN=[N+]=[N-])cc1	206215715	ZMHVJCSUTIHLNO-UHFFFAOYSA-N	524.704	9.629	10	50	KKCA	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248289676	JXAROBWAIHDHOO-QCENPCRXSA-N	559.066	5.186	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCc3ccccc3)nc12	2288369	YYHHEUYYPXLXJS-RMQQKZCOSA-N	526.687	5.620	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	8425030	HKFGNUSINICIKZ-FYJGNVAPSA-N	542.469	6.457	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)N2c3ccc(Br)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	195263630	MHRTUQSKWZJHQM-IARZGTGTSA-N	584.510	6.896	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229898754	ZKYGPOIROPBBEM-NHKHRBQYSA-N	515.996	6.656	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	229899357	SWAVYXMKKAEPNS-CHQNGUEUSA-N	543.594	6.459	10	50	KKCA	
CC(C)n1c(CNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)nc2ccccc21	253413834	VUFIXKLMLJQAAR-HKBQPEDESA-N	532.648	5.035	10	50	KKCA	biogenic
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)NCCCc6nnc(C7CC7)n6-c6ccccc6)c5)CC4)nn3)c2)n1	2325843621	KPHAJYJVVLKEDJ-UHFFFAOYSA-N	751.896	6.118	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F	100415397	YUFLAILITWSYGG-ACRUOGEOSA-N	570.317	5.163	10	50	KKCA	
CC(=O)[C@@H](/N=N/c1ccc(-c2ccc(/N=N/[C@H](C(C)=O)C(=O)Nc3cc(C)c(Cl)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1cc(C)c(Cl)cc1C	150348903	BZEUYOGENKVTMW-SHOFVKSGSA-N	754.502	10.561	10	50	KKCA	
Cc1c(OCC(C)C)cccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(Cc2ccco2)C1=O	2533104	FUHYCIZAMRLZDT-YSMPRRRNSA-N	529.687	6.877	10	50	KKCA	
CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	6077855	GWPWZZSPOZLHTJ-SNBKPDPGSA-N	500.883	6.781	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	100872111	JUTFSGACRHIARG-PGIRIEJUSA-N	534.062	5.658	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1	101124722	HMPUVVRMANGWEC-CLMUKVTESA-N	526.035	5.955	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1	252428124	QSCWCBJZRXBGRY-PMERELPUSA-N	652.600	5.759	10	50	KKCA	
Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c3ccccc32)c1	100872217	HYUMGFFIZZVYGP-IZHYLOQSSA-N	548.089	5.714	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Br)c1OCc1ccc(Br)cc1	150626032	ARFPFNJZYNZPRZ-UCQKPKSFSA-N	634.415	7.271	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)c1	227028477	DGKBCLJAEKGKGG-DTXPUJKBSA-N	564.012	6.804	10	50	KKCA	
CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)N1CCC(c2cc(Cn4cc(-c5cc(N(C)c6ccnc(OC)n6)ccc5C)nn4)on2)CC1)OCC3	2325846284	CREATDNJOJPYOP-RWYGWLOXSA-N	729.886	6.874	10	50	KKCA	
Cc1cccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)c1	680209	CKIBJDIKDWCVEN-MXBOTTGLSA-N	577.430	6.496	10	50	KKCA	
COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl	2989263	MFAUQJWNDWFCED-YDZHTSKRSA-N	500.016	6.468	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC1=S	101129968	HKSSFKBDBUJXSN-LHLOQNFPSA-N	596.800	5.342	10	50	KKCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccc(Cl)cc2)CN(C)[C@@]32C(=O)Nc3ccccc32)cc1	217664826	VSECMWWPNZFSJB-QLCOJLISSA-N	550.105	5.025	10	50	KKCA	
O=C(c1cccs1)[C@@H]1[C@@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227023181	GJWTUGIMSGYUAX-VJGNERBWSA-N	556.470	7.371	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)cc1	653720	RGRPUDDIUSWJGL-UDWIEESQSA-N	561.832	5.183	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(C)c3)c3ccc(OC)cc32)S1	8435540	YUICIEKHANDLSC-UHFFFAOYSA-N	583.753	6.299	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838761	VEMPHKTUBCBHKX-ANYBSYGZSA-N	553.753	7.900	10	50	KKCA	
O=C(O)c1nn(-c2ccccc2)c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(C(=O)O)nn(-c4ccccc4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	225105524	RHFJVXNLQZZBMV-LBYUQGKWSA-N	774.706	5.857	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](c2ccc(C(F)(F)F)cc2)C12C(=O)c1ccccc1C2=O	229964130	PWNZHMGUKNBWCA-OYUWMTPXSA-N	544.529	5.686	10	50	KKCA	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OCC=C(C)C	2332925050	GCQRMAWIXNXDSJ-CVMQLZRMSA-N	547.696	5.183	10	50	KKCA	
CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	2671375	QFHRJIXBRIQSNS-QQXSKIMKSA-N	546.117	7.381	10	50	KKCA	
COc1ccc(-c2ccc(/C=C3/C(=O)N(c4ccc(Br)cc4)C(=O)N=C3O)o2)c([N+](=O)[O-])c1	15723803	NRGZCPBGNABZAB-LICLKQGHSA-N	512.272	5.133	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccccc1Cl	101124715	WCLCWCLQICBMHH-DZSAKIAFSA-N	526.035	5.955	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229918276	WYAISEWCHVUIQY-OJDZSJEKSA-N	594.038	6.813	10	50	KKCA	
Cc1cc2nnc(SCC(=O)c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)n2c2ccccc12	2083496	RCVGWMIAJGSVHL-UHFFFAOYSA-N	502.643	7.240	10	50	KKCA	
COc1cc2c(cc1OCc1ccccc1)N(CCc1cc3c(cc1I)COCO3)CC2	3132420	GNODLJNVPSSUHM-UHFFFAOYSA-N	543.401	5.351	10	50	KKCA	
O=S(=O)(Nc1cc(Br)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1Br)c1ccc(Cl)cc1	49872356	ZLMYLXQUFZEJRW-UHFFFAOYSA-N	615.152	6.120	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227083279	OTYVMMHLQXOOCP-NHKHRBQYSA-N	551.976	6.935	10	50	KKCA	
COc1cccc(/C=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC	12437026	UFERLHCCJDUFES-UGPUUWOHSA-N	503.396	6.356	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229891583	QQFBTAGDOYIDAD-OJDZSJEKSA-N	576.048	6.674	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229900783	HBRVUEJATAXEFU-AWCRTANDSA-N	533.986	6.795	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@H](C)[C@@H]3CC[C@H]4[C@H]5[C@H](CC[C@]34C)[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@H]5O)CC2)cc1	1857525640	RVTSKFQLHPMWKP-OCBVSKBJSA-N	566.827	5.751	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c(C)c1	2194800	MQUZBALHVVBCGX-CPYLFOLBSA-N	525.699	7.209	10	50	KKCA	
CCOC(=O)c1c(C)n(-c2cccc(Br)c2)c2cc(Br)c(O)c(CN3CCN(c4ccccc4C)CC3)c12	150390118	IMWONKFNAURKHZ-UHFFFAOYSA-N	641.404	6.977	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ccccc4C(=O)N4CCc5nc[nH]c5[C@H]4c4ccc(F)cc4)nn3)c2)n1	2325830734	PSHICOWMFUXDKF-MGBGTMOVSA-N	629.700	5.518	10	50	KKCA	
CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	4097343	VHVPQPYKVGDNFY-DFMJLFEVSA-N	705.647	5.577	10	50	KKCA	fda
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1cccs1	8426482	MSKOXRMUKRYGFB-UHFFFAOYSA-N	561.728	5.662	10	50	KKCA	
O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1	64859315	NOJUKCRPSUMHQQ-UHFFFAOYSA-N	562.574	6.139	10	50	KKCA	in-vitro
CCCCCN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100815641	GRGVKXNAPPDHLT-QQTULTPQSA-N	546.762	5.853	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1Cc1ccco1	100838773	WGQFYIZJDQXEFG-VEILYXNESA-N	549.677	7.113	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@H]4CCN(C(=O)c5nn(-c6ccc(C)cc6C)c6c5CCC6)CC4(F)F)nn3)c2)n1	2325848956	XMUQBEAQDZXWDR-RUZDIDTESA-N	667.765	5.909	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1OC	2533020	SDLDPDWZHLQDAC-UCQKPKSFSA-N	503.605	5.551	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21	100703078	WAUXDRMTPJUKAE-UGKGYDQZSA-N	534.635	6.813	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227230444	ZQWFLSGLNKYADC-NXCFDTQHSA-N	609.347	7.805	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	230200668	IJXTZNLAHLMAFM-FRXPANAUSA-N	546.022	6.665	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4N(C(=O)[C@@H]5CCCC[C@@H]5C(=O)N5c6ccccc6C[C@H]5C)CC4(C)C)nn3)c2)n1	2325831860	RWWYEKJYCGOAEO-QZZNWPIWSA-N	662.839	5.841	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	5918879	SILHPWRKYMLHFE-SUNMQZQPSA-N	538.743	5.119	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(CC(C)C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229930451	MZCSMJUIGDVSSF-XFQWPLCWSA-N	597.711	7.219	10	50	KKCA	
CN(C)c1ccc(/C=C/c2ccnc3c(OCCOCCOCCOc4cccc5c(/C=C/c6ccc(N(C)C)cc6)ccnc45)cccc23)cc1	685944303	BZXWPDPSMUZDRF-JYFOCSDGSA-N	694.876	8.747	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1C	8743533	SAXSKDYEVCYFTR-DIBXZPPDSA-N	531.747	7.561	10	50	KKCA	
O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1	97957669	ODTZHYWVDHCLIK-XSVYLIDLSA-N	629.761	7.046	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)cc1	101076053	UAJVMCLXWSULPS-HJOGWXRNSA-N	544.401	5.268	10	50	KKCA	
O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2)c1ccc(Br)cc1	169683850	HHDNBQMRWHTRDF-XLGIIRLISA-N	567.277	7.078	10	50	KKCA	
Cc1c(N2C(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)SC2=S)c(=O)n(-c2ccccc2)n1C	100836772	NBJOQMGXRDXGEX-BZZOAKBMSA-N	617.550	5.570	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229910022	PZOLZTXIMPXAJR-QAXCHELISA-N	590.075	6.982	10	50	KKCA	
CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@H]1c1cc(Br)ccc1O	253471432	RVYIWWABGMVWDT-MHZLTWQESA-N	500.392	6.529	10	50	KKCA	
CN(C)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[n+]2Cc2ccccc2)cc1	1775971176	OYBPKAAGLHTFPQ-UHFFFAOYSA-N	625.428	9.118	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21	16805547	XLWRZKMJKYEQQC-VXPUYCOJSA-N	501.471	5.758	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	100615158	YHSOOHMVHBNLOY-PFRBSUFTSA-N	520.588	5.785	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)SC2=S)cc1OC	2586335	KJDTXVQPKVEHKK-IZHYLOQSSA-N	595.540	5.827	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc4ccccc4c3)c3ccccc32)S1	97994469	GCBOQWKLXBHQQQ-UHFFFAOYSA-N	589.760	7.135	10	50	KKCA	
Cc1cc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4Cl)C3=O)c2C)ccc1I	100115273	RRINTRFKKZKOGX-VCHYOVAHSA-N	610.304	6.145	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)SC2=S)cc1	2376891	SAMILHNVNQFTPV-QQXSKIMKSA-N	525.699	6.875	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S	9348344	ZIIGSNOBXLXBMQ-BWAHOGKJSA-N	505.709	7.108	10	50	KKCA	
CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	94303218	OZFUEQNYOBIXTB-OCACBQQHSA-N	741.960	7.188	10	50	KKCA	in-vitro
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc4ccccc4c3)c3cc(C)ccc32)S1	97994472	RDTWFJULKQQODO-UHFFFAOYSA-N	603.787	7.444	10	50	KKCA	
CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CC(C)(C)[C@@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1	2325836750	UHSRAABASBYWGD-VWLOTQADSA-N	626.550	5.226	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1C	2216292	LRKXGNLGTWSHCG-TXUMJUCDSA-N	519.692	6.017	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S	9427423	MTTJFCGSDFTODV-IVKFTBJLSA-N	533.763	7.664	10	50	KKCA	
O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4ccc(Cl)cc4Cl)S3)CC2)S/C1=C\c1ccc(Cl)cc1Cl	100393340	KSZSLUABWDGWHN-KFSYKRRRSA-N	598.364	6.559	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(C)C	2195283	XJLPGQQWLCRVLE-YSMPRRRNSA-N	529.687	6.877	10	50	KKCA	
c1ccc2c(c1)c1ccccc1c1nc3cc(Cc4ccc5nc6c7ccccc7c7ccccc7c6nc5c4)ccc3nc21	4017305	IXZVVQZCVSSMCW-UHFFFAOYSA-N	572.671	10.083	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100533535	XKVNODXOOMOKEA-UNDLXJOSSA-N	618.155	5.105	10	50	KKCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccc(Cl)cc2)CN(C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1	217664990	TUSBNAZTENHWPG-QLCOJLISSA-N	568.095	5.164	10	50	KKCA	
Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(N=Nc3ccccc3C)cc2C)C(Cl)(Cl)Cl)cc1	254836647	QYRZISBLNLYQHA-HSZRJFAPSA-N	548.927	7.440	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1C[C@@H]1CCCO1	100838951	OWURQASKUXGBST-ZNBSHBAVSA-N	553.709	6.499	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c1	100840482	NWZVDSXVCLTFNH-QLTSDVKISA-N	633.880	8.823	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1	101124719	HMPUVVRMANGWEC-DZSAKIAFSA-N	526.035	5.955	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@H]4CCCN4CC4(CC(=O)NCc5cc(-c6c(OC)ccc7ccccc67)no5)CC4)nn3)c2)n1	2325846384	FWJBWYHINRNUKY-SSEXGKCCSA-N	727.870	6.588	10	50	KKCA	
Cc1cccc(Cc2cnc(NC(=O)CCN3C(=O)/C(=C/c4ccccc4Cl)SC3=S)s2)c1	1193265	GAWWRPGOZJLUKJ-MOSHPQCFSA-N	514.097	5.926	10	50	KKCA	
Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1	16728918	AGWGVSCGLONYDG-QJOMJCCJSA-N	513.644	5.548	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Br	100188151	IJAKIASEAMAOKZ-HMAPJEAMSA-N	540.460	6.078	10	50	KKCA	
CCN(CC)c1ccc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2c2ccccc2)cc1	6143138	KBOKRZMEQKTDCZ-BWAHOGKJSA-N	513.066	7.144	10	50	KKCA	
CCOC(=C\C=C1\SC(/C=C2/SC(c3ccccc3)=C(c3ccccc3)N2CC)=[N+](CC)C1=O)/C=C1\Sc2ccc(C)cc2N1CC	159952813	PRJLLVXPRYGHBA-UNPPOTTHSA-N	678.969	9.713	10	50	KKCA	
O=C(Nc1ccc(NC(=O)c2ccc(N=Nc3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1)Nc1ccc(NC(=O)c2ccc(N=Nc3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1	257347392	GRMHYWMHLDHJQF-UHFFFAOYSA-N	882.846	7.982	10	50	KKCA	
CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(Cl)c(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)c1	1857524811	FDHULDKYQKRREM-UHFFFAOYSA-N	579.875	7.084	10	50	KKCA	
O=C(Nc1cccc2c1C(=O)c1c(NC(=O)c3ccccc3)ccc(Nc3cccc4c3C(=O)c3ccccc3C4=O)c1C2=O)c1ccccc1	82195607	YIKPDAGMKPPHJO-UHFFFAOYSA-N	667.677	7.486	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2cc(Br)ccc21	100893097	KQSAMVIBULQFON-VXPUYCOJSA-N	535.916	6.411	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227083291	OTYVMMHLQXOOCP-AWCRTANDSA-N	551.976	6.935	10	50	KKCA	
O=C(C(=O)c1ccc(C(c2ccc(C(=O)C(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1	2837252	GPZFEFFOYGPJSU-UHFFFAOYSA-N	568.469	7.229	10	50	KKCA	
O=C1/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1Cl	12959240	OKSDGCFFCZVDRE-SRZZPIQSSA-N	551.860	7.540	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC(C)C)cc3)SC2=S)cc1OC	100871837	PCHZBRNSLJBARL-FSGOGVSDSA-N	599.778	7.035	10	50	KKCA	
C/C(O)=C(/N=N/c1ccc(-c2ccc(/N=N/C(C(=O)Nc3ccccc3C)=C(/C)O)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1C	150341906	XVRYPODUJSBJLR-RKVLGCHOSA-N	657.558	10.301	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229951670	QMYVORMYUDWLMK-OJDZSJEKSA-N	576.048	6.674	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl	239119612	IXOYMYPAEHFQCB-PCCBWWKXSA-N	571.210	5.451	10	50	KKCA	
O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl	2971119	KGPZIGKNVLPNIP-DJKKODMXSA-N	546.750	5.800	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)[C@H]2CCC[C@@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S	72131083	XGMCROHUTRXETK-GRHNGIGLSA-N	614.792	8.349	10	50	KKCA	in-vitro
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	9435894	CFOXEJRBEWUNRU-DIBXZPPDSA-N	533.763	7.664	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S	100871691	KFWCFAMMSZLFPE-DDJBQFQUSA-N	535.735	6.077	10	50	KKCA	
O=C1NC(=S)S/C1=C\c1ccc(OC(=O)c2ccc(Br)cc2)c(OC(=O)c2ccc(Br)cc2)c1	150391316	LQGXYXOXHNLXPU-NDENLUEZSA-N	619.312	6.139	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1	33698924	GNYLEDKQQWTARR-NLRVBDNBSA-N	511.672	7.042	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCCC(C)C	100799460	JZNXVCSXQALKCW-PKAZHMFMSA-N	543.714	7.267	10	50	KKCA	
O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Br)ccc3N12	150440340	JDJMXJVRWYIHFW-SSBOKUKZSA-N	629.337	8.072	10	50	KKCA	
COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O	169716130	OHMJKMNGYYWCHB-NGHPONOGSA-N	904.892	6.070	10	50	KKCA	
COC(=O)c1c(C)sc(C(c2ccc(Cl)cc2Cl)c2sc(C)c(C(=O)OC)c2O)c1O	12372136	DBKKZSJTYUPBDA-UHFFFAOYSA-N	501.409	5.898	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	100840427	BEPFNZJCITZHNB-USHMODERSA-N	573.715	6.885	10	50	KKCA	
CN(C)c1ccc(C=C(c2n[n+](-c3ccccc3)c(-c3ccccc3)n2-c2cccc3ccccc23)c2n[n+](-c3ccccc3)c(-c3ccccc3)n2-c2cccc3ccccc23)cc1	150500656	BBABCNHILZXOBW-UHFFFAOYSA-N	840.047	11.907	10	50	KKCA	
Nc1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(N=Nc5ccc(N=Nc6ccc(N)cc6N)cc5)c(O)c4c3N)cc2)c(N)c1	257347891	YILRCDLYJGTFTH-UHFFFAOYSA-N	795.824	8.611	10	50	KKCA	
O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1C(=O)c1ccccc1Br	408718142	MGCWKKYBCIXKRZ-NTEUORMPSA-N	530.206	5.095	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]	2533006	FMGBIVLRQFAQMF-QQXSKIMKSA-N	556.669	6.556	10	50	KKCA	
CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O	4551955	GAAQTDYAIODVRT-UHFFFAOYSA-O	667.898	6.215	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837885	FXMUEKADEYGNAL-IMRQLAEWSA-N	560.144	7.773	10	50	KKCA	
Cc1ccc(N2[C@@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H](c3ccccc3)C23C(=O)c2ccccc2C3=O)cc1	226340248	GFOWAEMFYLXLQZ-SAIUNTKASA-N	573.648	7.224	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	229608867	KHQDMADGRDSMNN-JBOQNHBVSA-N	530.023	6.965	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)N[C@@H](C)c6cccc(NC(=O)Cc7ccccc7F)c6)c5)CC4)nn3)c2)n1	2325844641	NAGHEQZFJUQSRV-LJAQVGFWSA-N	781.893	7.109	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3ccccc32)S1	8398222	KJFYZVOFLZRKTA-UHFFFAOYSA-N	525.673	5.510	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	100414457	SVTOWKUKWKAKSV-GMQQYTKMSA-N	549.966	5.827	10	50	KKCA	
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12	1233347	JAEDBTTYEUJZJK-UHFFFAOYSA-N	513.815	5.705	10	50	KKCA	in-vitro
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1C1CCCCC1	100837992	OUYGUDIHMMSGBK-CEUNXORHSA-N	586.182	8.306	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(C)cc32)S1	8398227	SPLDQIXYRBUSAN-UHFFFAOYSA-N	570.670	5.418	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c3ccccc32)cc1	100871310	MEGREXVLTRJNLN-IZHYLOQSSA-N	592.098	5.274	10	50	KKCA	
CCOc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OC(=O)c1ccccc1I	150344499	QERCGEBTNPRBPI-XKZIYDEJSA-N	621.905	6.968	10	50	KKCA	
Cc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C)cc4/N=N/c4ccc(C)cc4)cc3)cc2)cc1	29061594	RZFKSZXHLSPBFA-MLGMXDONSA-N	672.789	12.048	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCN(Cc5ccccc5)CC4)nc4ccc(C)cn4c3=O)SC2=S)cc1	100884436	DKMVIUSHCPKBBA-OVVQPSECSA-N	581.767	5.035	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Br)ccc2O)cc1OC	239432911	WWHNLQSYMLAGRU-CYFREDJKSA-N	515.791	6.068	10	50	KKCA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](N[C@@H](C)c1ccccc1)c1ccc(N(C)C)cc1	245325670	GYWXPURVSNZRDM-DZNCFXARSA-N	610.864	10.250	10	50	KKCA	
O=C(NCc1ccc(N2CCCCCC2)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1	2325871321	HTCVRUPWNKIGLZ-JGCGQSQUSA-N	553.728	5.652	10	50	KKCA	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)c1	628722	DVLKJFKJGDYGOD-UHFFFAOYSA-N	542.617	5.147	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	13800444	HQKXNXOLKLNSQI-OOAXWGSJSA-N	533.763	7.746	10	50	KKCA	
CCCCCOc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC	26687197	UDCQJZYYAPEIOH-HAVVHWLPSA-N	523.680	5.468	10	50	KKCA	
CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C(C)C)cc4)C3=O)c2C)sc2c1CCCC2	100209892	NKNWDZXFJMECFC-JLPGSUDCSA-N	559.688	6.001	10	50	KKCA	
O=C1c2c(c3c(c4c2C2c5ccccc5C4c4ccccc42)C2c4ccccc4C3c3ccccc32)C(=O)[C@H]2[C@@H]1[C@H]1C(=C3C4c5ccccc5C(c5ccccc54)[C@@H]32)C2c3ccccc3C1c1ccccc12	150655229	ZOWAFPYMJMFZCL-KHJATRIWSA-N	917.120	14.397	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2cc(Br)ccc21	16731983	HYOPUIOIVRYADL-VXPUYCOJSA-N	507.519	6.280	10	50	KKCA	
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)[C@](C)(CCCC(=O)O)c2cc(S(=O)(=O)O)ccc21	60272892	TVSAPEPZMYLQTC-SSEXGKCCSA-O	617.766	5.069	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2cc(Br)ccc21	16805545	QBKTXJMMCPUQEA-VXPUYCOJSA-N	519.461	5.897	10	50	KKCA	
O=C(Oc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)c1ccccc1I	150345493	PQMFLIBDJFPVLD-JAIQZWGSSA-N	612.297	7.223	10	50	KKCA	
Cc1ccc(C)c([C@@H](C)OC(=O)c2cc(Cl)cc(Cl)c2-n2c(C)ccc2C)c1-c1cc(=O)c2cc(Cl)cc(Cl)c2[nH]1	150346725	QMCMGZMPMFBRBQ-LJQANCHMSA-N	628.383	9.751	10	50	KKCA	
Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)cc2)cc1C	150389162	ZOMTVHSVVCEPIH-FOKLQQMPSA-N	666.844	7.905	10	50	KKCA	
O=C1c2c(c3c(c4c2C2c5ccccc5C4c4ccccc42)C2c4ccccc4C3c3ccccc32)C(=O)[C@H]2[C@@H]1[C@@H]1C(=C3C4c5ccccc5C(c5ccccc54)[C@@H]32)C2c3ccccc3C1c1ccccc12	156878769	ZOWAFPYMJMFZCL-GNAGOAMJSA-N	917.120	14.397	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227066093	AWRHBMAARCLNFT-DTXPUJKBSA-N	564.012	6.804	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1C	100785986	IZFNRHZIVJZCGA-PGOXGVTESA-N	533.719	6.407	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	150368743	HXUVLOBOKHWGAE-ZGOFBEGVSA-N	637.543	5.119	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@]12C	248379967	ONMZIPMOVQAMQO-CFKWOTNTSA-N	566.694	6.414	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCC(C)(C)N(C(=O)c5cn6c7c(cc(F)cc7c5=O)CC[C@@H]6C)C4)nn3)c2)n1	2325844077	YGXSNEASNSOHLS-BKMJKUGQSA-N	650.759	6.037	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccc(F)cc3)c3cc(OC)ccc32)S1	8434922	SFYJWQTZTXXWGW-UHFFFAOYSA-N	589.688	5.115	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1C	33745876	ZCKFEJWOPYHWTN-NLRVBDNBSA-N	511.672	6.300	10	50	KKCA	
COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@@H](c2ccc(OC)cc2)C2C(=O)c3ccccc3C2=O)cc1	100660810	ZTHOOAYERUKBKN-FQLXRVMXSA-N	520.581	6.158	10	50	KKCA	
O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC(=S)N1c1ccc(I)cc1	150385155	VKZQBVWTQLJTLX-VCHYOVAHSA-N	613.252	6.628	10	50	KKCA	
CCCCCCc1c(C)c2cc(O)c(O)c([C@@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CC5)c2oc1=O	1857526490	JNJPFBDJWFSRKI-QFIPXVFZSA-N	531.605	5.201	10	50	KKCA	
COc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O	257355052	KIZIRROTJQVUGJ-UHFFFAOYSA-N	904.892	6.070	10	50	KKCA	
CCOc1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)ccc1OC(=O)c1ccccc1F	1776110937	LFHJJTZQVFOUFM-UHFFFAOYSA-N	618.665	7.023	10	50	KKCA	
CCOc1ccc([C@H]2C3(O[C@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	1218482	NAXLMQXYXIDFAB-WXGMZPBLSA-N	563.005	6.477	10	50	KKCA	
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)SC2=S)cc1	2672966	NCMXJYLQMVYPJH-HAHDFKILSA-N	541.614	5.302	10	50	KKCA	
O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N21	150454752	XAUDPGICOPOHPG-YTCPBCGMSA-N	639.343	7.528	10	50	KKCA	
Cc1ccc(C(=O)N2c3ccc(Br)cc3[C@@H]3C=CC[C@@H]3[C@H]2c2ccc(Br)cc2)cc1	245238010	CKNVKZDVAFQTSJ-OTNCWRBYSA-N	523.268	7.581	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2912675	BKLZWDGPVSWIDJ-LMSRTUJASA-N	582.509	5.431	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]23)cc1	100670196	BLGZRELJJCUEBF-HJOGWXRNSA-N	534.395	5.812	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1OC	100730814	LRVFUUCGUNDMII-YADARESESA-N	560.242	6.177	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c3ccccc32)cc1C	100872046	ASEYITUXWGDKAN-FJLSXJCYSA-N	527.671	5.621	10	50	KKCA	
C/C(O)=C(/N=N/c1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1)C(=O)Nc1ccccc1	103665406	BTNCTWUHNXFUEN-YSQJSWIUSA-N	508.581	6.030	10	50	KKCA	
Cn1c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21	334163534	WFISUPAKBKJDOQ-LQFQNGICSA-N	573.696	7.669	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl	8440356	XYGMQXIOMCZKSB-RISWYLRJSA-N	610.961	5.622	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	100840425	DJPJNSWOWSXZSR-IMRQLAEWSA-N	559.688	6.495	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1Br	150633712	WJLHFCUXSBNYCT-YZSQISJMSA-N	658.603	6.514	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1	169617574	QKMLZRRUSQKQLB-PWRODBHTSA-N	525.866	5.054	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1	226612340	UAJVMCLXWSULPS-SMIHKQSGSA-N	544.401	5.268	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCC(C)(C)N(C(=O)c5cn6c7c(cc(F)cc7c5=O)CC[C@H]6C)C4)nn3)c2)n1	2325844078	YGXSNEASNSOHLS-GJZUVCINSA-N	650.759	6.037	10	50	KKCA	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3OCC=C(C)C	2332925051	GCQRMAWIXNXDSJ-QCVLWIRQSA-N	547.696	5.183	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OCCC(C)C	100838595	KBKNWHGWRPPQCS-MGVXIEOLSA-N	567.780	8.235	10	50	KKCA	
COCCn1c(C)c(C)c2cc(C(=O)N3CCC[C@](O)(c4cn(-c5ccc(Br)cc5Cl)nn4)CC3)ccc21	2325831621	LJNKNHBSICPSDS-MUUNZHRXSA-N	600.945	5.415	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c(C)n1-c1ccc(F)c(Cl)c1	3267682	PADIUSIDOHXGOW-UHFFFAOYSA-N	578.134	7.501	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	9374809	RSHDJWPZJHGOQS-UQQQWYQISA-N	505.709	6.966	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2	33353392	PIDUYHCIRUKOHX-MSXFZWOLSA-N	550.658	6.131	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1	100872648	TZGKGMUTMBXIFZ-LCUIJRPUSA-N	527.671	5.369	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1C	102303255	GCKWEQVNSQDDRC-WAYQORIRSA-N	548.927	7.060	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@@]12C	253611281	ONMZIPMOVQAMQO-KZNVUMHPSA-N	566.694	6.414	10	50	KKCA	
CN(C)c1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]3S(=O)(=O)c2ccccc2)cc1	257357978	RBTDZFJOBJFWFR-WTHUITSTSA-N	571.764	5.807	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)CCc6c(C)nc7c8cccnc8nn7c6C)CC5)no4)nn3)c2)n1	2325843652	LIMPDGLGTPNOMH-UHFFFAOYSA-N	712.819	5.403	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1F	100871110	LJJMEZHXLXDQTN-CEUNXORHSA-N	603.741	6.928	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCCN(Cc5cc(C(=O)N(C)Cc6cc(F)ccc6Oc6ccc(SC)cc6)no5)C4)nn3)c2)n1	2325845946	UVCIPWXXESWYKL-SSEXGKCCSA-N	763.900	7.571	10	50	KKCA	
COc1cccc([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2OCc2ccccc2)c1O	2085484	PJUQPZADFVVOGD-MHZLTWQESA-N	574.431	5.654	10	50	KKCA	
COc1cc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O	6395728	FNDSXTCGEGQPCV-LJQANCHMSA-N	533.753	5.509	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21	16731951	GVGLPHDLPXPTEX-MRCUWXFGSA-N	515.498	5.800	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)c6cc(C7CC7)nc7c6cnn7Cc6ccncc6)CC5)no4)nn3)c2)n1	2325844872	SUYMIFXMPNBHOZ-UHFFFAOYSA-N	736.841	5.942	10	50	KKCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	2333204	SYQSWDIWGUOVFK-MRCUWXFGSA-N	533.597	5.452	10	50	KKCA	
Cc1ccc(Nc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)O)c4)c4ccccc34)c3cccc(S(=O)(=O)O)c23)cc1	4366416	JLGHRHTZYNYXMD-JKWOPUAESA-N	651.726	9.369	10	50	KKCA	in-vitro
Oc1ccc(Br)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21	104169250	RBNNCUPYEPLFCE-ZEQKJWHPSA-N	540.244	7.857	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c(C)n1-c1ccccc1	1746521	ACTIMXGUZNHFAY-UHFFFAOYSA-N	525.699	6.709	10	50	KKCA	
O=C1O[C@H](C(Cl)(Cl)Cl)c2c(O)c(O)c3c(c21)[C@H](C(Cl)(Cl)Cl)O[C@H](C(Cl)(Cl)Cl)O3	104100445	XGIHPIQVYWFJKG-QXFUBDJGSA-N	576.254	6.196	10	50	KKCA	
O=S(=O)(O)c1ccc(Nc2cc3c(nc4ccccc4[n+]3-c3ccccc3)c3ccccc23)c(S(=O)(=O)O)c1	6474035	GXKORUXCMPSDOY-UHFFFAOYSA-O	558.617	5.055	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(C)c2)SC1=S	8766495	TZLVVZUWUKVWJO-SOSVVEOHSA-N	533.763	7.664	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101128073	VAPREGCESNOMHH-LHLOQNFPSA-N	558.773	5.996	10	50	KKCA	
O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)Nc1nc(-c2ccccc2)cs1	1192203	AUBWROZXIAQCGO-IUXPMGMMSA-N	506.461	5.957	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(OC)cc3)c3ccccc32)S1	8435526	PEURBOKFPKNOJR-UHFFFAOYSA-N	569.726	5.991	10	50	KKCA	
Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@@H]2[C@H]1c1ccc(N2CCOCC2)cc1	8450944	SEZBQIVMXUPAFS-HRKXOMJVSA-N	583.758	5.562	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838898	KXSWGMLKEOMBNL-DYACUJSXSA-N	581.807	8.536	10	50	KKCA	
Cc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2c(O)ccc3cccc(S(=O)(=O)O)c23)c(C)c1	4537143	UGAHHGLYCNITTJ-PAMTUDGESA-N	540.579	6.486	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3cc(C)ccc32)S1	8431795	VGXQYAAMQSXYDF-UHFFFAOYSA-N	505.683	5.387	10	50	KKCA	
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	100148902	BWOWWNUNCWWQPW-HMAPJEAMSA-N	545.846	5.622	10	50	KKCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4cccnc4Oc4ccc5c(c4)OCO5)c4ccccc34)[C@H]21	253414123	WOFCPYMAKVBYKN-YTTGMZPUSA-N	573.609	5.343	10	50	KKCA	biogenic
Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@@H]2[C@@H]1c1ccc(N2CCOCC2)cc1	8450945	SEZBQIVMXUPAFS-XQGCEBJKSA-N	583.758	5.562	10	50	KKCA	
O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	100840509	QLORNXJPBRBQDF-ONUIUJJFSA-N	573.671	6.323	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCC(C)(C)N(C(=O)c5nn(-c6ccc(Cl)cc6F)c6c5CCC6)C4)nn3)c2)n1	2325832558	KYRXCKACOGJPEZ-XMMPIXPASA-N	670.193	6.543	10	50	KKCA	
O=C1/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)SC(=S)N1c1ccc(Cl)cc1	2506091	JSGVPUYJKIPMNL-CIAFOILYSA-N	506.863	7.632	10	50	KKCA	
COc1ccc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC	2896907	UPQDMOORTOLYCU-IUXPMGMMSA-N	575.792	5.746	10	50	KKCA	
O=C(N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1	100734509	WNHQZDKEYLQIEB-NTRCVGOGSA-N	541.291	7.168	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	229900116	AAUDKHAXAJGKJQ-GSDHBNRESA-N	540.457	6.498	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Br)cc1	2918873	AMIGUFSSUWOTIB-VCHYOVAHSA-N	549.277	5.995	10	50	KKCA	
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O	3775575	QBKSWRVVCFFDOT-UHFFFAOYSA-N	518.562	6.382	10	50	KKCA	aggregator,endogenous,investigational
O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	254441583	JUOLCLNTCNALHM-LQQABFESSA-N	532.884	6.914	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	13801847	IVYVIMBPIGZGOD-ULJHMMPZSA-N	507.681	5.812	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1C	26687356	GJPIEPOQHXDRAX-PJIZFRNJSA-N	530.694	6.106	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N[C@@H](C)c3ccccc3)nc12	100738013	DVQXUGUUMUIFND-JHMOUWFPSA-N	526.687	5.620	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	100838540	RXJSJHGQQMIZHE-YMCFUUGVSA-N	605.738	5.646	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c1	100840488	ZMTYDVCRQHRESI-XGPRFBRNSA-N	533.719	6.407	10	50	KKCA	
Cc1cc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)ccc1Cl	229909037	GDXJUTXJDULEIE-BDTNDASRSA-N	550.792	5.106	10	50	KKCA	
CCOc1cccc2c1N(C(=O)COc1ccccc1)C(C)(C)C(=S)C2=C1SC(C(=O)OC)=C(C(=O)OC)S1	8386598	NQQLVBDHEMUBAZ-UHFFFAOYSA-N	585.725	5.366	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3ccccc3)c3cc(OC)ccc32)S1	100144892	QFUQXYAZNXYQSZ-KRUMMXJUSA-N	573.761	7.585	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	100799432	HIAQPSPZXKMOIG-TZFALNRWSA-N	542.126	6.113	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)c(C)c1	100840486	WADARGYOQPKVPV-XSVYLIDLSA-N	598.772	8.523	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3cccc4ccccc34)cc2)SC(=S)N1Cc1ccco1	100840501	LTWKUMKAMKZGRQ-RGXNXFOYSA-N	599.737	8.266	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	230200190	XFKQAZQMKHVCCR-UPRLRBBYSA-N	539.603	5.892	10	50	KKCA	
O=C1c2cccc(N3CCN(Cc4cc(Cl)ccc4O)CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1	12042017	JEARDWJXAMLZJK-UHFFFAOYSA-N	545.064	5.288	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100872806	NSXQWTJAOANEBG-PGIRIEJUSA-N	578.513	5.767	10	50	KKCA	
COc1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C/C=C1\CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CCCS(=O)(=O)O)=C1N(c1ccccc1)c1ccccc1)S2	150339047	VSHQROLZRRURRF-UHFFFAOYSA-O	859.106	9.041	10	50	KKCA	
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(N)c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)cc4)cc3)cc2)cc1	256271658	KZKGWVLEJATMQM-UHFFFAOYSA-N	757.828	8.489	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(I)cc1	2381816	MQEBIGKMGPESSE-GHRIWEEISA-N	542.489	5.753	10	50	KKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	2668309	GMZLUBZCRWROHO-CCPXZDFDSA-N	525.699	7.118	10	50	KKCA	
CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O	26503153	POCIDJKSKJCAOO-PYCFMQQDSA-N	506.697	5.073	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1C	33351046	ZWVMKXAMWBFUJP-YZSQISJMSA-N	511.672	6.648	10	50	KKCA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1	245328546	UWNISXSIGOHIFQ-AHJPOUOGSA-N	547.724	8.010	10	50	KKCA	
Cc1cc(CN2CCN(Cc3cc(C)cc(C4(C)CCCCC4)c3O)CC2)c(O)c(C2(C)CCCCC2)c1	19848949	DKHGGZCJZYXXPW-UHFFFAOYSA-N	518.786	7.476	10	50	KKCA	
CCCCCC1CCC(c2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(C5CCC(CCCCC)CC5)cc4)c4c3C(=O)c3ccccc3C4=O)cc2)CC1	150485350	BEDAVKJQEZYQIP-UHFFFAOYSA-N	751.024	12.675	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227251606	FERJTWXPDVGRTE-ZDCRTTOTSA-N	572.104	8.088	10	50	KKCA	
COc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)c(OC)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1N	257347321	DZXPRYUVRGUYGO-UHFFFAOYSA-N	712.766	8.166	10	50	KKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc1	1857524817	MIIUCHHUSGDRNF-UHFFFAOYSA-N	532.648	6.357	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)N[C@@H]6CCCN(Cc7cccc(C(F)(F)F)c7)C6=O)c5)CC4)nn3)c2)n1	2325845814	RHUTUUNSCQCKMD-UUWRZZSWSA-N	781.840	6.237	10	50	KKCA	
CCC[C@@H]1CN(c2cccc(C(F)(F)F)c2)CCN1C(=O)c1cccc(C(=O)N2CCC(n3cc(-c4cc(N(C)c5ccnc(OC)n5)ccc4C)nn3)CC2)c1	2325846786	QHCYKQSZWOTIRZ-PGUFJCEWSA-N	781.884	7.447	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2915836	OKVZDTKSGRJJHG-LAUBZIAYSA-N	588.129	5.097	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838493	WXZSLJSCHPXGRP-ONUIUJJFSA-N	545.661	6.105	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1	100871361	RBHWUIMNBAIBPL-DXSHVULOSA-N	539.726	7.681	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229613775	PBDXHYMPLMNADN-GSDHBNRESA-N	530.451	7.042	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)cc(OC)c1OC	1767162	XDSCDQHOAKUBDF-FSJBWODESA-N	585.128	6.397	10	50	KKCA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	245253791	QFKWKKLVLPCZQF-GCNACTRFSA-N	512.480	5.563	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	254758809	HZOFJAVOORGTFE-VAQPCGKESA-N	699.372	11.445	10	50	KKCA	
CN1c2ccccc2Sc2cc([C@@]3([C@]4(c5ccc6c(c5)Sc5ccccc5N6C)C(=O)c5ccc(Cl)cc5C4=O)C(=O)c4ccc(Cl)cc4C3=O)ccc21	2049513521	AIGICXQLVCOSQQ-NDOUMJCMSA-N	781.742	10.793	10	50	KKCA	
O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1	97976825	OMWMBIVCFGKMJY-UHFFFAOYSA-N	652.662	7.409	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1C1CCCC1	100838526	INSTZWKOQACBNE-VEILYXNESA-N	572.155	7.916	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S	101129652	KCAJFHUZCNHRKR-LYBHJNIJSA-N	553.775	7.398	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	230200210	CZWIGQKWMMYNIQ-OJDZSJEKSA-N	543.594	6.541	10	50	KKCA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3cc(OC)ccc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	227240659	LJAAUILCCWGXDI-QAXCHELISA-N	589.619	6.168	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1C	1875901	XYZGCEPECDYNNX-VCOZGABYSA-N	553.731	5.025	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)SC2=S)cc1	2194598	DDJZEXNXNRKMOZ-XYGWBWBKSA-N	513.644	5.958	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)c(C)c1	8766529	ASLVDPFMYUREHK-ULJHMMPZSA-N	507.681	5.874	10	50	KKCA	
COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	229897298	UZMDMILSROMWCO-DTXPUJKBSA-N	529.567	6.151	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838505	MOXWRYYFLKKXAD-NVYRNGPJSA-N	599.797	8.675	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	100872855	OYRUIIUYOLCKRT-DDJBQFQUSA-N	535.735	5.180	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c([N+](=O)[O-])c2)SC1=S	101129946	DUZXHEVEXPGOLV-JJIBRWJFSA-N	536.679	6.628	10	50	KKCA	
Cc1ccc(N(C=O)c2ccc(Nc3ccc(C)cc3Br)c3c2C(=O)c2ccccc2C3=O)cc1	106659998	IQIIKZACHBUECH-UHFFFAOYSA-N	525.402	6.879	10	50	KKCA	
CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N/c3ccc(OC)cc3)c2)c(C(C)(C)CC)c1	150345574	GKFRFXGNFWGAEB-HXCDDTQOSA-N	806.191	10.291	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)c(C)c1	9374672	LYQIMAOEOWDIML-BWAHOGKJSA-N	521.708	6.264	10	50	KKCA	
COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(Cc2ccccc2)C1=O	100314603	JFIJASTZLXNVHY-LFVJCYFKSA-N	522.604	5.463	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC	100870999	DQORVVSOMHNHPA-KQWNVCNZSA-N	537.663	5.403	10	50	KKCA	
CN1c2ccccc2Sc2cc([C@]3([C@]4(c5ccc6c(c5)Sc5ccccc5N6C)C(=O)c5ccc(Cl)cc5C4=O)C(=O)c4ccc(Cl)cc4C3=O)ccc21	2049513522	AIGICXQLVCOSQQ-PIYFIQLCSA-N	781.742	10.793	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	229899371	PXRCVVHOVNZSKH-JBOQNHBVSA-N	531.558	6.590	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229908916	LNGOJRBOVGDPMW-NHKHRBQYSA-N	582.077	6.735	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229946097	MDCFYZITPJQDPW-DCMFLLSESA-N	569.613	5.937	10	50	KKCA	
COc1ccc(-c2c(C)oc3cc(OCC(=O)Nn4c5c(c6ccc(OC)c(OC)c6c4=O)C(=O)c4ccccc4-5)ccc3c2=O)cc1OC	824605355	VYTUOCPDHDSOLB-UHFFFAOYSA-N	674.662	5.478	10	50	KKCA	biogenic
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc(F)cc5)C[C@@H]4c4ccccc4O)cc3n2)cc1	8455110	MXWVIVJHJUUSNI-HHHXNRCGSA-N	587.577	7.375	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227240157	BHEOWBWDVLMDJY-AWCRTANDSA-N	560.447	6.765	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(I)cc3)c3cc(OC)ccc32)S1	150454110	YUINCPBOVXEMGW-UHFFFAOYSA-N	667.568	5.815	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229937127	ZXBKDJIBTDEEBP-DCMFLLSESA-N	555.630	6.410	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3cc(OC)ccc32)S1	8434901	KOWPQFTUGWWTOL-UHFFFAOYSA-N	555.699	5.519	10	50	KKCA	
COc1ccc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1OC	8443794	NXRIQRHONINHPK-FMCGGJTJSA-N	675.912	6.638	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S	33660678	OMEQYPNECLHHHM-MSPRMREJSA-N	519.736	7.356	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2cc(Br)ccc21	97946503	WYDNCQAGQFSIRB-HNENSFHCSA-N	521.889	6.021	10	50	KKCA	
O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100840338	AXVGSPAACZBGMO-ONUIUJJFSA-N	590.126	6.838	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)cc1C	13802106	AHEXXGMTMLYNFU-BWAHOGKJSA-N	521.708	6.264	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c(C)c1	16701081	CWSMAWFJVXOBSE-LTXUPPABSA-N	516.667	5.716	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	245246482	MSOISGVNYRETKW-HZFRXHCASA-N	618.483	6.691	10	50	KKCA	
C[C@H]1CN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc23)C[C@@H](C)O1	29747845	SMKRZVBETWXZBM-BETUJISGSA-N	528.321	5.681	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	230199262	UJCVQXBJIIHGRO-JIMJEQGWSA-N	544.003	5.388	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	254758807	HZOFJAVOORGTFE-DNBOTZGPSA-N	699.372	11.445	10	50	KKCA	
O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S	2303087	LWRGUUDHXGDSDQ-WHYMJUELSA-N	537.540	6.096	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	16730746	AXRUTLZZGMMNKW-DQRAZIAOSA-N	514.072	5.477	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	100836478	RBWJESBXBYJOQP-VHXPQNKSSA-N	567.614	5.505	10	50	KKCA	
CCOc1c(I)cc(I)cc1/C=C1/SC(=S)N(c2ccc3c(c2)OCO3)C1=O	150392020	JUMJUYKAFGFLSZ-OMCISZLKSA-N	637.258	5.429	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229902402	FVETZJSMPUVHLC-YPKYBTACSA-N	573.620	6.468	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@@]12C	257356131	GBQFJPXLAGBBBW-YRLGNQQGSA-N	802.920	8.846	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1C	2307395	DKAKOZRENDQBAP-UHJOHYAFSA-N	502.640	5.326	10	50	KKCA	
O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccccc3Cl)cc1C2=O)c1ccccc1Cl	43190986	LDLOBKCZWUTYDG-UHFFFAOYSA-N	515.352	6.273	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)c(Br)c3)SC2=S)cc1	210076740	SQHGIABMIUVDAY-ZVHZXABRSA-N	540.504	6.747	10	50	KKCA	
COc1cc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O	1952268	DRFLSJGKCUTLFM-APSNUPSMSA-N	561.765	5.443	10	50	KKCA	
CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S	2520523	IPBNVGZZCFHWLW-WGARJPEWSA-N	580.562	8.035	10	50	KKCA	
CCCCOCCOc1c2c(cc3c1ccc1ccc4c(OCCOCCCC)c5c(cc4c13)C(=O)[C@H]1CC3=C(C[C@H]1C5=O)CS(=O)(=O)C3)C(=O)[C@@H]1CC3=C(C[C@@H]1C2=O)CS(=O)(=O)C3	150662144	KQUKXZZRKPJMMQ-ZETZLPESSA-N	909.088	7.798	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229904938	FILWQPBIHZZSNB-YPKYBTACSA-N	594.038	6.813	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229947471	CCNFRGPBMDDGDG-JBOQNHBVSA-N	589.619	6.168	10	50	KKCA	
CCCCOc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC	33352552	PHTKMQXFFJGPDD-CJLVFECKSA-N	509.653	5.078	10	50	KKCA	
C(/C=C/C1=[N+](Cc2ccccc2)c2cccc3cccc1c23)=c1c2cccc3cccc(c32)n1Cc1ccccc1	685944804	ZFDYXWZHZVYFPP-UHFFFAOYSA-N	525.675	8.399	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(C[C@H](CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	200902898	HUEXOUHCCSVYLP-YEKMVJANSA-N	644.492	9.248	10	50	KKCA	
COc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3O)c(OC)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O	257347413	HHIMHPSTBORQAB-UHFFFAOYSA-N	714.734	8.413	10	50	KKCA	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc([C@H](c4ccc(N=Nc5ccc(O)cc5)cc4)C4CCCCC4)cc3)c(O)ccc2c1	257347471	IRYHBCRRNRAQKP-XIFFEERXSA-N	700.795	9.287	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	1888894	CTROWVRUMOADLR-DQRAZIAOSA-N	514.072	5.477	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)c(=O)n(-c2ccccc2)n1C	1889262	ZLZHTRSJZYVMFR-STZFKDTASA-N	518.576	5.058	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)cc1	2532932	WNTQHIFYRGDBRI-ONUIUJJFSA-N	546.117	7.383	10	50	KKCA	
COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1	3882897	DJUFPMUQJKWIJB-UHFFFAOYSA-N	518.061	6.086	10	50	KKCA	world
CCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1	95101025	AVERNFJXXRIVQN-NLXQZVPMSA-N	636.708	7.979	10	50	KKCA	in-vitro
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12	101128890	SHCPMHCMWSOCQJ-LHLOQNFPSA-N	602.185	5.427	10	50	KKCA	
COc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc4ccccc34)C2=O)cc1C(=O)O	16349475	HOYZNQSGPQDQHO-JJIBRWJFSA-N	506.514	5.438	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	100837983	YRSPOGJCNFDKPO-OSYJHYBZSA-N	622.193	6.160	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227069241	QEZKAOAWSFWAAY-NXCFDTQHSA-N	558.447	6.637	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1	100893119	KZVRUGMJGJLJCS-LCUIJRPUSA-N	543.670	5.069	10	50	KKCA	
CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2Cc1ccc(CN2c3ccc(OCC)cc3-c3c(ssc3=S)C2(C)C)cc1	150426326	VMKUCBWZGHZVCJ-UHFFFAOYSA-N	721.098	12.034	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(Cl)cc3Cl)c3ccccc32)S1	8431712	LEXUSDOBIWPOIA-UHFFFAOYSA-N	580.536	6.509	10	50	KKCA	
CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1cc(O)c(O)cc1O[C@@H]4C=C(C)C)C=CC(C)(C)O2	13130933	ZZPIXEJZTXAVCX-JOCHJYFZSA-N	502.563	6.669	10	50	KKCA	endogenous,in-man
Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12	25576988	UBLCMNDKWHWZGA-BVAGGSTKSA-N	505.799	7.204	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1OC	25579007	WWHNLQSYMLAGRU-YADARESESA-N	515.791	6.068	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1C	101129999	LBGPCFLYQIIIHX-XIEYBQDHSA-N	549.718	6.483	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC)C2=O)cc1	9427547	BFBXSYONFYCTQM-QOMWVZHYSA-N	519.736	7.500	10	50	KKCA	
Nc1ccc(Oc2ccc3nc(-c4ccc(C(=O)c5ccc(-c6nc7ccc(Oc8ccc(N)cc8)cc7nc6-c6ccccc6)cc5)cc4)c(-c4ccccc4)nc3c2)cc1	150407059	GQLWKVWZRIFSCI-UHFFFAOYSA-N	804.910	12.221	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229939696	WLJXMGCCAKOXMH-FRXPANAUSA-N	590.473	6.774	10	50	KKCA	
C/C(O)=C(\N=Nc1ccc(-c2ccc(N=Nc3c(O)ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2C)c(C)c1)C(=O)Nc1ccccc1	257347791	ULDQAJBXYMETCK-OJJPJTGZSA-N	715.766	8.250	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	13647638	BSSDXAKAUUKYFH-IMRQLAEWSA-N	533.763	7.664	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)SC1=S)Nc1cccc(C(=O)O)c1	150406698	SESMTBSXIRXFSB-OCEACIFDSA-N	728.896	5.713	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229909680	KTGBCVVFEIEYEJ-OJDZSJEKSA-N	559.593	6.159	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	245246857	PUPCOLTZMGEGFH-XQKNLLDYSA-N	557.577	6.067	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	2375868	HGJHHAYFSRWJBE-ORLXONFSSA-N	519.692	5.954	10	50	KKCA	
COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc(C(C)C)c2O)cc1	3620743	KSTGXHRTRYQNAK-UHFFFAOYSA-N	510.033	5.120	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1C	2216296	LRKXGNLGTWSHCG-NAZSJVEXSA-N	519.692	6.017	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCC[C@@H]2[C@@H]1c1ccc(N(C)C)cc1	8450941	FBRXBANJMIRPCT-DWWAGAQDSA-N	564.656	6.166	10	50	KKCA	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)c4ccc(OC)c(OC)c4)cc2C3=O)cc1OC	100690262	IUQITYNTRLFDBD-UHFFFAOYSA-N	566.566	5.001	10	50	KKCA	
CCN1/C(=C\C=C2/SC(=S)N(CCCCCC(=O)OC(C)C)C2=O)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	150628441	OMBUGIISIOCZBY-AEIVTEARSA-N	652.842	8.570	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4Cl)c4ccccc43)SC2=S)cc1	100872080	QYQCQKJUELYTFX-IZHYLOQSSA-N	564.088	5.148	10	50	KKCA	
O=C1/C(=C\c2cccs2)SC(=S)N1CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	26771433	HWKJWGUNMHXFQY-DEDYPNTBSA-N	515.106	6.822	10	50	KKCA	
Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5)cc4)cc3)c(O)c12	150339665	STOOUUMSJPLRNI-ITEZJMJWSA-N	768.746	9.148	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)CNc6nc(C)nc7sc(-c8ccccc8)cc67)CC5)no4)nn3)c2)n1	2325844327	FALKAQUXUKHDKH-UHFFFAOYSA-N	741.882	6.655	10	50	KKCA	
CCOc1cccc2c1N(C(=O)c1cccc(OC)c1)C(C)(C)C(=S)C2=C1SC(C(=O)OC)=C(C(=O)OC)S1	8386958	LBRGABCORINEAI-UHFFFAOYSA-N	585.725	5.609	10	50	KKCA	
O=C1c2ccccc2C(=O)C1(c1ccc(N2CCSCC2)cc1)C1(c2ccc(N3CCSCC3)cc2)C(=O)c2ccccc2C1=O	150405856	XOJSDFNULDUKNX-UHFFFAOYSA-N	644.818	6.127	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C(C)C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227251586	FERJTWXPDVGRTE-DSPMFFIESA-N	572.104	8.088	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229926147	YNGCDUIEZYSJGY-OJDZSJEKSA-N	559.593	6.159	10	50	KKCA	
Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	238950209	XCYVILKUOIUPNR-NRFANRHFSA-N	520.873	6.823	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1OC	248147244	XXBJCPKIUIVABD-CYFREDJKSA-N	550.236	6.721	10	50	KKCA	
O=S(=O)(O)c1ccc2c(N=Nc3ccc(N=Nc4ccc(Nc5ccccc5)c(S(=O)(=O)O)c4)c4ccccc34)c(O)ccc2c1	257347209	AAOMRJLIQLGUDX-UHFFFAOYSA-N	653.698	8.766	10	50	KKCA	
Cc1cc(CN(Cc2cc(C)cc(C3(C)CCCCC3)c2O)CC(C)C)c(O)c(C2(C)CCCCC2)c1	12445133	CBRYBMOQMOCFPQ-UHFFFAOYSA-N	505.787	8.816	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229894855	HYOTWMNXEIRRJI-OJDZSJEKSA-N	559.593	6.159	10	50	KKCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	1213003	FJJFMPFEPYQPEJ-VSKRKVRLSA-N	550.792	5.106	10	50	KKCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21	16730858	WNKBBXSIWVAIRK-BZZOAKBMSA-N	513.644	5.060	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@@]12C	257347371	GBQFJPXLAGBBBW-HTQLFZOESA-N	802.920	8.846	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1C	100871477	IVERBBCDQHIQMV-ULJHMMPZSA-N	535.691	6.093	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1Br	101129674	LRSHBHZZFUQCCO-OAKZWBAKSA-N	576.541	7.273	10	50	KKCA	
O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5ccc(Nc6ccccc6)cc5c4O)cc3)cc2)ccc1O	150344066	GNBQDUZSFCDONM-HVMBLDELSA-N	659.680	9.437	10	50	KKCA	in-vitro
CCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc2c1CCCCCCCCCCC2	8455483	CTANUYONGFORHF-VXKWHMMOSA-N	503.705	6.920	10	50	KKCA	
O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC(=S)N1Cc1ccccc1	15769369	WZIIIMAPHDKLRB-YBFXNURJSA-N	501.383	6.019	10	50	KKCA	
[N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21	215946419	SYCHFKJSIPYARI-UHFFFAOYSA-N	596.210	6.710	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	227066734	GLPAZNJHLYOPHG-DTXPUJKBSA-N	580.467	7.318	10	50	KKCA	
CCCC[C@@H](CC)Cc1sc(C[C@H](CC)CCCC)c2c1C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O	1501018223	HETICFAGRUKZDA-WOJBJXKFSA-N	766.752	13.085	10	50	KKCA	
O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CC(=O)N(Cc1ccccc1)c1ccccc1	1767003	NJTQGCOOBUIQIL-JCMHNJIXSA-N	523.477	5.884	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2912472	CULWGFYPKDYEKG-RISWYLRJSA-N	582.509	5.431	10	50	KKCA	
CCN1C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21	3872976	XKWQNWOHLZAFPS-UHFFFAOYSA-N	525.331	7.803	10	50	KKCA	in-vitro
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S	8836485	UIXSESDTQYUVKC-LYEHZDMLSA-N	521.708	5.768	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(-c5ccccc5)cc4)C(=O)[C@@H]23)cc1	18107641	ZJXSZRZUIHMEJF-PKTNWEFCSA-N	513.549	5.357	10	50	KKCA	
Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@H]2[C@@H]1c1ccc(N2CCOCC2)cc1	8450943	SEZBQIVMXUPAFS-CZSOOGBKSA-N	583.758	5.562	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1	33353125	SSFAFBRLQLHNAE-UGOBPDKASA-N	579.897	7.040	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Br	101129740	QUZXSPZZKVMWFE-MEGCXXLRSA-N	556.507	5.691	10	50	KKCA	
Cc1ccccc1[C@@H]1N(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2C)C12C(=O)c1ccccc1C2=O	101452782	QGUHIMVNUYHLME-NOCHOARKSA-N	587.675	7.532	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230200027	YYBFONXIOKNSMW-FRXPANAUSA-N	529.567	6.151	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc([N+](=O)[O-])c1	797206	KXBJGCSMHYJCPY-QCDSWUKFSA-N	563.949	5.987	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Br)ccc2O)cc1OC	97976820	VFEIETOQNYMHJI-NTKDMRAZSA-N	550.236	6.721	10	50	KKCA	
Cc1ccc2nc(-c3ccc(/N=N/c4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)cc3)sc2c1S(=O)(=O)O	150344855	PYBFBYFQKQKBCP-QNEJGDQOSA-N	636.758	7.766	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3N=Cc4ccccc4[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	245245565	DFFWJZSCXOUYIE-HZFRXHCASA-N	560.581	5.648	10	50	KKCA	
CN(C)c1ccc(/C=C/c2cc[n+](CCCNC(=O)c3ccc(C[C@H]4C#CCCCCC4)cc3)cc2)cc1	101355181	GCBNCNXLERGUMZ-SSEXGKCCSA-O	506.714	6.157	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	229645611	GIWHFOAGGSDEJP-DTXPUJKBSA-N	540.575	5.323	10	50	KKCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4nc(-c5ccccc5Cl)no4)c4ccccc34)[C@@H]21	888090760	RSHYGMDCOWHMRP-SSEXGKCCSA-N	567.049	5.198	10	50	KKCA	
COc1cc(C(=O)[C@@H](Cc2ccccc2)NC(=O)CCc2cc(O)c(O)c(OCc3ccccc3)c2)ccc1OCc1ccccc1	4565998	CPEJSKCOKIPEGR-JGCGQSQUSA-N	631.725	6.807	10	50	KKCA	
Cc1ccc(N2[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H](c3ccccc3)C23C(=O)c2ccccc2C3=O)cc1	226340256	GFOWAEMFYLXLQZ-CZNDPXEESA-N	573.648	7.224	10	50	KKCA	
O=S(=O)(Nc1cccc2ccccc12)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2	111440664	JCQQXKPXIBFDRH-XJGOYTCSSA-N	531.475	7.230	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1OC	100730817	LRVFUUCGUNDMII-NTKDMRAZSA-N	560.242	6.177	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N[C@@]34C[C@H]5CC[C@H](C3)[C@@H](C5)C4)C2=O)SC1=S)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3	251528744	XKLYZHYCBDGEIV-KJQBEIOZSA-N	701.018	5.505	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S	100840327	IEYZCRPHBAANGF-QPLCGJKRSA-N	571.164	7.054	10	50	KKCA	
CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350744	VCKVBZDSIXKJQE-WGARJPEWSA-N	626.960	5.643	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	150364236	DCGOCNUUHHYXJM-WUGQJGQESA-N	718.673	7.267	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3cccc(Cl)c3)C23C(=O)c2ccccc2C3=O)cc1	659417	RQCAJTKSKJJYBV-NEEKEDPPSA-N	532.979	6.387	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCC[C@H]2[C@@H]1c1ccc(N(C)C)cc1	8450939	FBRXBANJMIRPCT-RTLLJNQLSA-N	564.656	6.166	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838514	VATSYIPQVKVCRV-NVYRNGPJSA-N	616.252	9.189	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4C[C@@H](C(=O)N(C)Cc5c(OCc6ccccc6)ccc6ccccc56)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325836395	LPROAYXXCCECNL-XLWWBGEVSA-N	768.919	7.761	10	50	KKCA	
CCOc1cccc2c1N(C(=O)/C=C/c1ccc(OC)cc1)C(C)(C)C(=S)C2=C1SC(C(=O)OC)=C(C(=O)OC)S1	97959105	WMZAPNFYSLVBKD-DTQAZKPQSA-N	611.763	6.009	10	50	KKCA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	101130650	GMYMBSPELIBDTD-NCELDCMTSA-N	562.761	5.090	10	50	KKCA	
CCOc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2OCC)OC(=O)c2cccnc21	112969361	SKVLHBJJOXTLKQ-UHFFFAOYSA-N	517.670	6.034	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229952348	HELUHNMSOLNLLK-WIHCDAFUSA-N	583.640	6.327	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccc(Cl)cc1	647682	UFARQHNQMCGYAC-FDFHNCONSA-N	540.786	5.338	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3ccccc3)c3ccc(OCC)cc32)S1	1770496	YSJVNUBBWPDCKE-GDWJVWIDSA-N	587.788	7.975	10	50	KKCA	
CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccc(Cl)c(C)c3n2)cc1	20212690	PXUOWQRDRZVONZ-UHFFFAOYSA-N	500.042	6.397	10	50	KKCA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	229892287	GDLYATLKQXQMIE-CHQNGUEUSA-N	541.603	6.020	10	50	KKCA	
COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=N3)cc1OC	638143	NRPQAMCDEXJYMR-SXOMAYOGSA-N	516.001	5.227	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1F	2508723	KDQMORGJZYTJGM-UCHNXLLDSA-N	523.655	5.847	10	50	KKCA	
CCCCN(CCCC)CCNc1ccc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c2ccccc12	96026621	QWSPARPMYAAMGQ-ULIFNZDWSA-N	532.710	7.969	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)SC2=S)cc1	100893042	OCLHIVUDBGLTCM-FCQUAONHSA-N	551.487	5.776	10	50	KKCA	
CCN1C(=O)C(=C/C=C/C2=C(c3ccccc3)/C(=C/C=C/c3c(O)n(CC)c(=S)n(CC)c3=O)CC2)C(=O)N(CC)C1=S	685944552	LVSMIGDAEWNIAE-ARYUAFDSSA-N	616.809	5.790	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCC(C(=O)N5CCC(c6ncc(-c7ccc(F)c(F)c7)[nH]6)CC5)CC4)nn3)c2)n1	2325846188	ACNXBQDMHONDCE-UHFFFAOYSA-N	667.765	6.626	10	50	KKCA	
O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cccc(Cl)c1Cl	1766881	JSESACIPZVPJIA-RIYZIHGNSA-N	502.242	5.596	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838776	NGRCACPJXGRATD-ITYLOYPMSA-N	527.671	5.966	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c([N+](=O)[O-])c2)SC1=S	101129520	NXBYVGDWORNZAI-UBYGEMSKSA-N	564.733	7.264	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c1	2368214	QMSJJUXOMFSBNW-IMRQLAEWSA-N	525.699	7.038	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CSc3nc4ccccc4o3)c3ccc(OCC)cc32)S1	150440799	TUHOUCFFXFOPBM-UHFFFAOYSA-N	670.856	7.000	10	50	KKCA	
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	2520487	IPEHLNUAXLHGJE-ONUIUJJFSA-N	529.662	6.869	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	100785551	NFIMSMVUOKZXCG-TZFALNRWSA-N	542.126	6.113	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C)c3ccc(C(c4ccccc4)c4ccc5c(c4)C(=C4SC(C(=O)OC)=C(C(=O)OC)S4)C(=S)C(C)(C)N5C)cc32)S1	150454071	CMBQEVCNEWPKNI-UHFFFAOYSA-N	931.239	9.476	10	50	KKCA	
CCOc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1	1200064	GVQLOWNGYDYVQC-UHFFFAOYSA-N	526.636	5.239	10	50	KKCA	
Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O	49615740	RAYNZUHYMMLQQA-ZEQRLZLVSA-N	700.788	7.577	10	50	KKCA	in-vitro
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCN(C5CCN(C(=O)c6cc(-c7ccc(Cl)s7)nc7ccccc67)CC5)C4=O)nn3)c2)n1	2325845042	XMVWBHAVAINXOQ-YTTGMZPUSA-N	734.286	6.828	10	50	KKCA	
COc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)c(Br)c(Br)c1OCc1ccccc1Cl	8443666	XDVYJIHGEXYGJS-ODLFYWEKSA-N	669.595	8.021	10	50	KKCA	
CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	16699875	WERHQNHSJMSKCU-IWIPYMOSSA-N	518.063	6.603	10	50	KKCA	
COc1cc(NC(=O)[C@H](/N=N/c2ccc(-c3ccc(/N=N/[C@H](C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	150348891	CTCGHGAGCLXAHB-UZTGCPOJSA-N	752.055	9.308	10	50	KKCA	in-vitro
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	227248701	CJSXBFHBKAQADD-JBOQNHBVSA-N	582.458	7.757	10	50	KKCA	
Cc1cccc([C@H]2C3(O[C@@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	844588	ZXTGUCZKBJBWOQ-NEEKEDPPSA-N	532.979	6.387	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2C)SC1=S	9427887	OIACAXDJZBTGTQ-BWAHOGKJSA-N	505.709	7.028	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1cc(C(F)(F)F)ccc1Cl)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	169697099	ZMNPSEVWJBDGSK-HBMCJLEFSA-N	525.866	5.054	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(I)cc1	2917039	SAWAFZPPAWXTOJ-RGVLZGJSSA-N	561.832	5.183	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c(C)c1	12601869	IKZZNHHDHCJQQM-UHJOHYAFSA-N	502.640	5.326	10	50	KKCA	
CC(C)CC(=O)N[C@@H](Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl	100083358	ZKLXPBRMHZFPHR-JJEHFPDLSA-N	557.952	6.325	10	50	KKCA	
CCCCCCc1c(C)c2cc(O)c(O)c([C@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CC5)c2oc1=O	1857526489	JNJPFBDJWFSRKI-JOCHJYFZSA-N	531.605	5.201	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838502	ISHGYVFAEDYINU-USHMODERSA-N	557.716	7.649	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1sc2cc(C)ccc2c1Cl	150656587	RGSDHKMKQZUPII-XYGWBWBKSA-N	662.214	7.295	10	50	KKCA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2	226978733	ROFWOMKXJBZKPM-UMEGOILYSA-N	504.380	6.281	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3cccc(Cl)c3)C23C(=O)c2ccccc2C3=O)cc1	659421	RQCAJTKSKJJYBV-HVNZXBJASA-N	532.979	6.387	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)cc1C	27018684	COKGIDOXMYRBPK-XHPQRKPJSA-N	500.668	6.483	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838904	KPFLBHKHJUSFBJ-RRAHZORUSA-N	539.726	7.510	10	50	KKCA	
Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc(-c5ccc(-c6nc7cc(Oc8ccc(N)cc8)ccc7nc6-c6ccccc6)cc5)cc4)nc3c2)cc1	150407073	NIPNOLHTRYOHPQ-UHFFFAOYSA-N	776.900	12.657	10	50	KKCA	
CCC1=NN2C(=N)/C(=C/c3cc(I)c(OCCOc4ccc(C(C)(C)C)cc4)c(OC)c3)C(=O)N=C2S1	150455506	WZFRSCBZIQMCKZ-MGKZEPQOSA-N	632.524	6.084	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	229892817	DZRIOEPQOGXWMC-DTXPUJKBSA-N	548.013	7.104	10	50	KKCA	
CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(Br)c1OC	408873078	RGJACQULDMNKMN-UHFFFAOYSA-N	537.435	5.605	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229937527	NOYFWFXFCAVOKN-YPKYBTACSA-N	559.593	6.159	10	50	KKCA	
O=C(N[C@@H](Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl)Oc1ccc(Br)cc1	4558524	INNDXYQWMURHDN-LJQANCHMSA-N	542.648	7.761	10	50	KKCA	
COc1c(I)cc(I)cc1/C=C1\SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O	150437399	YCKJNUMQWOUNPT-AUWJEWJLSA-N	624.219	5.218	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229907902	WXCPSTBGKXECPT-OJDZSJEKSA-N	594.038	6.813	10	50	KKCA	
O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S	2672263	ORZZUOXPUSMLDW-MRCUWXFGSA-N	501.029	5.103	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1	12614997	GNSXNJZZUCKMAJ-AFCGFJAISA-N	502.640	5.406	10	50	KKCA	
CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(O)ccc3c2=O)cc1	19793907	YKNMOOSOMQCHJZ-UHFFFAOYSA-N	505.577	7.376	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	100775173	KDNWPQBEUDUSNY-XDQFEMHDSA-N	537.707	5.468	10	50	KKCA	
CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2C)cc1C)C(Cl)(Cl)Cl	102103483	TVUAQJUPNJVRGL-LCYJPPDJSA-N	528.937	7.398	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@]12C	257356129	GBQFJPXLAGBBBW-ODQPYHPRSA-N	802.920	8.846	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N[C@H](C)c4ccccc4Oc4ccc(Cl)c(Cl)c4)CCC5)nn3)c2)n1	2325847412	HNCIETSRQXLNEU-HSZRJFAPSA-N	724.653	7.601	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450889	KANAOCDEEXXPQK-UNDLXJOSSA-N	709.606	5.057	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	101076152	LEAFKDDUVRBFCD-OYUWMTPXSA-N	578.418	5.811	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)Nc4ccc(C(=O)OCC)cc4)C3=O)SC2=S)cc1	150469666	OHCMLYLRCPHDHG-OCEACIFDSA-N	728.896	5.110	10	50	KKCA	
O=C(C(=O)c1cccc(I)c1)c1ccc(C(=O)C(=O)c2cccc(I)c2)cc1	100453662	BZRSFTDIMXYQIN-UHFFFAOYSA-N	594.142	5.027	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1C	100838579	LWKFZEDDBJYUEE-COEJQBHMSA-N	599.778	7.098	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	13801632	VIVNDVSAVGUXIN-XHPQRKPJSA-N	519.736	7.356	10	50	KKCA	
CN(c1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Nc2cccc(S(=O)(=O)O)c2)n1	97943441	RGVYJSPNCNNDFJ-ULIFNZDWSA-N	722.139	5.051	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1	100774236	BFYIEODGSIWVFM-USHMODERSA-N	539.726	7.366	10	50	KKCA	
CNC(c1ccccc1)(c1ccccc1)c1ccccc1N(C)C(=O)c1c(OC)c2c(c(OC)c1N(C)C)OCO2	252488429	IRRMFGDVTNGTKO-UHFFFAOYSA-N	553.659	5.286	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ccccc4C(=O)N4C[C@H](C)C[C@@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)nn3)c2)n1	2325847805	RDJHYZXYCUJBJZ-VLAOEWOHSA-N	697.171	6.600	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)[C@@H]2CCC[C@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S	72131086	XGMCROHUTRXETK-OVVSRIRKSA-N	614.792	8.349	10	50	KKCA	in-vitro
COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(I)c1OCCOc1ccc(C(C)(C)C)cc1	150353613	QPGGZBKNVOKVCH-ITYLOYPMSA-N	659.611	7.457	10	50	KKCA	
CC[C@@H]1CCCCN1Cc1c(O)c(CN2CCCC[C@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O	251619849	DYXAVASMACJLPD-DHIUTWEWSA-N	504.671	6.400	10	50	KKCA	biogenic
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c(C)c1	254601149	MZIGKIGNTLXAOD-BIDSBYBNSA-N	560.938	7.531	10	50	KKCA	
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ncc(Cc4cccc([N+](=O)[O-])c4)s3)C2=O)cc1OC	59821644	HIZNFCKLKORJSV-HMAPJEAMSA-N	584.701	5.279	10	50	KKCA	
Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1	95101017	ATFARZXNCCWOKJ-MGDYUOCISA-N	737.780	8.699	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4Cl)c4ccccc43)SC2=S)cc1	100872082	OOWCPXDZMAFAHG-VHXPQNKSSA-N	550.061	5.106	10	50	KKCA	
Cc1ccc(C(=O)N2c3ccc(Br)cc3[C@@H]3C=CC[C@H]3[C@H]2c2ccc(Br)cc2)cc1	245238011	CKNVKZDVAFQTSJ-TZBSWOFLSA-N	523.268	7.581	10	50	KKCA	
CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2708641	JCOFNXSUXGRHQE-QQXSKIMKSA-N	546.117	7.381	10	50	KKCA	
CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c([C@@H](c2ccccc2)N2CCN(C)CC2)c1O	100739614	KFNLGKMSQIAJTK-HHHXNRCGSA-N	604.629	6.395	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1	100840170	JZANTORDKIJZTQ-BRPDVVIDSA-N	585.751	6.789	10	50	KKCA	
CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	150412228	DBPGLIPRSFLYOW-OEAKJJBVSA-N	650.345	5.550	10	50	KKCA	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc([C@@H](c4ccc(N=Nc5ccc(O)cc5)cc4)C4CCCCC4)cc3)c(O)ccc2c1	257347470	IRYHBCRRNRAQKP-MGBGTMOVSA-N	700.795	9.287	10	50	KKCA	
Cc1ccc2nc(N3CCC(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1	2672299	GACRVTBNUZLVRC-XQNSMLJCSA-N	518.708	5.072	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)SC2=S)cc1	2672460	VJMPXRLOXDHMSD-FCQUAONHSA-N	507.036	5.667	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OC(=O)c1cccc(C)c1	16349147	VMVCJRDBZDEHKE-HMAPJEAMSA-N	506.561	5.537	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ccc(C)cc32)S1	97990159	ARJYBAWKYFEALY-UHFFFAOYSA-N	570.670	5.418	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br	150390666	LYIWAGMTUDWSJZ-VULFUBBASA-N	704.506	8.267	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229934436	AUAFJXSRKWXSFS-FRXPANAUSA-N	571.629	6.029	10	50	KKCA	
Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(N=Nc5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5)c5ccccc45)c4ccc(S(=O)(=O)O)cc34)c(S(=O)(=O)O)cc2c1	257345486	UVPBSQSZCVRVOH-UHFFFAOYSA-N	941.960	9.820	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1cccc(F)c1	830024	OSBCEZWOCOXKIA-FYBSXPHGSA-N	536.942	6.218	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838508	MOXWRYYFLKKXAD-PVWQUUJCSA-N	599.797	8.675	10	50	KKCA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C(=Cc3ccc(N4CCOCCOCCOCCOCCOCC4)cc3)[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@H]1S(=O)(=O)c1ccccc1	150661657	ZEICYUBIMLUSDL-XWCIFQQQSA-N	790.013	5.644	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S	100871577	HSMOBWDFUYUIOJ-DDJBQFQUSA-N	535.735	6.077	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c3ccccc32)cc1C	100872048	ASEYITUXWGDKAN-ZTUOXYGRSA-N	527.671	5.621	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	150406965	HBPYUPLAFZKIIS-WWWKDLBZSA-N	676.633	5.605	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4(C(=O)N5CCN(c6nc7ccccc7n6Cc6ccccc6)CC5)CN(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325844700	OODLJFMQQAXSEL-UHFFFAOYSA-N	769.911	5.513	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@]4(C(F)(F)F)CCN(C(=O)c5cc6ccccc6cc5OCc5c(C)noc5C)C4)nn3)c2)n1	2325847823	SGUBFQWWPBLQSS-DIPNUNPCSA-N	726.760	7.252	10	50	KKCA	
O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)c1ccc(Cl)cc1	828924	XNUCDMDHVWJDIP-UHFFFAOYSA-N	507.420	5.748	10	50	KKCA	
CCCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)c4ccc(OCCCCC)cc4)cc2C3=O)cc1	100690255	MXBRJOJTHKUFGF-UHFFFAOYSA-N	618.730	8.105	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	100727347	RBNNCUPYEPLFCE-OZXSUGGESA-N	540.244	7.857	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S	100872031	VLONRHSKIMQRJN-DDJBQFQUSA-N	535.735	6.077	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)SC2=S)cc1OC	101129677	APICFGVWTQKZOY-OVVQPSECSA-N	541.698	6.309	10	50	KKCA	
O=C1/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2	150389848	JQICRDMZQYSAOB-BHGWPJFGSA-N	628.570	6.385	10	50	KKCA	
CCN(CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1	150433570	CJVCMLCRDAZDKU-YTTGMZPUSA-N	646.593	8.290	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4N(C(=O)[C@@H]5CCCC[C@@H]5C(=O)N5c6ccccc6C[C@@H]5C)CC4(C)C)nn3)c2)n1	2325831857	RWWYEKJYCGOAEO-FPZUYOOISA-N	662.839	5.841	10	50	KKCA	
CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1	6830022	NGYPWHPOBQILDJ-UHFFFAOYSA-N	662.786	7.128	10	50	KKCA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1Cl	8440354	XYGMQXIOMCZKSB-LMSRTUJASA-N	610.961	5.622	10	50	KKCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c3ccccc32)c(OC)c1	100871646	HCNWZOYZAPVUAL-LCINFKEOSA-N	559.669	5.022	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2	245247498	TUAFMTOXWOQTQN-DTXPUJKBSA-N	564.468	7.618	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1	100840484	STDGAYCAMRMQKC-KRUMMXJUSA-N	619.853	8.515	10	50	KKCA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1	113835667	JXWKMKOFMRWWRZ-UHFFFAOYSA-N	525.542	5.612	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227229126	XHBXLLSKSYWWGI-NHKHRBQYSA-N	568.431	7.449	10	50	KKCA	
Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	25576976	UBLCMNDKWHWZGA-OZXSUGGESA-N	505.799	7.204	10	50	KKCA	
CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O	26503164	QXXRVXBBFBUDGT-YQPBSLOJSA-N	506.697	5.592	10	50	KKCA	
O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1Cc1ccccc1Cl	100893066	FSHSQDYUNUHIST-DQRAZIAOSA-N	555.906	6.421	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	150399596	QJAVGAMTWXDOBO-GIBOGKFOSA-N	688.315	9.568	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3cccnc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	229895733	YFUVQTWGQLWTQN-AWCRTANDSA-N	530.555	5.546	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C45CCC(C(=O)N[C@@H](c6cccc(S(C)(=O)=O)c6)c6ccc(C)cc6C)(CC4)C5)nn3)c2)n1	2325836944	ZRABTBVCAPDKLV-TUVRNOBASA-N	705.885	6.406	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C(=O)[C@@H]23)cc1	4131841	ZIVSOIYCCBEZCJ-PKTNWEFCSA-N	563.993	6.136	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c3ccccc32)cc1	13809959	WZAVQRPSWKPEDF-AXUOHLPSSA-N	513.644	5.313	10	50	KKCA	
CCN(CC)c1ccc(C(OC(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1	72099456	DTWIRTBPOMOUFA-UHFFFAOYSA-N	634.953	9.967	10	50	KKCA	in-vitro
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)ccc4Oc4ccccc4)c(O)c23)cc1	97943440	IWFAGJMZYCEETM-QNEJGDQOSA-N	704.160	7.009	10	50	KKCA	
CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(N=Nc3ccccc3C(C)=O)c3ccccc3c2O)c(C(C)(C)CC)c1	254845248	KONWYIUWNVFTHQ-UHFFFAOYSA-N	621.822	10.128	10	50	KKCA	
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1	207099187	UWAGDIYDKIJCFU-UCQKPKSFSA-N	510.478	6.738	10	50	KKCA	
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1	217602139	HHJWNBIIERKBMK-OAQYLSRUSA-N	582.561	5.354	10	50	KKCA	biogenic
O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227083595	HWKXPYBDTBUUTF-AWCRTANDSA-N	568.431	7.449	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5[C@H](O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@@]34C)CC2)cc1	334162366	RVTSKFQLHPMWKP-LVNOLGFJSA-N	566.827	5.751	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cc(C)ccc3C)SC2=S)cc1OC	1872898	UOIPOYQLYBRVBP-MTDXEUNCSA-N	555.725	6.617	10	50	KKCA	
CCC(/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccsc3c2[n+]1CCCS(=O)(=O)O	4551961	SRXDPUXXAQGLQA-UHFFFAOYSA-O	687.932	7.360	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc(I)cc1)C1(C(=O)c3ccccc3C1=O)N(c1ccccc1)[C@@H]2c1ccc(I)cc1	97999817	FBHXAVAQDUDYDI-AJQTZOPKSA-N	811.413	8.125	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1C	100839477	SUHGRDVURODZKJ-YQYKVWLJSA-N	570.718	7.743	10	50	KKCA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3cc(OC)ccc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227234652	WXJRMTAAGUWUDF-QAXCHELISA-N	571.629	6.029	10	50	KKCA	
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1O	250527912	SMWOYMFBUREOQY-PPGPUPIYSA-N	527.709	7.139	10	50	KKCA	
COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCCC2)cc1	824692122	PCPNHLJOEKUNCR-HHHXNRCGSA-N	543.664	5.322	10	50	KKCA	biogenic
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc(F)c1	830023	OSBCEZWOCOXKIA-SETSBSEESA-N	536.942	6.218	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc([N+](=O)[O-])c1	8434790	OKLOBSACDDNZGO-QCDSWUKFSA-N	529.504	5.334	10	50	KKCA	biogenic
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@]4(C(=O)N5CCN(c6nc(-c7ccccc7)c7ccccc7n6)CC5)CCN(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325848416	FREUMGXBVAKXON-QLKFWGTOSA-N	781.922	6.115	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	2282555	CVORSMFVPXLAND-JJIBRWJFSA-N	509.693	6.746	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)C(C)C)c3ccccc32)S1	13575162	XZBVSMXXXCBSTQ-QOMWVZHYSA-N	509.718	6.918	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2cc(Br)ccc21	16731830	SJMZIIYCCDIBIO-IJYGLTAASA-N	509.491	5.126	10	50	KKCA	
Cn1c(SCC(=O)NCc2cc(C(=O)c3ccccc3)ccc2O)nnc1-c1ccc(Cl)cc1Cl	2839852	KTFJZDOTNMALKY-UHFFFAOYSA-N	527.433	5.134	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	8934331	FKIUYWXMPKKALJ-KGENOOAVSA-N	508.024	5.804	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc(-c6ccccc6)cc5)C[C@H]4c4ccccc4O)cc3n2)cc1	8455163	AXEVGRNCLQQKES-XIFFEERXSA-N	645.685	8.903	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1	13809911	IQVDSZHYSWZPFL-IWIPYMOSSA-N	501.633	6.321	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	16730240	OIJFMXRIWNEKSK-STZFKDTASA-N	500.045	5.439	10	50	KKCA	
Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)cc4)cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12	80840655	SVDFQQGETUITSO-NQHUEDPDSA-N	723.749	9.240	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	8435228	YASDDUISSVJYEF-KGENOOAVSA-N	541.576	6.169	10	50	KKCA	
O=C1NC(=S)S/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1	100055383	HEZULKXHAHZRSM-KQWNVCNZSA-N	517.473	7.063	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1C	100837099	NCGJGRTUIGKWCF-GYMPCLOZSA-N	553.753	7.989	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCCN(Cc5cc(C(=O)N6CCN(c7ccc(Sc8ccc(C)cc8C)cc7)CC6)no5)C4)nn3)c2)n1	2325845337	FCSRUYKXLNTHJP-UUWRZZSWSA-N	784.991	7.376	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1C1CCCC1	2668312	LVRHOMPHAMLIGO-USHMODERSA-N	537.710	7.262	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC)C2=O)cc1C	13810350	MVEPJGNIVUYFHQ-BWAHOGKJSA-N	505.709	7.028	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838055	WGQUOOAPJYSRAJ-ONUIUJJFSA-N	562.116	6.619	10	50	KKCA	
CCOc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OCc1cccc2ccccc12	100228210	IBVAGMXGZJWMAK-NDENLUEZSA-N	547.439	5.911	10	50	KKCA	
CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)N1CCC(c2cc(Cn4cc(-c5cc(N(C)c6ccnc(OC)n6)ccc5C)nn4)on2)CC1)OCC3	2325846285	CREATDNJOJPYOP-VQJSHJPSSA-N	729.886	6.874	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	97946147	ZDNZKLWAFFGMDR-QXPFVDMISA-N	690.250	7.975	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1	169683223	OVBFUOZKUTWIPE-PWRODBHTSA-N	525.866	5.054	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl	222110467	IXOYMYPAEHFQCB-PWRODBHTSA-N	571.210	5.451	10	50	KKCA	
CCN1/C(=C/C=C/c2n(CC)c3cc(Cl)ccc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	685944812	ZVWZKYUDVIEHDD-UHFFFAOYSA-N	587.147	8.963	10	50	KKCA	
CC(C)Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)s1	1801933	UWVMGONJNBUIDM-PTNGSMBKSA-N	525.519	5.119	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)SC1=S	33939162	YMMDIPPCYUNDRK-GGVNPZCGSA-N	505.709	6.966	10	50	KKCA	
CCC(=C\c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc(C)cc2N1CCCS(=O)(=O)O	60238919	OCKFAYCPGGIZTF-UHFFFAOYSA-O	609.837	5.609	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227066674	MIUULNHRMXJTIG-KCHLEUMXSA-N	561.435	6.160	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C)c1	238899899	HGADEBALAIOLJC-HSZRJFAPSA-N	548.927	7.060	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4CCN(C(=O)c5nn(-c6ccc(C)cc6C)c6c5CCC6)CC4(F)F)nn3)c2)n1	2325848957	XMUQBEAQDZXWDR-VWLOTQADSA-N	667.765	5.909	10	50	KKCA	
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1	4821635	IMYNRKANUSOMGU-UHFFFAOYSA-N	517.673	7.437	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1	33377513	LUYFASFFIVFGLF-KGENOOAVSA-N	506.045	5.774	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OCCC(C)C	100761098	NMXVMBSCLALEGM-USHMODERSA-N	545.774	7.807	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1	100870812	QXWVZFZZGFMWFK-IMRQLAEWSA-N	543.689	7.259	10	50	KKCA	
Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	101156912	QDROOGSYBLGICH-BDTNDASRSA-N	550.792	5.106	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1	13619020	HCLCLNYWNOPCIJ-MYYYXRDXSA-N	515.660	6.569	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229908061	YBJZIGQMHHUFBO-OJDZSJEKSA-N	559.593	6.159	10	50	KKCA	
Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12	100727366	NICQFJFTWROAPK-BVAGGSTKSA-N	530.238	8.401	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCOCC)C2=O)cc1	101128992	AHUCHASKVXUGSK-SZXQPVLSSA-N	549.762	7.126	10	50	KKCA	
COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@@H]3C2)cc1	226813380	VVPFBYDGSKZHTF-XCZPVHLTSA-N	521.448	5.662	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227083417	WOTFNLWOXQSANK-YPKYBTACSA-N	607.584	6.947	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(C)C	2304172	PNZSMOKJSMQLLR-GEGYVFIFSA-N	519.692	6.015	10	50	KKCA	
Cc1ccc(C)c(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c1	6269477	OGKCHCMZLPBWIP-NRFANRHFSA-N	523.529	5.130	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2cc(Br)ccc21	16730963	UJXBHROETJLSQO-HNENSFHCSA-N	505.434	5.507	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	100836774	MEICYZNOGTXKCB-QPLCGJKRSA-N	615.615	7.163	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(Cl)cc4)c4ccccc43)SC2=S)cc1	100872005	KEGZLKDLJZJFOY-VHXPQNKSSA-N	534.062	5.405	10	50	KKCA	
O=S(=O)(O)C1=CC(N=Nc2c(O)ccc3ccccc23)=C(O)[C@@H](N=Nc2c(O)ccc3ccccc23)C1	257347528	KKEBIVWATSSYDF-NRFANRHFSA-N	516.535	6.585	10	50	KKCA	
CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551958	FEZFSARWBQMHIT-UHFFFAOYSA-O	697.924	6.224	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)c(C)c2)SC1=S	13810063	AFERCGBIALSIMR-XHPQRKPJSA-N	519.736	7.418	10	50	KKCA	
O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CCC(=O)n1c(SCc2ccc(Cl)cc2)nc2ccccc21	51075641	YNZAUZLFTRYWIZ-HAHDFKILSA-N	584.575	7.567	10	50	KKCA	
CCOc1cc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)c(OCC)cc1NC(=O)c1ccccc1	59603204	XSKACZUEKBEXCU-UHFFFAOYSA-N	536.584	6.054	10	50	KKCA	
Nc1c(/N=N/c2cccc([N+](=O)[O-])c2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12	101107738	SCNTUCUACRDDNP-BZHOXZENSA-N	572.537	5.360	10	50	KKCA	
O=C(Oc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1)c1sc2cccc(Cl)c2c1Cl	101130500	YAAOOYSFSCQAJG-VZWMTCDZSA-N	584.549	5.816	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	8435227	VLQHULCBUKNYEK-KGENOOAVSA-N	518.576	5.058	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)[C@H]2CCC[C@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S	72131085	XGMCROHUTRXETK-LVWOWEKRSA-N	614.792	8.349	10	50	KKCA	in-vitro
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2668325	GYOFZRBNJIWSIE-XIAMHYJPSA-N	560.144	7.771	10	50	KKCA	
Cc1c(CN(C)CCN(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C	20247024	RCASTSOEBPOFOS-UHFFFAOYSA-N	522.862	8.454	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccccc1Cl	32694350	ARQAQOFHDAVNPH-PXLXIMEGSA-N	520.072	6.164	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838532	MVRFPMLSEWENGT-IMRQLAEWSA-N	543.689	7.259	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	100893012	HHASZAAKNPWSQC-FCQUAONHSA-N	559.551	6.199	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](c3ccccc3Cl)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	252517746	QGSJULWCRBDURP-NGDRWEMDSA-N	530.023	6.965	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1Cc1ccc(F)cc1	2533055	IUOQPKBQNZHALU-UCQKPKSFSA-N	506.027	6.733	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4cccc(Cl)c4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450921	WAFIFJLZXVEDKK-UAMLYEQYSA-N	618.155	5.105	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1C	26687354	GJPIEPOQHXDRAX-DZAWMCJLSA-N	530.694	6.106	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1C1CCCCC1	100838040	HXXDWPTZOFNBDB-CEUNXORHSA-N	586.182	8.306	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227235990	WBMKCXXNTCHXOJ-JBOQNHBVSA-N	564.468	7.618	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc4c(c3)OCO4)c3cc(C)c(C)cc32)S1	8440577	YJYSHUINFFODQE-UHFFFAOYSA-N	583.709	5.547	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	101129506	XDVSAYNXPMCTMC-DUYBAWCLSA-N	540.154	7.619	10	50	KKCA	
Cc1nn(-c2ccc(Br)cc2)c(O)c1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O	1216001	BIGMZAUZWVLFQH-UHFFFAOYSA-N	559.445	5.397	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl	150388990	USEQSULQRMNWSE-LSHDLFTRSA-N	721.263	8.744	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1	227022724	JZVDVQNKEHPSOA-DSPMFFIESA-N	585.656	6.337	10	50	KKCA	
C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCCc3ccc(O)c(O)c3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1	1848443528	YWTAMIDMISIDIV-LVXARBLLSA-N	645.705	5.600	10	50	KKCA	
Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3cccc(Cl)c3)C23C(=O)c2ccccc2C3=O)cc1	659423	RQCAJTKSKJJYBV-SUYBVONHSA-N	532.979	6.387	10	50	KKCA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)o1	15723298	KNDMVOIAXKEHTQ-GZTJUZNOSA-N	512.272	5.133	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2	150387461	CVQVFNZXBSPKAX-AUEPDCJTSA-N	629.554	6.894	10	50	KKCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]32C(=O)Nc3ccccc32)cc1	217664748	VSECMWWPNZFSJB-KKVCJECGSA-N	550.105	5.025	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227237035	YABKFNNYPOYVOH-JBOQNHBVSA-N	564.012	6.804	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21	1808297	COHJZGRQHOUHCG-VXPUYCOJSA-N	501.471	6.152	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4cccc(Cl)c4)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450920	WAFIFJLZXVEDKK-ITNPZBTBSA-N	618.155	5.105	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229905724	JXARGLCDPATYJW-OJDZSJEKSA-N	560.049	6.973	10	50	KKCA	
C[Si](C)(C)c1ccc2c(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc([Si](C)(C)C)ccc56)cc4)cc3)c(O)ccc2c1	254521223	QRSYIUGHTHBBKG-UHFFFAOYSA-N	638.920	10.992	10	50	KKCA	
CCC(=C/c1sc2cc(OC)c3ccccc3c2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O	4551975	ZVWWNTQLDLGSNT-UHFFFAOYSA-O	711.929	7.307	10	50	KKCA	
COc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)c(Br)cc1OC(C)=O	6196784	GOGFVVHDZWOFKL-QFIPXVFZSA-N	528.790	5.887	10	50	KKCA	
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O	257355233	ZBNARPCCDMHDDV-UHFFFAOYSA-N	872.894	6.670	10	50	KKCA	
CC1(C)C[C@H]2C[C@@](C)(CN2Cc2c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc23)C1	100651009	FLSPKZMMXYJVNO-AFJIDDCJSA-N	565.533	7.452	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838941	DBFWAEOAAHFCDY-DIBXZPPDSA-N	541.698	6.356	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1	101129043	GNYJTFOVYLHJMI-ZXVVBBHZSA-N	543.714	7.493	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@H](c2ccc(Cl)cc2)C12C(=O)c1ccccc1C2=O	248379629	NLHCVMVLPUXLBR-GMQQYTKMSA-N	510.977	5.321	10	50	KKCA	
Cc1ccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4ccc(C)c(C)c4)C3=O)SC2=S)cc1C	150469939	XBBCHILWEWJNBM-QVIHXGFCSA-N	696.986	7.550	10	50	KKCA	
Cc1ccc([C@H]2C3(O[C@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	1013789	VVKYJUVYWUOPMN-MXBOTTGLSA-N	532.979	6.387	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2Oc2ccc(C(C)(C)C)cc2)C(=O)c2ccccc2C3=O)cc1	3876261	XUSBUMPDUPZBCD-UHFFFAOYSA-N	525.626	6.661	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(C)c1	100872620	LULQMXVSZJQZTR-ATGXDJACSA-N	539.726	7.599	10	50	KKCA	
CCOc1c(I)cc(I)cc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O	150391230	ZBIUEHZOSABPCA-LICLKQGHSA-N	636.318	5.766	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1	150398553	YQTBQSXNFCDLGA-CKWSZQMZSA-N	647.244	9.730	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	229899385	PXRCVVHOVNZSKH-DTXPUJKBSA-N	531.558	6.590	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229981923	DWOHIBAWTQWGFQ-FRXPANAUSA-N	529.567	6.151	10	50	KKCA	
CCOC(=O)c1cc2c(cc1Cl)n(CC)c(/C=C\C=C1N(CC)c3cc(Br)c(Br)cc3N1CC)[n+]2CCCS(=O)(=O)O	150653483	IPBZYPKPUZBENI-UHFFFAOYSA-O	745.942	6.803	10	50	KKCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1	2325871690	VLGZKBQCAWSYEM-GVTDLTHXSA-N	529.656	5.030	10	50	KKCA	
CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1cccc2ccccc12	15746023	UFUPCXIFCXCVHA-NDENLUEZSA-N	500.439	6.069	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C\c2c(N(C)C3CCCCC3)nc3ccccn3c2=O)SC1=S	34902202	CICWXAMPHCXIRT-YMNYDYPGSA-N	504.681	5.426	10	50	KKCA	
CCC(/C=C1\Sc2c(ccc3ccccc23)N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551964	PFYIWSQBNYZTQU-UHFFFAOYSA-O	717.958	7.368	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1C	101130003	PBMNKVMGUKBECY-JJIBRWJFSA-N	535.691	6.093	10	50	KKCA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C(=Cc3ccc(N4CCOCCOCCOCCOCC4)cc3)[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@H]1S(=O)(=O)c1ccccc1	150661650	XCSQNPWJNLKJRH-OVQPGHEESA-N	745.960	5.628	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229976152	CKKLTSSHNXLBGN-FRXPANAUSA-N	546.022	6.665	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)ccc1OCCC(C)C	2306842	JOHSJCVFZOEWNX-DIBXZPPDSA-N	514.695	6.729	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)SC1=S	38206560	LOWOBMMLURXPQU-LGUFXXKBSA-N	519.736	7.418	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3ccc(OC)cc32)S1	59824649	IDXZNJGYGYWWIF-UHFFFAOYSA-N	559.662	5.349	10	50	KKCA	
COc1ccc(N2CCN3c4ccc(Br)cc4C[C@@]4(C(=O)N(c5ccc(C)cc5)N=C4C)[C@@H]3C2)cc1	226813719	BKYUVHIWDMBNLT-YTMVLYRLSA-N	545.481	5.427	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227069256	QEZKAOAWSFWAAY-GSDHBNRESA-N	558.447	6.637	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	245246803	OMDIOWPVCMVWEU-NGDRWEMDSA-N	563.575	7.330	10	50	KKCA	
CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S	2520488	SAMDYLQMUQZTLT-CFRMEGHHSA-N	552.508	7.256	10	50	KKCA	
O=C1/C(=C/c2cccs2)SC(=S)N1CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	2577131	HWKJWGUNMHXFQY-MOSHPQCFSA-N	515.106	6.822	10	50	KKCA	
COc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCc1ccccc1	8443687	WLCMRXABIQYCJN-XDHOZWIPSA-N	511.803	6.496	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	103596641	HLOZYERQUREDCU-YVBHXKDBSA-N	622.574	5.750	10	50	KKCA	
O=C1[C@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12	137910229	HLDCJIGZVGRJGB-JBRSBNLGSA-N	505.357	5.903	10	50	KKCA	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(Br)c3)C2=O)cc1	150343377	LUJDARDNUCBLMG-VXLYETTFSA-N	630.245	5.164	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227070188	QWFKXRMSQNCQPN-GSDHBNRESA-N	564.896	7.695	10	50	KKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2668323	GYOFZRBNJIWSIE-DAJTYMAISA-N	560.144	7.771	10	50	KKCA	
NC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)CC1	2671997	FHLLUKGMZCOHHB-VEILYXNESA-N	581.673	5.425	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229914749	CTDZVSYQIZUPBT-UPRLRBBYSA-N	556.058	6.406	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2ccccc21	9335108	RBZNQNKBXMNNOZ-FCQUAONHSA-N	502.702	6.000	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227027006	DDNLMDFNYKTXIQ-JBOQNHBVSA-N	564.468	7.618	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc(F)c1	830025	OSBCEZWOCOXKIA-QCDSWUKFSA-N	536.942	6.218	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]	2363153	CMMTYZFCOWVBBM-MYYYXRDXSA-N	542.642	6.166	10	50	KKCA	
CCOc1cccc2c1N(C(=O)c1ccccc1)C(C)(C)C(=S)C2=C1SC(C(=O)OC)=C(C(=O)OC)S1	8456335	SWLUMMJPINCGPI-UHFFFAOYSA-N	555.699	5.600	10	50	KKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	25576982	UBLCMNDKWHWZGA-JYFHCDHNSA-N	505.799	7.204	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	100836793	DAYGQZNNNYRCAC-VHXPQNKSSA-N	551.690	5.000	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2	227232037	OMDIOWPVCMVWEU-JBOQNHBVSA-N	563.575	7.330	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(CC(C)C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229930443	MZCSMJUIGDVSSF-BMPTZRATSA-N	597.711	7.219	10	50	KKCA	
C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCCc3ccc(O)c(O)c3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1	1848443527	YWTAMIDMISIDIV-HFZDXXHNSA-N	645.705	5.600	10	50	KKCA	
CCC(/C=C1\Sc2ccc3sccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O	3921279	FILVCZBPFRZKED-UHFFFAOYSA-O	693.961	7.421	10	50	KKCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OCC(=O)NCCc1ccccc1	8443663	VRMCSWIONYSARE-UQQQWYQISA-N	562.464	5.392	10	50	KKCA	
Cc1ccccc1[C@H]1N(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2C)C12C(=O)c1ccccc1C2=O	101452791	QGUHIMVNUYHLME-KKLWWLSJSA-N	587.675	7.532	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc([N+](=O)[O-])c1	797200	OKLOBSACDDNZGO-SETSBSEESA-N	529.504	5.334	10	50	KKCA	biogenic
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O	6214549	LPHCXWMTSQGNSH-IBGZPJMESA-N	574.371	5.275	10	50	KKCA	
Cc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1	101146955	BIRZYHLIKBKVLQ-JEIPZWNWSA-N	543.539	5.778	10	50	KKCA	
CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1	142027079	PAYVJEWMAWLKAP-UHFFFAOYSA-N	592.708	5.501	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccccc1OC	150385795	KJMWLLQIKKAYLU-ZMOGYAJESA-N	633.973	6.933	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(Br)c4)c4ccccc43)SC2=S)cc1OC	150432068	IAUNHKKHIGQUKR-QPLCGJKRSA-N	638.565	5.266	10	50	KKCA	
Cc1ccc(-n2c(C)cc(C(=O)CSc3nc4sc5c(c4c(=O)n3-c3ccccc3)CCC5)c2C)cc1	2083163	ZYWPEXMMEBZYNY-UHFFFAOYSA-N	525.699	6.627	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1C	27018366	PLSXGEHRUONGMO-LTXUPPABSA-N	516.667	5.716	10	50	KKCA	
CC(C)(C)c1ccc(Oc2c(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc3c2C(=O)c2ccccc2C3=O)cc1	100437146	QTCKWOOJSPVXJW-UHFFFAOYSA-N	565.494	7.500	10	50	KKCA	
COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(Br)c3)SC2=S)cc1	150388217	SYPKULHTDUZIMV-KEBDBYFISA-N	690.313	8.345	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(F)cc1	1200025	WGWHLCIEQCXDFM-FYBSXPHGSA-N	536.942	6.218	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	100838541	RXJSJHGQQMIZHE-GJVLPJBHSA-N	605.738	5.646	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	100872017	ZEWNXBMSLHNMLB-FCQUAONHSA-N	554.480	5.750	10	50	KKCA	
O=C(NN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S)c1ccccc1Cl	101129410	NSFCKAUMYBSBLX-HYARGMPZSA-N	535.025	5.878	10	50	KKCA	
COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@]4(C(=O)N(c5ccc(C)cc5)N=C4C)[C@@H]3C2)cc1	226813692	ZMMRDSKYZOBYPV-YTMVLYRLSA-N	534.582	5.683	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)N[C@H](C)c6cccc(NC(=O)Cc7ccccc7F)c6)c5)CC4)nn3)c2)n1	2325844640	NAGHEQZFJUQSRV-GDLZYMKVSA-N	781.893	7.109	10	50	KKCA	
CC/C(C=C1Sc2sc(C)c(C)c2N1CCCS(=O)(=O)O)=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O	4551973	NVPKETSXKQXOOW-UHFFFAOYSA-O	665.926	6.823	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)cc3)c3cc(C)ccc32)S1	8456334	UOFOLQGVFAJDJV-GXDHUFHOSA-N	581.737	5.918	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1C	26687350	GJPIEPOQHXDRAX-XTYQMVRJSA-N	530.694	6.106	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	1215370	FKIUYWXMPKKALJ-STZFKDTASA-N	508.024	5.804	10	50	KKCA	
O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1	97957658	SETVQTVOXZYWGL-BGDIREAQSA-N	645.228	8.697	10	50	KKCA	
CCOC(=O)c1cc2c(cc1Cl)N(CC)/C(=C/C=C\c1n(CC)c3cc(Cl)c(C(=O)OCC)cc3[n+]1CCCS(=O)(=O)O)N2CCCS(=O)(=O)O	150584421	SLBWZNJASGMMAK-UHFFFAOYSA-O	788.749	5.366	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N4CCc6nc[nH]c6[C@H]4c4ccc(Cl)cc4)CCC5)nn3)c2)n1	2325846911	UCAIVZLDRRPPME-MGBGTMOVSA-N	676.185	5.175	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6167986	YTSHDTOHWCWDNK-OCEWKHMESA-N	581.616	5.143	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCC[C@@H]2[C@H]1c1ccc(N(C)C)cc1	8450940	FBRXBANJMIRPCT-AAXCFMIESA-N	564.656	6.166	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1Cl	150368753	YKXNJWHWLYFTDO-LMSRTUJASA-N	657.961	5.464	10	50	KKCA	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248241057	BOYLKBBYEPNYBG-IZEXYCQBSA-N	592.618	5.551	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1C	29492467	HOKWTHZJPDDZDC-USHMODERSA-N	607.761	6.450	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc4ccccc4c3)c3ccccc32)S1	59824645	KLQCDYGNUNSJFC-UHFFFAOYSA-N	561.706	6.355	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1	101124728	NCCDPJWUHMUMFC-BCGDRIGESA-N	540.062	6.345	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1cccc(F)c1	830026	OSBCEZWOCOXKIA-RNAHPLFWSA-N	536.942	6.218	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)S1	8396976	PDUWEOPZUABTMO-UHFFFAOYSA-N	567.754	6.499	10	50	KKCA	
COc1ccc(O)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCCN(C)C3)C2)c1	55154834	PLZOHLFAFHBORW-NRFANRHFSA-N	508.684	5.553	10	50	KKCA	
COC(=O)c1nc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)sc1CCc1ccccc1	888090725	PVDJZVHPPBQPBY-WJOKGBTCSA-N	605.720	5.455	10	50	KKCA	
CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	2520490	STNIPOIZUBCWHI-XYGWBWBKSA-N	515.635	6.479	10	50	KKCA	
Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	4017692	XCYVILKUOIUPNR-WTRUXQSKSA-N	520.873	6.823	10	50	KKCA	
CCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc2c1CCCCCCCCCCC2	8455484	CTANUYONGFORHF-FGZHOGPDSA-N	503.705	6.920	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1C	1857799222	RQLRMHWSYKFISX-DCMFLLSESA-N	626.823	6.022	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(C)cc2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229914869	HUPYRHCTPJHXFZ-DCMFLLSESA-N	557.621	6.849	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1Cc1ccco1	100840424	FQQDNDWUBCPCLW-QRQIAZFYSA-N	567.667	7.252	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2cc(Br)ccc21	100893014	QCYNLFWEUINTGP-VXPUYCOJSA-N	539.517	5.592	10	50	KKCA	
COc1ccc(N2CCN3c4ccc(Br)cc4C[C@@]4(C(=O)N(c5ccccc5)N=C4C)[C@@H]3C2)cc1	226813843	QKMRHQPUQRFXOZ-XCZPVHLTSA-N	531.454	5.118	10	50	KKCA	
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O	229916953	VOTPFNDFFDWDFZ-OYUWMTPXSA-N	555.428	5.430	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(C)c3)c3ccc(OC)cc32)S1	8435538	UGGXOCAVFAUGGM-UHFFFAOYSA-N	555.699	5.519	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1	34106207	JSLJXOHLTXSNGF-NHFJDJAPSA-N	525.699	6.772	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(C)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229988864	LFLSOOQUWDWKCC-DCMFLLSESA-N	539.631	6.710	10	50	KKCA	
Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(O)c(O)c2)cc1	2368886	OBDULIDEUMLMLL-LJAQVGFWSA-N	526.600	6.696	10	50	KKCA	aggregator
O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S	2672285	SAJGHAPYYFNLGX-MRCUWXFGSA-N	501.029	5.103	10	50	KKCA	
Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(N=Nc3ccccc3C)cc2C)C(Cl)(Cl)Cl)c1	254838625	QUULBOXWFUDCQK-HSZRJFAPSA-N	548.927	7.440	10	50	KKCA	
Cc1nc(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c2c3c(sc2n1)CCC3	1772347	RBRRCAOZICRZAR-UHFFFAOYSA-N	501.599	6.890	10	50	KKCA	
CN(C)c1ccc(C(OC(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	16887370	JLPYHQCTDWGUAS-UHFFFAOYSA-N	522.737	6.846	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21	100893029	CKFDLLQXSQIPAP-YIYXVTKBSA-N	529.525	6.709	10	50	KKCA	
CC(=O)N[C@@H](Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl	975078	AJHNZCYQUZRGLH-OXRZLYTFSA-N	515.871	5.299	10	50	KKCA	
Cc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(C)c(C(=O)O)c4O)cc3)cc2)c(O)c1C(=O)O	32650050	ROTUKQQTPPTLEL-JWTBXLROSA-N	510.506	7.609	10	50	KKCA	
COc1cccc(/C=C2/SC(=S)N(CCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)C2=O)c1	100509858	QPKLMPRSXYZWPY-OEAKJJBVSA-N	539.103	6.769	10	50	KKCA	
O=C1/C(=C\c2cccs2)SC(=S)N1CCCCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	100857011	HPQJBWNRMMFHLY-XQNSMLJCSA-N	557.187	7.993	10	50	KKCA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C(=Cc3ccc(N4CCOCCOCCOCCOCC4)cc3)[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@@H]1S(=O)(=O)c1ccccc1	150661651	XCSQNPWJNLKJRH-TZZWCODLSA-N	745.960	5.628	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1	13777636	FHRQZYUFFHDYON-PFRBSUFTSA-N	510.036	6.530	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1	257347651	OKRYVJRSHSURIS-UHFFFAOYSA-N	583.582	7.276	10	50	KKCA	
O=C1C(=Cc2cccnc2)c2ccc(Cl)cc2N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1	2049469766	PTFIYOXMEURNAG-UHFFFAOYSA-N	521.064	5.987	10	50	KKCA	
COc1ccc(C)cc1/N=N/c1ccc(O)c2nc(N(C)c3ccc4c(/N=N/c5cc(C)ccc5OC)ccc(O)c4n3)ccc12	8453670	BUHIXNFJAKVIGD-QYGUTFKISA-N	613.678	9.427	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)SC1=S	100833682	DOYBGECULSFSQA-MOHJPFBDSA-N	554.763	5.571	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c1	100839792	IWKKSMUYFKXCQE-IADYIPOJSA-N	605.826	8.043	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	100840014	PTIAICMCXVOOKI-NAZSJVEXSA-N	567.758	5.353	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	150407131	DUFBWWIEBHYTLF-PKYOQBLNSA-N	697.051	5.868	10	50	KKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	2668307	GMZLUBZCRWROHO-CPYLFOLBSA-N	525.699	7.118	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c(C)c1	16805480	NYVHCKHLAYPZCA-IZHYLOQSSA-N	513.644	5.060	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(C[C@H](CC)CCCC)C(=O)C2=C1c1ccc(Br)s1	150339578	JVVGLKKTAZYUQU-BGYRXZFFSA-N	682.588	9.574	10	50	KKCA	
Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)cc1	851536	DYSFWEHRGXUQFL-SUYBVONHSA-N	577.430	6.496	10	50	KKCA	
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1C(F)(F)F	1766862	CYJZBYWYCNXOIE-DHDCSXOGSA-N	501.349	5.308	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12	17445227	OIGHBIWWOOXXGQ-KNQAVFIVSA-N	500.190	6.160	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1	100696327	HKUXLBWEYUSIDH-IJQOHVRRSA-N	514.910	6.864	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)cc1	169686230	BAXZIKYVNBJHQJ-FCEKVYKBSA-N	515.565	5.658	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c1	2194401	SENGGFQUSSIXPE-TXUMJUCDSA-N	519.692	6.017	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	100840011	PTIAICMCXVOOKI-TXUMJUCDSA-N	567.758	5.353	10	50	KKCA	
COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	150652971	JFIHYHJHQKUDKD-JOCHJYFZSA-N	656.640	5.248	10	50	KKCA	biogenic
COc1cccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229893449	PGLFHICTDWKIDL-VJGNERBWSA-N	600.509	6.515	10	50	KKCA	
COc1c(I)cc(I)cc1C=C1SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O	1857524708	YCKJNUMQWOUNPT-UHFFFAOYSA-N	624.219	5.218	10	50	KKCA	
COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1	1050217	HAYAWZCGPORFKJ-UHFFFAOYSA-N	510.033	5.120	10	50	KKCA	aggregator
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)SC2=S)cc1	2682464	SODUVECVPQPUBF-HAHDFKILSA-N	514.607	5.533	10	50	KKCA	
Oc1c(I)cc(I)cc1C1Nc2cccc3cccc(c23)N1	33358657	CENSGFOSSOUSPR-UHFFFAOYSA-N	514.104	5.291	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c3ccccc32)cc1	100839864	JZWFSJWDTRWLBR-GREHKBSCSA-N	571.680	5.181	10	50	KKCA	
O=C1C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1	150343131	NTNUNFVRPIGROK-UHFFFAOYSA-N	680.627	9.322	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227085698	RDOFZPVZEPUSQB-NXCFDTQHSA-N	619.353	7.260	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229613756	PBDXHYMPLMNADN-NXCFDTQHSA-N	530.451	7.042	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4C[C@@H](C(=O)N(C)Cc5c(OCc6ccccc6)ccc6ccccc56)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325836394	LPROAYXXCCECNL-BAOFOTJISA-N	768.919	7.761	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S	9235971	AOQSUPPYCLYJNV-ANEHGGCBSA-N	507.681	5.460	10	50	KKCA	
CCOC(=O)c1c(CSc2ccccc2)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12	1795473	VHAJPYGUYRGEQE-UHFFFAOYSA-N	539.495	6.629	10	50	KKCA	biogenic
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3c(OC)cccc32)S1	59819294	IXIFSWSBZLDRRN-UHFFFAOYSA-N	559.662	5.349	10	50	KKCA	
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1	72099446	XZXFZILEZWXEND-UHFFFAOYSA-N	562.670	7.345	10	50	KKCA	in-vitro
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C(=O)[C@@H]32)cc1	101136827	ZIVSOIYCCBEZCJ-IARZGTGTSA-N	563.993	6.136	10	50	KKCA	
CCOC(=O)c1oc2c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1	250500396	FTVBXNCALNPINF-WHUARKNTSA-N	560.716	6.915	10	50	KKCA	
COc1cc(NC(=O)[C@@H](N=Nc2ccc(-c3ccc(N=N[C@H](C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	606509455	NKXPXRNUMARIMZ-AQOUDTPCSA-N	818.498	9.362	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S	16729857	NJLXBNOKBFOPRK-XYGWBWBKSA-N	521.708	6.120	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]23)cc1	17722336	BLGZRELJJCUEBF-SGNDLWITSA-N	534.395	5.812	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	100772057	BIZGAFLYOUFPDA-VHXPQNKSSA-N	534.062	5.139	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c1	100839771	YWNGHMRNKOWJBS-UCHNXLLDSA-N	553.731	5.025	10	50	KKCA	
CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350767	PZZVYPIIAGZYCS-DICXZTSXSA-N	640.987	6.034	10	50	KKCA	
CCC[C@H]1CN(c2cccc(C(F)(F)F)c2)CCN1C(=O)c1cccc(C(=O)N2CCC(n3cc(-c4cc(N(C)c5ccnc(OC)n5)ccc4C)nn3)CC2)c1	2325846785	QHCYKQSZWOTIRZ-DHUJRADRSA-N	781.884	7.447	10	50	KKCA	
CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	3830976	VHVPQPYKVGDNFY-PGTZCRIKSA-N	705.647	5.577	10	50	KKCA	aggregator,biogenic,investigational
Cc1ccc2nc(N3CCC(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1	101130644	HGKSAEGKDJBPNI-LFVJCYFKSA-N	532.735	5.319	10	50	KKCA	
CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N\c3cccc4ccccc34)cc2)c(C(C)(C)CC)c1	150392273	OBTOFLITCXQTEV-QLNADIGISA-N	826.225	11.435	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ncoc4C4CN(C(=O)c5scc(-c6ccc(C)cc6)c5-n5cccc5)C4)nn3)c2)n1	2325847400	HGHJJCYUHKZIBX-UHFFFAOYSA-N	697.825	6.924	10	50	KKCA	
CC/C(Nc1ccccc1C)=C1\C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1	9635916	XMPXGJUMMFPQCH-LKUDQCMESA-N	519.095	7.529	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1C	33920173	KYYWAHQYCOWPPA-NLRVBDNBSA-N	517.720	7.170	10	50	KKCA	
Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100414916	QDROOGSYBLGICH-FKBYEOEOSA-N	550.792	5.106	10	50	KKCA	
CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1cc(O)c(O)cc1O[C@H]4C=C(C)C)C=CC(C)(C)O2	13130935	ZZPIXEJZTXAVCX-QFIPXVFZSA-N	502.563	6.669	10	50	KKCA	endogenous,in-man
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)cc3)c3c(C)cccc32)S1	100534235	KRBJKENFWXXKJG-NTCAYCPXSA-N	581.737	5.918	10	50	KKCA	
COc1c(I)cc(I)cc1/C=C1/SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O	150437408	YCKJNUMQWOUNPT-VGOFMYFVSA-N	624.219	5.218	10	50	KKCA	
COc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1NC(=O)Nc1cc(C)c(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1OC	169722585	RNAPSAHKBFUGDK-IZRQRQPJSA-N	960.956	7.500	10	50	KKCA	in-vitro
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1	227030261	CLRPUQKOQVIKPZ-YPKYBTACSA-N	594.494	7.627	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1C	1857799223	RQLRMHWSYKFISX-IWWXRALLSA-N	626.823	6.022	10	50	KKCA	
Cc1ccccc1C(=O)NN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S	1242692	RLLMCWUMYMJMCS-DQRAZIAOSA-N	520.035	5.112	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3ccccc3)c3ccccc32)S1	2055960	VUPRASPIHHRETA-FAJYDZGRSA-N	543.735	7.576	10	50	KKCA	
COc1ccccc1N1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)SC1=S	150390380	AKBQRVGDMRYEEP-LPYMAVHISA-N	621.372	7.214	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229987835	YWMRJEJVZJAGEJ-FRXPANAUSA-N	529.567	6.151	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253505080	HZOFJAVOORGTFE-HFUYPKEESA-N	699.372	11.445	10	50	KKCA	
Cn1c([C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21	334163536	WFISUPAKBKJDOQ-XDSPJLLDSA-N	573.696	7.669	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccccc32)S1	150386646	CSPFJAWYTGIUMF-MKCFTUBBSA-N	626.781	6.558	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1Br	150618315	LXAAMGKSKVDKRF-NHFJDJAPSA-N	656.668	8.107	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(OC)c3)c3c(C)cccc32)S1	8431711	QQPLZLUTYSDBAF-UHFFFAOYSA-N	555.699	5.519	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229933252	OXHCSCDRLLXRHH-YPKYBTACSA-N	594.038	6.813	10	50	KKCA	
Oc1c(I)cc(I)cc1CNCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	252572013	YTKYCPCGNVXWNB-UHFFFAOYSA-N	659.272	5.312	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c(C)n1-c1ccccc1F	1746333	KVNLFAFNOISIIL-UHFFFAOYSA-N	529.662	6.458	10	50	KKCA	
CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	28007119	VHVPQPYKVGDNFY-MZPAXQNMSA-N	705.647	5.577	10	50	KKCA	aggregator,biogenic,investigational
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O	49670037	BKKZXYQHBNATKO-UQQQWYQISA-N	577.709	5.207	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	100872951	XBARWIPNNBEBGX-PGIRIEJUSA-N	534.062	5.658	10	50	KKCA	
CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1	169325657	OJICYBSWSZGRFB-UHFFFAOYSA-N	557.016	6.763	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2	253389866	YCYWKAMLJMRQDE-DTXPUJKBSA-N	513.568	6.450	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)c(C)n1-c1ccc(F)cc1	2680101	WCXXKLDAIWBWJF-UHFFFAOYSA-N	565.695	7.636	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3cc(C)c(C)cc32)S1	8440422	DTDGQJYLAJGCIF-UHFFFAOYSA-N	533.737	5.941	10	50	KKCA	
CCOC(=O)c1oc2cccc(OC[C@@H](O)CN3CCn4c5c(c6cc(C)ccc64)CCC[C@H]53)c2c1C	823283416	GDNBVOSWDOTJHB-GBXCKJPGSA-N	502.611	5.314	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5[C@H](CC[C@@]43C)[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@H]5O)CC2)cc1	1857525641	RVTSKFQLHPMWKP-YQSIFHMUSA-N	566.827	5.751	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	9427534	WUOUZHOQFDMEFL-ITYLOYPMSA-N	519.736	7.356	10	50	KKCA	
CCCC[C@@H](CC)Cc1sc(C[C@H](CC)CCCC)c2c1C(=O)c1c(-c3cccs3)sc(-c3cccs3)c1C2=O	1857775449	CHHDMAXVJHPGNT-FGZHOGPDSA-N	608.960	11.560	10	50	KKCA	
O=S(=O)(O)c1cc(/N=N/c2c(O)ccc3ccccc23)ccc1-c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1S(=O)(=O)O	95866663	CPERTUHFXCKOES-LBYUQGKWSA-N	654.682	8.395	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	100782528	DUNIIOURMSMXRR-MRCUWXFGSA-N	543.548	5.055	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1F	100870742	NUQSJTCNFNHUOO-KQWNVCNZSA-N	539.654	5.923	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2\C(=O)N(C[C@H](CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	150386788	HUEXOUHCCSVYLP-VCIJPFISSA-N	644.492	9.248	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)c(F)c3)SC2=S)cc1OC	2533076	GPVDQTQNTCEAKQ-PKAZHMFMSA-N	559.688	6.448	10	50	KKCA	
Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2O)C1=O	136168489	SWMUVSSUYHLGER-FDFHNCONSA-N	513.775	5.168	10	50	KKCA	
COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)C1=O	1786653	PPRQZJBJVKXMOF-OEAKJJBVSA-N	539.103	6.769	10	50	KKCA	biogenic
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1Cl	2533279	UQSPLOLPTMJGDP-OYKKKHCWSA-N	536.053	6.742	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1C[C@H]1CCCO1	100838952	OWURQASKUXGBST-IOGUJBTOSA-N	553.709	6.499	10	50	KKCA	
O/C(=C(/N=N/c1ccc(Cl)cc1Cl)Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1	102264963	MUWHGKOPNNAAAD-HTHZRAQTSA-N	548.249	8.566	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1C	2307229	XGBGKTFAANNICS-CPYLFOLBSA-N	525.699	7.209	10	50	KKCA	
[N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)c(Cl)c2Oc2c1cc(Cl)c(O)c2Cl	150370066	HGKPJGGICCDTJN-UHFFFAOYSA-N	665.100	8.016	10	50	KKCA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	8456425	AFEBCXQEDIVCCZ-VABKMULXSA-N	520.368	5.305	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCOCC)C2=O)cc1	33617402	YABVHEFJMPAECL-HKOYGPOVSA-N	507.681	5.956	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	100873093	OPQVHWJRGBZLEN-BCDHINTGSA-N	547.790	7.992	10	50	KKCA	
CCOC(=O)CCCCCN1C(=O)/C(=C/C=C2\N(CC)c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)SC1=S	685944434	LJNYSIJREHWHFG-IZDIRFCDSA-N	638.815	8.182	10	50	KKCA	
Cc1c(Cl)cc(C(C)C)c(O)c1CNC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C	8816519	GYQCSQQMUCWTRS-UHFFFAOYSA-N	509.075	5.758	10	50	KKCA	
CCOc1ccc(/N=N/c2ccc(/C=C\c3ccc(/N=N/c4ccc(OCC)cc4)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1	150662250	KCMJDKPVFYSCTR-SFYYWBIISA-N	636.708	7.979	10	50	KKCA	
O=C(c1ccccc1Cl)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229895488	OSJQKAJNMNUQNF-AWCRTANDSA-N	533.986	6.795	10	50	KKCA	
CCN1/C(=C/C=C/c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	685944597	DNOQGGPDAFWWOQ-UHFFFAOYSA-N	717.853	11.087	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2	16196060	RRQLNLXRVXYIAP-CFRMEGHHSA-N	505.661	6.223	10	50	KKCA	
CC(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230202607	BHEZKUWTSSDWSK-DCMFLLSESA-N	541.622	7.265	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)c1	13644857	QMSYIVPURYELAA-XYGWBWBKSA-N	505.709	6.884	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(F)cc3)c3ccccc32)S1	59845126	XWBMZTOGVMTBCK-UHFFFAOYSA-N	529.636	5.341	10	50	KKCA	
CC(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N12	248382119	VYNFQXLDWBYRKE-UODIDJSMSA-N	501.504	6.036	10	50	KKCA	
C[C@@H](CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257355804	CSQDQIWORLMLBP-XULHYBKXSA-N	580.901	9.216	10	50	KKCA	
CCOc1ccc2c(c1)S[C@@H](c1cc(OC)c(OC)c(OC)c1)CCN2Cc1cc2ccccc2s1	12247621	MSHDTALIMFNUBE-HHHXNRCGSA-N	521.704	7.570	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)c(C)c1	100839797	ZRLITRNIWHAMAS-QXPFVDMISA-N	605.163	8.478	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@@H](c1ccc(Br)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(Br)cc1	169314898	GVYJEWXRTMQIEE-ROJLCIKYSA-N	717.413	8.440	10	50	KKCA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1	245328547	UWNISXSIGOHIFQ-RGUXHASTSA-N	547.724	8.010	10	50	KKCA	
CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C	252427846	IHGNAJGCHBZDST-HHHXNRCGSA-N	507.635	5.756	10	50	KKCA	
CCCC[C@H](CC)Cc1sc(C[C@H](CC)CCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O	1776010866	DXKAGWWUCATEAS-IYBDPMFKSA-N	602.498	9.628	10	50	KKCA	
O=C1/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Br)o2)SC(=S)N1c1ccc(I)cc1	150360538	JRJFIUSFALNKCM-ZDLGFXPLSA-N	613.252	6.628	10	50	KKCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1C	239403308	RSUVJNZWVQTZBO-OYUWMTPXSA-N	501.538	5.152	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S	16729567	RDWINURNJHIWJZ-VHXPQNKSSA-N	507.681	5.440	10	50	KKCA	
Cc1nn(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(O)c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O	96913817	GQXDIYCNZHDKPP-XAHDOWKMSA-N	807.032	5.674	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	150368681	SDIGYZLSDNNQNC-CRCYZHLCSA-N	671.988	5.772	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229953358	NRYGWLVYVALYTD-YPKYBTACSA-N	576.048	6.674	10	50	KKCA	
CC(=O)Nc1ccc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(C)=O)CC4)CCC3)cn1	1875379187	ONOSWYDVRYCHNZ-UHFFFAOYSA-N	564.637	5.182	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4C[C@@H](C(=O)N[C@@H](C)Cc5ccc(N(C)C)cc5C)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325874934	BQXZIWDFSBPOFF-BVKYAAJPSA-N	683.858	5.492	10	50	KKCA	
COc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1I	2070403	JCSDEKNNCHBJLA-KGENOOAVSA-N	568.436	5.665	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S	26965210	FPJMNTUUCKVGNI-UPHPNCSHSA-N	512.660	5.312	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1C[C@@H]1CCCO1	100838063	HTOITQQHCPGSIE-VUMGZPTDSA-N	588.154	7.152	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1F	100870745	UVWFMNUZAADKFB-HFTWOUSFSA-N	609.789	7.874	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1	101129031	UYFLZQZHJANCQP-SGWCAAJKSA-N	545.774	8.032	10	50	KKCA	
O=C(N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1	100832904	BJQZXUJQKBDZNV-ZLBRTXFESA-N	551.843	6.423	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	100837416	GXXDLDRCHPOERO-RRAHZORUSA-N	607.761	6.532	10	50	KKCA	
Cn1c(C2=C(c3cn(CCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)c4ccccc34)C(=O)NC2=O)cc2ccccc21	150345984	WZJAWTNAOLZZOO-UHFFFAOYSA-N	756.771	6.500	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1	229867924	KBYILHOJMPSPJO-XGKKCTHKSA-N	678.954	11.182	10	50	KKCA	biogenic
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1	4261874	BGBDMEPBLWJCHI-UHFFFAOYSA-N	578.624	5.059	10	50	KKCA	biogenic,in-vitro
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(C)c2)SC1=S	8766496	TZLVVZUWUKVWJO-IVKFTBJLSA-N	533.763	7.664	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(OC)cc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227244845	VUTKKSIWHNHNCC-CPCREDONSA-N	589.619	6.168	10	50	KKCA	
CN(C)c1ccc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc([N+](=O)[O-])c2)cc1	1921150	UUWCVYARJBTZPL-GRSHGNNSSA-N	558.809	5.795	10	50	KKCA	
CCN1/C(=C/C=C(/C=C/c2n(CC)c3cc(S(=O)(=O)C(F)(F)F)ccc3[n+]2CC)c2nc3ccccc3s2)N(CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21	685944326	KKDFWTIPPTVQSL-UHFFFAOYSA-N	810.888	8.470	10	50	KKCA	
Cc1cccc([C@@H]2C3(O[C@@H](c4ccc(Br)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	975068	QYNGEDWXIHEQTF-HVNZXBJASA-N	577.430	6.496	10	50	KKCA	
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCC(Cc2ccccc2)CC1	1217874	ZTOWFQIOXXXEBJ-QNGOZBTKSA-N	515.498	5.132	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OC(C)C	100778294	OZSAVSNMALQQFX-USHMODERSA-N	539.726	7.079	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c1	100839800	ACLUPVYXKYRDAO-CEUNXORHSA-N	585.751	6.708	10	50	KKCA	
COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412210	QFCPZIUPZMNSLL-SANMLTNESA-N	606.760	5.672	10	50	KKCA	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	150496597	YJHTXZGSVQVMFH-FDVSRXAVSA-N	745.614	6.842	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1Br	150612537	XBBCZDFDLRNOHW-WPWMEQJKSA-N	636.593	6.772	10	50	KKCA	
Nc1ccc(N=Nc2ccc3cc(S(=O)(=O)O)c(N=Nc4ccc(N=Nc5ccc(N)cc5N)c(S(=O)(=O)O)c4)c(O)c3c2)c(N)c1	257347218	ADRMADAIKSWNOR-UHFFFAOYSA-N	676.697	6.614	10	50	KKCA	
Clc1cc(Nc2c3ccccc3nc3ccccc23)ccc1Oc1ccc2ccccc2c1Br	42878225	XVWHNMYHZWXSSD-UHFFFAOYSA-N	525.833	9.493	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1F	100871105	SGRKVYBCUWBCFL-JCMHNJIXSA-N	525.627	5.533	10	50	KKCA	
CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(NC(C)=O)c5c4O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1	150346536	NZCVUOKHPIGKMF-KNPAHQFXSA-N	955.121	11.028	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229905737	JXARGLCDPATYJW-YPKYBTACSA-N	560.049	6.973	10	50	KKCA	
CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	2520489	XUJMQPHDFXIHGH-QQXSKIMKSA-N	529.662	6.867	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1C	100871484	FVEHRPXLURGKAC-CEUNXORHSA-N	553.753	7.736	10	50	KKCA	
O=C(O)Cc1c(-c2ccccc2)oc2c(=O)c3c(O)c(O)c4oc(-c5ccccc5)c(CC(=O)O)c4c3ccc12	1848443060	UEIVKIPZLDDZOO-UHFFFAOYSA-N	536.492	5.692	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)c(C)n1-c1ccccc1F	2087901	FJFGKECGQVMAAQ-SFHVURJKSA-N	557.716	7.094	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1F	16805338	KDQMORGJZYTJGM-RRFFURKPSA-N	523.655	5.847	10	50	KKCA	
Cc1ccc(/N=N/c2c(O)c(C(=O)Nc3ccc4c(c3)c(=O)[nH]c3ccccc34)cc3ccccc23)c(Cl)c1	29059552	QXIMMNOAUAXVJF-ULDVOPSXSA-N	532.987	8.170	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1	100727451	BAPQQOQUFUHILI-NZQKXSOJSA-N	530.216	6.168	10	50	KKCA	
O=C1C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1	150343128	MHUUWLLFTWNQCL-UHFFFAOYSA-N	664.559	9.157	10	50	KKCA	
O=C(O)CCCCCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)[C@@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150370124	HXSDFCKKOUCOIZ-NUYGUPKNSA-N	912.212	10.154	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12	227297463	ZFQOUVQZDTWNRZ-YCVJPRETSA-N	500.529	5.631	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229909970	FWIGCQTZFMZWGO-DSPMFFIESA-N	599.639	5.945	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4C[C@H](C(=O)NCc5oc6ccc(Cl)cc6c5-c5ccccc5)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325843481	GRSGDBINJKJCJQ-AKGWNBJDSA-N	749.272	7.754	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(C)c1	2671910	YMBRNYARVYGTKY-JCMHNJIXSA-N	507.637	5.312	10	50	KKCA	
O=C1c2ccccc2C(=O)C1[C@@H](Cc1ccccc1)C(=O)NCCCCCCCNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	150413148	CSICUJQBSUKDFJ-GPOMZPHUSA-N	683.805	5.631	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc(Br)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(Br)cc1	169314900	GVYJEWXRTMQIEE-ZWXJPIIXSA-N	717.413	8.440	10	50	KKCA	
CCOc1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)ccc1OC(=O)c1ccccc1C	1776110939	QEGASFWLWJDOCC-UHFFFAOYSA-N	614.702	7.193	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCC)c3ccc(Br)cc32)SC1=S	16731809	ZHFQLLOFOJEFKD-VXPUYCOJSA-N	509.535	6.528	10	50	KKCA	
O=C1O[C@H](C(Cl)(Cl)Cl)c2c(O)c(O)c3c(c21)[C@H](C(Cl)(Cl)Cl)O[C@@H](C(Cl)(Cl)Cl)O3	104100440	XGIHPIQVYWFJKG-XKSSXDPKSA-N	576.254	6.196	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4N(C(=O)[C@@H]5CCCC[C@H]5C(=O)N5c6ccccc6C[C@H]5C)CC4(C)C)nn3)c2)n1	2325831859	RWWYEKJYCGOAEO-PBVIRBFBSA-N	662.839	5.841	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1	95101027	JDKKCKKFTIMFFD-ATXIYDNESA-N	764.776	6.807	10	50	KKCA	in-vitro
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	100893058	APBRDHFRKUOESZ-LBNMDVIHSA-N	543.552	6.784	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1Cl	2508821	YGUBIAPOAOXUPB-XKZIYDEJSA-N	508.024	6.196	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccc(Cl)cc3)C2=O)SC1=S)Nc1ccc(Cl)cc1	150439549	LQMHSCUVMOLEQS-QURGRASLSA-N	653.660	6.063	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	230199258	UJCVQXBJIIHGRO-NXCFDTQHSA-N	544.003	5.388	10	50	KKCA	
CCN(CC)c1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1	59706530	CBVRGHGANBQGEE-HAVVHWLPSA-N	533.122	7.374	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1	100840471	XCBZNLKVZVNGMK-DXJNIWACSA-N	608.188	8.482	10	50	KKCA	
Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1	117826063	AUPIFOPXTAGGSW-UHFFFAOYSA-N	532.643	8.799	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)N(CCc6ccc(OC)c(OC)c6)Cc6ccsc6)c5)CC4)nn3)c2)n1	2325844296	DETUMJGKRJHRDE-UHFFFAOYSA-N	786.959	7.261	10	50	KKCA	
Cc1cccc([C@H]2C3(O[C@@H](c4ccc(Br)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	677485	QYNGEDWXIHEQTF-NEEKEDPPSA-N	577.430	6.496	10	50	KKCA	
COC(=O)c1ccccc1Nc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)nc2ccc(Cl)cn12	12417874	OPLUWZLZLIOBGH-UHFFFAOYSA-N	511.887	7.464	10	50	KKCA	
CC(C)(C)c1ccc([C@H]2N(c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(C(C)(C)C)cc3)C23C(=O)c2ccccc2C3=O)cc1	150480476	HOXKLHYVVVYZIM-XPSQVAKYSA-N	671.837	9.510	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229939705	WLJXMGCCAKOXMH-JBOQNHBVSA-N	590.473	6.774	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229947608	MWWZEEPKRJMQBE-QAXCHELISA-N	555.630	6.329	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230200037	YYBFONXIOKNSMW-JBOQNHBVSA-N	529.567	6.151	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	2366084	SXJKSROZNQNTCU-IWIPYMOSSA-N	507.681	5.730	10	50	KKCA	
CCCC[Sn](CCCC)(CCCC)OC(=O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O	225522628	CLBBRYDTQIKVEC-MKMLRUMESA-M	687.451	8.506	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229889664	JDFZMWFGEAHRTK-JBOQNHBVSA-N	606.074	6.682	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1	33353124	SSFAFBRLQLHNAE-MWDFCAMCSA-N	579.897	7.040	10	50	KKCA	
CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@H](NC(C)=O)C(Cl)(Cl)Cl)cc3)SC2=S)cc1	100241658	FOIODMJAVWCVDY-YWFITGJYSA-N	545.897	5.702	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229922090	GMCMRZAATVOCBV-DCMFLLSESA-N	573.620	6.468	10	50	KKCA	
O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c2c(O)c1N=Nc1ccc(S(=O)(=O)O)c2ccccc12	257359218	ZAQHFBFFSLFAPU-UHFFFAOYSA-N	788.772	6.375	10	50	KKCA	
Cc1cc(C(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)c(C)n1-c1ccc2c(c1)OCO2	1775996499	HZFOTCXMYSDGMF-UHFFFAOYSA-N	531.008	6.171	10	50	KKCA	
CCC1=NN2C(=N)/C(=C/c3cc(Br)c(OCc4ccc(F)cc4)c(OC)c3)C(=O)N=C2S1	9234587	SCWKDUWTVQOUOR-MBRQZNNDSA-N	517.380	5.205	10	50	KKCA	
COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4c5ccc(Cl)cc5nc5ccc(OC)cc45)CC3)c2c1	26641917	GUTKNTSGEOMFPZ-UHFFFAOYSA-N	683.684	8.335	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	100727333	CNNUDQWMUBHBKD-OZXSUGGESA-N	550.250	7.313	10	50	KKCA	
Cc1ccc(N2C(=O)/C(=C\c3cc(I)c(OCc4ccc(Cl)c(Cl)c4)c(I)c3)SC2=S)cc1C	150385523	JSOVEEITZBSSQE-SSDVNMTOSA-N	752.264	8.804	10	50	KKCA	
O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227246405	WOKIQPUVJPPJIL-NHKHRBQYSA-N	551.976	6.935	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	229896093	YGYRFLASACWORU-DTXPUJKBSA-N	548.013	7.104	10	50	KKCA	
CCOc1cc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)c(Br)c(Br)c1OCc1ccccc1Cl	8443662	SXYBUUOPMYJCNT-JAIQZWGSSA-N	683.622	8.411	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1Br	100740448	WGQLRCVIFSHWQN-IWIPYMOSSA-N	605.539	6.165	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c1	100840155	ZDSHGCLAPAPSHC-BWAHOGKJSA-N	549.718	6.483	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(N=Nc4ccc(N=Nc5ccccc5)c5cc(S(=O)(=O)O)ccc45)c4cc(S(=O)(=O)O)ccc34)c(O)c2c1	257347355	FZGYDRMMZZMMDK-UHFFFAOYSA-N	811.836	9.420	10	50	KKCA	
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(OC3CSC3)c1)N2	111478807	YCUQMZCGZGWQBP-ITLAICGJSA-N	518.704	6.425	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	100872092	LDFILEDHNXYXBC-TZFALNRWSA-N	542.126	6.113	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)N(c1ccccc1)[C@@H]2c1ccccc1	101759870	QGCBXNLGDUCARV-AJQTZOPKSA-N	559.621	6.915	10	50	KKCA	
CCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	34856728	FXNYFUCCZSDTGN-HAVVHWLPSA-N	518.708	5.073	10	50	KKCA	
O=C(NC1CCCCC1)NN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)SC1=S	111848626	TUQSNDRJDBGDFS-WQRHYEAKSA-N	506.005	5.046	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227029657	HIAZGHOUMKZVTR-CHQNGUEUSA-N	557.577	6.067	10	50	KKCA	
CN(C)c1ccc(/C=C/c2ccnc3c(OCCOCCOCCOCCOc4cccc5c(/C=C/c6ccc(N(C)C)cc6)ccnc45)cccc23)cc1	685944777	WNFFCJPZXOEPFR-JYFOCSDGSA-N	738.929	8.763	10	50	KKCA	
O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S	8763369	UEBMDVYCTCYUQY-GQEMFKIVSA-N	500.395	5.736	10	50	KKCA	
O=C1/C(=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	59821305	PXZIYAPESSFIQZ-YLYNJTJBSA-N	559.738	5.431	10	50	KKCA	
COC(=O)C[C@@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253401413	FPDYZLVMJBIEPO-QHCPKHFHSA-N	601.681	5.241	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100884290	DHQHBKRQCVCDHT-XCQFTPQJSA-N	575.804	5.434	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc(I)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(I)cc1	150655790	FBHXAVAQDUDYDI-ZWXJPIIXSA-N	811.413	8.125	10	50	KKCA	
CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C	252427847	IHGNAJGCHBZDST-MHZLTWQESA-N	507.635	5.756	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1	254468470	ZDBYCAWYACBXGE-QHCPKHFHSA-N	548.927	7.440	10	50	KKCA	
COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1	100833350	CUXQMUXMNKAQPA-LCYJPPDJSA-N	536.872	6.523	10	50	KKCA	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227083581	HWKXPYBDTBUUTF-NHKHRBQYSA-N	568.431	7.449	10	50	KKCA	
CC(C)(C)N(Cc1ccccc1)C(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S	1801936	ULUNMGRIBVXIDM-PGMHBOJBSA-N	531.541	6.258	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1C	34106243	BFPHXOMSBIBSNL-OVVQPSECSA-N	525.699	7.038	10	50	KKCA	
CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	94303221	OZFUEQNYOBIXTB-BCFMPILUSA-N	741.960	7.188	10	50	KKCA	in-vitro
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c3ccccc32)cc1	100871316	WFIXJFLJWYMEEW-VHXPQNKSSA-N	550.061	5.106	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	101129527	ZGIWLBUEKJLXGS-PTFSYIGCSA-N	584.605	7.728	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@@H](c1ccccc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccccc1	101759864	QGCBXNLGDUCARV-ROJLCIKYSA-N	559.621	6.915	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br	150385761	XWCUSNCSGWULQJ-BHGWPJFGSA-N	789.793	9.066	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229924173	OQSQTQWZVGEJLS-DSPMFFIESA-N	599.639	5.945	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21	25869120	BYZQZFFMAVDJLT-OXJNMPFZSA-N	506.219	6.221	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1	33661619	MMLYVWUQICLCLE-CJLVFECKSA-N	507.637	5.394	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	245246856	PUPCOLTZMGEGFH-HZFRXHCASA-N	557.577	6.067	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c1	12615069	OUABCXWEFFMTFK-UQQQWYQISA-N	503.693	6.780	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450890	KANAOCDEEXXPQK-JLKMOJGBSA-N	709.606	5.057	10	50	KKCA	
Cc1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	150350383	SMRGHGNXHFFZLD-FSGOGVSDSA-N	630.748	5.691	10	50	KKCA	
COCCn1c(C)c(C)c2cc(C(=O)N3C[C@H](C)N(Cc4cn([C@@H](C)c5ccccc5Br)nn4)[C@H](C)C3)ccc21	2325845447	HPXQMKSYOMBGAO-IMSXRSKXSA-N	607.597	5.603	10	50	KKCA	
CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551971	LTOCPVIAPOENFZ-UHFFFAOYSA-O	603.833	6.966	10	50	KKCA	
CCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2cc(Br)ccc21	16805382	REIUMGPXLJQGJU-ZCXUNETKSA-N	507.862	5.631	10	50	KKCA	
O=C1[C@@H]2[C@H](/C=C/c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1Cl	226325680	SZHOIQKBLFLKSG-QMDUDHALSA-N	518.352	5.029	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227230453	ZQWFLSGLNKYADC-GSDHBNRESA-N	609.347	7.805	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229892060	IHQANAKBSOKMFV-DCMFLLSESA-N	573.620	6.549	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4c(ccc5cccnc45)C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229979978	TZUZXEGHFRCAHN-BEJSXWRTSA-N	592.651	6.568	10	50	KKCA	
Cc1c(OCC(C)C)cccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(C2CCCCC2)C1=O	2533084	NHADXRJUKYWGTC-PKAZHMFMSA-N	531.747	7.416	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1[N+](=O)[O-]	2533131	MWNDAPFBSYLSPE-UCQKPKSFSA-N	532.603	5.841	10	50	KKCA	
O=C(NN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S)c1ccccc1Cl	2688151	ALCNVCAAOCBPRA-DEDYPNTBSA-N	523.064	5.800	10	50	KKCA	
CC[C@@H](C)N1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	39944181	KCAQYHUNBVXJSK-BAYXNVEISA-N	518.708	5.153	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	100414642	ZHLMLDWNAFNFSN-HBMCJLEFSA-N	526.759	5.342	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	150368684	SDIGYZLSDNNQNC-FQKMCRJQSA-N	671.988	5.772	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@@H]3CC[C@@]21C	253505081	HZOFJAVOORGTFE-HTECMVKLSA-N	699.372	11.445	10	50	KKCA	
Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1	2026150	HHLMWQDRYZAENA-UHFFFAOYSA-N	518.457	7.846	10	50	KKCA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2996999	JWSFRLAGLHUOIT-RISWYLRJSA-N	582.509	5.431	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(I)cc1	100115290	KDALHQUGRZAGJO-VCHYOVAHSA-N	596.277	5.837	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2cc(Br)ccc21	100893009	VJJYDSGPPPNUGR-IZHYLOQSSA-N	609.652	7.543	10	50	KKCA	
CCC1=NN2C(=N)/C(=C/c3cc(I)c(OCCOc4ccc([C@@H](C)CC)cc4)c(OC)c3)C(=O)N=C2S1	150455452	DCDSXHJRTSCBHA-AMBHUUBPSA-N	632.524	6.300	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c1	100840293	RSIHQSWORLXOMS-WMMMYUQOSA-N	619.853	8.433	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227029635	HIAZGHOUMKZVTR-YPKYBTACSA-N	557.577	6.067	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	100836754	CAXYRQRWBOCHAU-PGIRIEJUSA-N	567.614	6.023	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	100840423	LHEINPQMRVDVTE-SDEVNZIBSA-N	605.738	5.646	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C\c3ccc(OCC(=O)Nc4cc(C)c(C)cc4Br)c(OC)c3)SC2=S)cc1	150391976	LCDCTKFPWJWZFM-VULFUBBASA-N	627.582	6.502	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C45CCC(C(=O)N[C@H](c6cccc(S(C)(=O)=O)c6)c6ccc(C)cc6C)(CC4)C5)nn3)c2)n1	2325836945	ZRABTBVCAPDKLV-YJOQVPQYSA-N	705.885	6.406	10	50	KKCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)SC1=S	38206803	RCNYSRDMHIKJPV-XIEYBQDHSA-N	505.709	7.028	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227244831	VUTKKSIWHNHNCC-QAXCHELISA-N	589.619	6.168	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229917169	IVVRMERCLGCKNC-OJDZSJEKSA-N	555.630	6.329	10	50	KKCA	
COCCn1c(C)c(C)c2cc(C(=O)N3CCC(C(=O)NCc4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)CC3)ccc21	2325831966	VRUKEVBIRBLYRG-UHFFFAOYSA-N	617.965	5.614	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2916180	VDRABTGOLVROLD-HDFSHUSISA-N	588.129	5.097	10	50	KKCA	
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccc(Br)cc2)SC1=S	6470469	OMMPNZGMJFPDOL-LDADJPATSA-N	509.403	5.036	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)SC2=S)cc1OC	100308650	IIYAAYUZFHMAHR-NLRVBDNBSA-N	527.671	6.000	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)Nc1cccc(Br)c1	100871995	AIEMEXYJOPLPDR-VHXPQNKSSA-N	578.513	5.249	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Sc3nc4ccccc4s3)c2)cc1	107274750	CSLJPFGYIUDWCN-UHFFFAOYSA-N	581.766	6.666	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(C)C	2304182	FCWSKSPINUQZEB-PKAZHMFMSA-N	525.699	7.036	10	50	KKCA	
Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1	8830540	SIGHAVOYMKYMPO-VJETXLNASA-N	786.866	9.230	10	50	KKCA	in-vitro
COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	150653434	GUELXRCPQPFYIP-JOCHJYFZSA-N	644.629	5.322	10	50	KKCA	biogenic
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1	254468468	ZDBYCAWYACBXGE-HSZRJFAPSA-N	548.927	7.440	10	50	KKCA	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@H]1/N=N/c1c(Br)cc(Br)cc1Br	150463571	QPAHADVVDNNDKH-VTXMHGDESA-N	677.014	7.735	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc(Cl)cc3)cc1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	169684682	SVTOWKUKWKAKSV-VJGNERBWSA-N	549.966	5.827	10	50	KKCA	
CN1C(=CC=CC2=[N+](C)c3ccc([C@H]4C=Cc5ccccc5N4C(=O)c4ccccc4)cc3C2(C)C)C(C)(C)c2cc([C@H]3C=Cc4ccccc4N3C(=O)c3ccccc3)ccc21	1875390500	BYHFPENDIFHNRY-YYACYCFASA-N	824.061	12.390	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)c(C)c1	12601871	IKZZNHHDHCJQQM-LKBLTEDOSA-N	502.640	5.326	10	50	KKCA	
CCCCCCOc1ccc(C(=O)Nc2ccc(Cl)c3c2C(=O)c2ccccc2C3=O)c([N+](=O)[O-])c1	16511831	XWELPJXPSOGAKM-UHFFFAOYSA-N	506.942	6.235	10	50	KKCA	
CC[n+]1c(/C=C/C=C2/N(c3ccccc3)c3ccc(C(C)=O)cc3N2c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21	685944249	GOQYUSUCSHIIIR-UHFFFAOYSA-N	706.895	11.262	10	50	KKCA	
CN(C)c1cccc2c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)Cl)ccc(N(C)C)c12	2058471	HKYMMZCXSJOGMF-OAQYLSRUSA-N	535.324	6.015	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S	100840320	JXDYCZYTLIKAPZ-QPLCGJKRSA-N	571.164	7.054	10	50	KKCA	
Cc1c(OCC(C)C)cccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O	100871114	CUKNNEFRXVKUAQ-VNAAUWNKSA-N	533.719	6.263	10	50	KKCA	
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1	1197727	TVANZQVLAVNJKO-UNOMPAQXSA-N	500.070	5.617	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1	2678017	SDBIGJWZSFJPNC-UQQQWYQISA-N	503.693	6.860	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	29492489	QMGRRCNDZNPPSL-USHMODERSA-N	607.761	6.530	10	50	KKCA	
Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100414921	QDROOGSYBLGICH-FDFHNCONSA-N	550.792	5.106	10	50	KKCA	
CCN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350770	MGPQCSWXTWOEDL-YSMPRRRNSA-N	640.987	6.034	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12	100727334	CNNUDQWMUBHBKD-BVAGGSTKSA-N	550.250	7.313	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	100838419	BRYPSIAWMFAFNR-WOHYNUADSA-N	561.817	8.382	10	50	KKCA	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	102309204	GQSMKOKQWGREIG-VLYIQUAWSA-N	566.854	5.171	10	50	KKCA	
CCN(CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1	150433574	CJVCMLCRDAZDKU-JGCGQSQUSA-N	646.593	8.290	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@]12C	248379968	ONMZIPMOVQAMQO-LXXFJVRISA-N	566.694	6.414	10	50	KKCA	
CN(C)c1cccc2c([C@@H](NS(=O)(=O)c3ccccc3)C(Cl)(Cl)Cl)ccc(N(C)C)c12	2896982	DSQFHNSHJHQCOV-OAQYLSRUSA-N	500.879	5.362	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1	8435471	JHBTVPBYGAHGBO-UHFFFAOYSA-N	555.699	5.600	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	1835407	ZJGPINOMWRCVGB-PGIRIEJUSA-N	534.062	5.658	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21	25869115	BYZQZFFMAVDJLT-JXFKEZNVSA-N	506.219	6.221	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c1	100839769	YWNGHMRNKOWJBS-RRFFURKPSA-N	553.731	5.025	10	50	KKCA	
CC1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)CC1	100839868	NUVNPFNKJRAYNO-CEUNXORHSA-N	552.675	6.960	10	50	KKCA	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Oc3ccc(Cl)cc3)cc1)[C@H](c1ccc(Br)cc1)OC21C(=O)c2ccccc2C1=O	150386694	BKRVQIIHAFWDFT-PFBJBMPXSA-N	628.862	6.590	10	50	KKCA	
COCCn1c(C)c(C)c2cc(C(=O)N3C[C@H](C)N(Cc4cn([C@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)[C@H](C)C3)ccc21	2325846775	PRAHEXAVFZXWPQ-YBBGPBPVSA-N	676.660	5.362	10	50	KKCA	
Cc1cccc([C@@H]2C3(O[C@@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	98050613	ZXTGUCZKBJBWOQ-HVNZXBJASA-N	532.979	6.387	10	50	KKCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c3ccccc32)c(OC)c1	100871643	HCNWZOYZAPVUAL-ANVJHOAFSA-N	559.669	5.022	10	50	KKCA	
Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	238950210	XCYVILKUOIUPNR-OAQYLSRUSA-N	520.873	6.823	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229898776	ZKYGPOIROPBBEM-AWCRTANDSA-N	515.996	6.656	10	50	KKCA	
O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	238900821	KHFJLXYCYPISTM-OAQYLSRUSA-N	520.873	6.444	10	50	KKCA	
CN(C)c1ccc(/C=C2/SC(=O)N(C[C@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C2=O)cc1	2915484	GAPBNWWKAXXVHI-UEAIBJGASA-N	540.472	6.265	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1Cl	100871748	URXQERYXSOVXDI-SAHIIKMKSA-N	532.090	7.164	10	50	KKCA	
COC(=O)C[C@@H](c1ccc(-c2ccc(Br)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253406423	IXRBRLKFEMPFQL-VWLOTQADSA-N	623.500	5.394	10	50	KKCA	
O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2O)c2ccccc12	257347342	FNPVZVCEDZMLGA-UHFFFAOYSA-N	578.584	6.728	10	50	KKCA	
Nc1cc(N)c(N=Nc2ccc(S(=O)(=O)O)cc2)cc1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1	257347937	ZPTZVNALDNIANP-UHFFFAOYSA-N	636.650	8.415	10	50	KKCA	
CN(C)c1cccc2c([C@H](NS(=O)(=O)c3ccccc3)C(Cl)(Cl)Cl)ccc(N(C)C)c12	2896981	DSQFHNSHJHQCOV-NRFANRHFSA-N	500.879	5.362	10	50	KKCA	
COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)cc1	97944198	SLMZFIAWGSSHJC-NDENLUEZSA-N	530.096	5.626	10	50	KKCA	
CC(C)(C)OC(=O)[C@H](CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1N=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21	223725988	FJYOABRVKHDUNV-GOGWEJBTSA-N	658.708	5.131	10	50	KKCA	
Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1/SC(=S)N(CCCC(=O)O)C1=O	25581414	FLSRMEKSQLFSGU-HZHRSRAPSA-N	505.665	6.037	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100839869	IIWHAGFKZOHWEQ-RRAHZORUSA-N	555.725	6.746	10	50	KKCA	
COc1cccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2OCc2ccccc2)c1O	2085485	PJUQPZADFVVOGD-HHHXNRCGSA-N	574.431	5.654	10	50	KKCA	
Cc1ccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3nc2-c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	2839614	UDDPTQJYBCMOIW-UHFFFAOYSA-N	507.506	6.772	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OCC(C)C	13619236	DDPPCIFXZOQSLL-PKAZHMFMSA-N	531.747	7.416	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S	33920766	SVCCCYDSNOLCRO-NCELDCMTSA-N	505.709	7.110	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@H](C)[C@@H]3CC[C@@H]4[C@H]5[C@H](O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@@]34C)CC2)cc1	334162368	RVTSKFQLHPMWKP-WXXUQOBQSA-N	566.827	5.751	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4C[C@@H](C(=O)N[C@H](C)Cc5ccc(N(C)C)cc5C)N(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325874936	BQXZIWDFSBPOFF-MPZGHSIBSA-N	683.858	5.492	10	50	KKCA	
C[C@H](CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257355803	CSQDQIWORLMLBP-XHBZTLPASA-N	580.901	9.216	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1	2370509	HHIKMNRVJKWJBM-ONUIUJJFSA-N	511.672	6.648	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OC	2533032	XDCRCGPGUHSHLB-XYGWBWBKSA-N	513.644	5.958	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)cc1	4091192	DYSFWEHRGXUQFL-NEEKEDPPSA-N	577.430	6.496	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450916	YMMMNYKPOSGFFU-RJJSRPFSSA-N	655.670	5.008	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	16732082	NUEXVCFCUJRMEN-MRCUWXFGSA-N	515.498	6.148	10	50	KKCA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	245253792	QFKWKKLVLPCZQF-RKCKLNGLSA-N	512.480	5.563	10	50	KKCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4nc(-c5ccccc5Cl)no4)c4ccccc34)[C@H]21	888090759	RSHYGMDCOWHMRP-PMERELPUSA-N	567.049	5.198	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)SC2=S)cc1	2365792	RFHLSAVGZWPLDA-PKAZHMFMSA-N	525.699	7.036	10	50	KKCA	
CCOC(=O)c1c(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)sc2c1CCCC2	100856978	YBDKVWGRYDHSQR-XDJHFCHBSA-N	548.777	6.265	10	50	KKCA	
COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC	9296550	DNEZZJCGSKXMTP-DHRITJCHSA-N	521.616	5.163	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	13800557	CYOJRLPQNMIDOL-KRFWEUHSSA-N	519.692	6.098	10	50	KKCA	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)c1	150384471	GPCXCCHFRVTSFJ-RGVLZGJSSA-N	678.264	5.758	10	50	KKCA	
O=C(NN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1Cl	2688142	ISIXDLGUHRPFEN-HYARGMPZSA-N	562.032	5.647	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1Cc1ccco1	100838938	BXUVCTWFVDFGHV-QRQIAZFYSA-N	567.667	7.252	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	100872077	MUNDHIQQHDCQSA-RQZHXJHFSA-N	614.189	6.492	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCN(c5cccc(Cl)c5)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	101128886	BAMWDFLMMPOBJY-NLRVBDNBSA-N	602.185	5.693	10	50	KKCA	
COc1ccc(CN2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@H]3CCCN(C)C3)C2)c(O)c1	67714333	LRFRGSMUTDNFCN-NRFANRHFSA-N	523.073	5.836	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1	100840508	STIGGGDTHZNWKA-DXJNIWACSA-N	608.188	8.482	10	50	KKCA	
CN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350745	OVDXVTPIXDKTBT-QFEZKATASA-N	626.960	5.643	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c2cc(Br)ccc21	100872299	KQSPMLGJAZIMPI-DQRAZIAOSA-N	561.523	5.427	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	150364233	DCGOCNUUHHYXJM-DFONMQJTSA-N	718.673	7.267	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	408526105	ARCFYUDCVYJQRN-MSYXQQTNSA-N	857.064	10.057	10	50	KKCA	
CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	1824972	RTGKBOKRFYRYNI-VXPUYCOJSA-N	519.570	5.062	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1C	100836784	MWTVIMQZPWRVDH-NAZSJVEXSA-N	567.758	5.415	10	50	KKCA	
O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100839866	VBAOZCJUUPCODY-ONUIUJJFSA-N	590.126	6.838	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1Cl	100871524	KQZKDSPYOGYHOG-JCMHNJIXSA-N	542.082	6.048	10	50	KKCA	
CCC(/C=C1\Sc2c(cc(OC)c3occc23)N1CCO)=C\c1sc2c3ccoc3c(OC)cc2[n+]1CCO	104919973	DZQDYLBFZIXKEG-UHFFFAOYSA-N	565.693	5.930	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	150368790	HCVGMIHRAXXNNP-FUFNRSNVSA-N	651.570	5.427	10	50	KKCA	
CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	226979335	GBKKQPUIFLMQLF-DVHCVUMVSA-N	522.428	7.606	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229953918	DLRFSSBCWRIZHJ-OYUWMTPXSA-N	570.483	6.506	10	50	KKCA	
Cc1cc(-c2cc(C)c(N=Nc3c(O)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)cc1N=Nc1c(O)ccc2ccccc12	257347350	FXFZHRKQNSIMHN-UHFFFAOYSA-N	682.736	9.012	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	13810095	LBDVBCMCEYHEIO-BWAHOGKJSA-N	505.709	6.966	10	50	KKCA	
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1Cl	29061432	NWIBNQGTUBWBJE-UHFFFAOYSA-N	552.118	8.090	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3F)c3ccccc32)S1	8434929	GQJDPONIWQVBEN-UHFFFAOYSA-N	529.636	5.341	10	50	KKCA	
Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C1=O	100740565	GOTXFARWXDGRPM-QQXSKIMKSA-N	573.143	7.171	10	50	KKCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC1=S	101129942	QLJHCCRIZRSYLP-LHLOQNFPSA-N	580.801	6.105	10	50	KKCA	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21	2212558	NWCSVPLYCSMGDA-MUUNZHRXSA-N	512.573	6.387	10	50	KKCA	aggregator
O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838477	OUFRQWUGZYNGRC-USHMODERSA-N	601.725	7.104	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871988	NDAQVIPWBDQRSY-HNHDZATFSA-N	586.577	6.222	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229946106	MDCFYZITPJQDPW-QAXCHELISA-N	569.613	5.937	10	50	KKCA	
O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCCC(=O)N1CCCc2ccccc21	1217467	CUBOVZIKMCMCJT-HKWRFOASSA-N	501.471	5.410	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	2520521	MXHRONFNLUAJTA-OYKKKHCWSA-N	545.617	5.543	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229922748	NFWVRIGXSHCTFD-FRXPANAUSA-N	564.012	6.804	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450911	DOJXWPPCCDQACA-XIHDXPBISA-N	687.045	6.412	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)Nc1cccc(Cl)c1	100871299	RZFUXYQUBWYDKC-FCQUAONHSA-N	538.025	5.236	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3Cl)C2=O)SC1=S)Nc1ccccc1Cl	150462915	RUVIRZSVYAINDR-QURGRASLSA-N	653.660	6.063	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	229896284	NWVMFYNMIORCKY-DTXPUJKBSA-N	547.557	6.290	10	50	KKCA	
COCCn1c(C)c(C)c2cc(C(=O)N3CCC[C@@](O)(c4cn(-c5ccc(Br)cc5Cl)nn4)CC3)ccc21	2325831622	LJNKNHBSICPSDS-NDEPHWFRSA-N	600.945	5.415	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1	1228813	UAJVMCLXWSULPS-SGNDLWITSA-N	544.401	5.268	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3)c3ccc(OC)cc32)S1	8425575	MNVVWZYRFSYTHD-UKTHLTGXSA-N	627.762	5.627	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c1	13646941	ZSCHDGGNGVOXAO-IOOSODASSA-N	505.665	5.627	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	16805269	GSNAYIMIJCJJON-GJQHCVRFSA-N	502.064	7.155	10	50	KKCA	
O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)c2c(O)c(/N=N/c3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1	95742393	YWERRMQUIDISQM-ULIFNZDWSA-N	708.112	5.027	10	50	KKCA	
O=C(NCc1ccc(N2CCCCCC2)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1	2325871322	HTCVRUPWNKIGLZ-YTTGMZPUSA-N	553.728	5.652	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1	254347309	HKUXLBWEYUSIDH-GOSISDBHSA-N	514.910	6.864	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Br)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(F)cc1	1200257	GIXZZMYUHKRZEO-RNAHPLFWSA-N	581.393	6.327	10	50	KKCA	
COc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)SC2=S)cc1	2375312	UNYUORRXJQRANB-PKAZHMFMSA-N	541.698	6.737	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	2375422	FVVRFJQVYZSOMP-VNLJKWRZSA-N	505.665	5.708	10	50	KKCA	
CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3cccc4ccccc34)cc2)SC1=S	2520522	WTNSSTKEPMGFMN-CEUNXORHSA-N	547.705	7.493	10	50	KKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	2668335	JNMMZKRMRGUNJV-XIAMHYJPSA-N	560.144	7.771	10	50	KKCA	
Cc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)c(C)n1-c1ccc(Cl)c(Cl)c1	8744477	REDVCXGOJWOVEL-VCHYOVAHSA-N	504.826	6.726	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1	100798798	POUIYJCKIHOAEO-ONUIUJJFSA-N	529.687	6.959	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838934	CETKGURYIXFLQO-USHMODERSA-N	590.170	7.400	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S	26965200	FPJMNTUUCKVGNI-FGLBZAAHSA-N	512.660	5.312	10	50	KKCA	
O=C1/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1	96022185	HHUJXZLGWHKNPM-LHLOQNFPSA-N	552.725	5.555	10	50	KKCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl	150343117	KFIMYDGYMHFVAN-CNHKJKLMSA-N	655.126	6.772	10	50	KKCA	
Cc1ccc(S(=O)(=O)N2C(CN(Cc3cc(Br)cc(Br)c3O)[C@@H](C)c3ccccc3)=N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1	150347494	QMNHSXCNPYPSMG-GILITBBJSA-N	773.591	9.374	10	50	KKCA	in-vitro
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227065339	ONDZULKQRUQTKT-NHKHRBQYSA-N	551.976	6.935	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@H]3CC[C@]2(C)C1	253387831	XTMLICIYPNABCR-ANLQUAPDSA-N	713.399	11.836	10	50	KKCA	biogenic
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1	100838069	LGJLJMJKJDNPMB-GYMPCLOZSA-N	553.753	7.927	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	100838417	BRYPSIAWMFAFNR-APBDUYOPSA-N	561.817	8.382	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Br)ccc2O)cc1OC	248133283	LRVFUUCGUNDMII-CYFREDJKSA-N	560.242	6.177	10	50	KKCA	
Cc1ccc([C@@H]2C3(O[C@@H](c4ccc(Cl)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1	1013790	VVKYJUVYWUOPMN-HVNZXBJASA-N	532.979	6.387	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1C	2307227	XGBGKTFAANNICS-CCPXZDFDSA-N	525.699	7.209	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	100872496	SHMPKPNYYAQJNT-MRCUWXFGSA-N	531.497	5.419	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(C[C@H](CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	200902964	HUEXOUHCCSVYLP-PWKGXMCUSA-N	644.492	9.248	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	227234195	JIHZXFZUKLWBIK-DTXPUJKBSA-N	590.473	6.774	10	50	KKCA	
CCOc1cc(N=Nc2ccc(N)c(OC)c2)c2cc(S(=O)(=O)O)ccc2c1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12	257347649	OFEWTTHURUAVAY-UHFFFAOYSA-N	651.679	7.012	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCCN(Cc5cc(C(=O)N(C)Cc6cc(F)ccc6Oc6ccc(SC)cc6)no5)C4)nn3)c2)n1	2325845945	UVCIPWXXESWYKL-PMERELPUSA-N	763.900	7.571	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1C	100785983	IZFNRHZIVJZCGA-XGPRFBRNSA-N	533.719	6.407	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1C1CCCCC1	100840407	ASFBMRAPPCXIMS-CEUNXORHSA-N	569.727	7.791	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)cc1C	100871682	ZYBCFKMAODMNNF-VEILYXNESA-N	574.171	8.081	10	50	KKCA	
COc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl	150662698	SMAXAURWBOZBCH-KCYKTTMJSA-N	633.719	9.842	10	50	KKCA	
COc1cc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)ccc1-n1nc(C)cc1C	888090657	MUMFDMDDNDQUGH-JGCGQSQUSA-N	560.658	5.238	10	50	KKCA	
CN(C)c1ccc2c3c(ccc(N(C)C)c13)C1(C(F)(F)F)OC2(C(F)(F)F)c2ccc(N(C)C)c3c(N(C)C)ccc1c23	33355576	OSZWAMRNDSPUPZ-UHFFFAOYSA-N	602.623	7.212	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5[C@H](O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)CC2)cc1	334162367	RVTSKFQLHPMWKP-USEHFUHZSA-N	566.827	5.751	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OCCC(C)C	33334657	JVLCHPPGPJSUTD-XQNSMLJCSA-N	523.680	5.324	10	50	KKCA	
O=C1c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2C(=O)c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc21	4517648	IBWRFYXHBPFPRT-UHFFFAOYSA-N	676.364	5.589	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	98049046	QKUAETQSWNJICT-HVDVVURSSA-N	632.182	5.495	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)Cc3ccc(F)cc3)c3ccc(C)cc32)S1	59640884	YPXOQRRKUTYZHF-UHFFFAOYSA-N	557.690	5.578	10	50	KKCA	
COc1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)SC2=S)cc1	59873684	RFDALPUPDXEILQ-MXAYSNPKSA-N	535.687	6.231	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1	100840480	YGGZRSKUDVYZHN-PLRJNAJWSA-N	549.718	6.564	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2cccc(OC)c2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229898357	FNNMFLIMTWLGAZ-QAXCHELISA-N	590.075	7.064	10	50	KKCA	
COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1	1217928	NXOTZHFECSRORZ-IUXPMGMMSA-N	501.844	5.885	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1C	33561092	LHMDOADHNPJENK-ZXVVBBHZSA-N	525.699	6.690	10	50	KKCA	
O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Cl)cc(Cl)c2O)C(=O)N1c1cccc2ccccc12	137910334	HLDCJIGZVGRJGB-SONWIMMPSA-N	505.357	5.903	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S	16700756	MTKYWHMDJGKFLY-ULJHMMPZSA-N	507.681	5.874	10	50	KKCA	
Cc1ccc2nc(N3CCC(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1	101130646	YSRCQQXWJHNZIF-KOEQRZSOSA-N	556.713	5.456	10	50	KKCA	
O=C(CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1	1738205	VFHKMBDSBVZESJ-ZDLGFXPLSA-N	575.491	5.245	10	50	KKCA	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(C(=O)O)c(O)c3)c(C)c2)cc1C	97943392	FROSUKFXJCKQMF-GQGLHXSCSA-N	626.651	6.911	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]32)cc1	101858663	BLGZRELJJCUEBF-VXNXHJTFSA-N	534.395	5.812	10	50	KKCA	
CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N12	248377545	HACUPTYMKASUIM-UODIDJSMSA-N	512.403	5.780	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl	100414646	ZHLMLDWNAFNFSN-ACRUOGEOSA-N	526.759	5.342	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838480	YDSIVTMUHYKRSJ-IMRQLAEWSA-N	559.688	6.495	10	50	KKCA	
CC1=CC(=Cc2sc3ccc4ccccc4c3[n+]2C)C=C(C)N1CCCCN1C(C)=CC(=Cc2sc3ccc4ccccc4c3[n+]2C)C=C1C	150507617	JGXBMDSRSNOUMP-UHFFFAOYSA-N	692.998	10.565	10	50	KKCA	
O=C1[C@@H]2[C@H](/C=C/c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	217591481	ADDCJVMJQJXQLR-YNOHASSYSA-N	518.352	5.029	10	50	KKCA	
CN(C)c1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@H]3S(=O)(=O)c2ccccc2)cc1	101081166	RBTDZFJOBJFWFR-RERICCOGSA-N	571.764	5.807	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21	104139337	WAUXDRMTPJUKAE-SIKLNZKXSA-N	534.635	6.813	10	50	KKCA	
O=S(=O)(O)c1ccc2cc(/N=N/c3ccc(Nc4ccccc4)c4ccccc34)c(S(=O)(=O)O)cc2c1	4365654	BGHIEJHQLIHWPX-ZQHSETAFSA-N	533.587	6.645	10	50	KKCA	in-vitro
CCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c2cc(Br)ccc21	16731351	VJSMVROXEJISCY-VXPUYCOJSA-N	501.471	5.676	10	50	KKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C(\C=C\c1ccc(Br)cc1)c1ccc(Br)cc1	100147626	BSQTWBRFWBVBRL-HMFRWPRXSA-N	522.240	7.101	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)Nc1cccc(Cl)c1	100761135	QBXYIRQYSRBWKR-VHXPQNKSSA-N	534.062	5.139	10	50	KKCA	
CC(C)(C)c1ccc(C(=O)NN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cccs3)SC2=S)cc1	101129444	NVWLBBPXUAWHBF-XQNSMLJCSA-N	544.727	6.445	10	50	KKCA	
Cc1c(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc(-c2ccccc2)n1-c1ccc(F)cc1	1875325504	ZWEXSQGLSSDZNM-UHFFFAOYSA-N	505.615	5.921	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	2063315	UKUUFYMHLUBJQH-ZGOFBEGVSA-N	590.543	5.277	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4Cl)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2916230	BHPKLODHJUVKQV-HDFSHUSISA-N	588.129	5.097	10	50	KKCA	
CCN1C(=C/C(=C/c2sc3ccc(OC)cc3[n+]2CCCS(=O)(=O)O)C2CC2)Sc2ccc(-c3ccccc3)cc21	4558557	WADJUCNEHPOLPU-UHFFFAOYSA-O	605.827	7.409	10	50	KKCA	
CCC(=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc(C)cc2N1CC	97943387	BCJMYXULAHGVFY-UHFFFAOYSA-O	551.779	7.195	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c1	100840171	HTLOIWQOHGDZOH-USHMODERSA-N	539.726	7.428	10	50	KKCA	
CN(C)c1ccc(C(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	1688761	PJZWENDBSVLVEB-UHFFFAOYSA-N	504.722	6.958	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1	33352900	IRGWFPQSVKCDEC-FMWAKIAMSA-N	583.582	7.276	10	50	KKCA	in-vitro
CCCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c2cc(Br)ccc21	100893202	RSJJSQDWMZXYNN-DQRAZIAOSA-N	529.525	6.456	10	50	KKCA	
O=C1/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)SC(=S)N1Cc1ccc(F)cc1	150385718	USSMHUVPWXZMAN-NKVSQWTQSA-N	662.227	8.638	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)cc1Cl	2533278	KEPGYQYCAVMLLS-OYKKKHCWSA-N	552.508	7.256	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(Br)cc1	16675993	JWDKFDJEOMVZHP-RGVLZGJSSA-N	514.832	5.341	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1cccs1	100300381	ILDFBONMTJYLDE-PXLXIMEGSA-N	563.682	5.180	10	50	KKCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(Br)c3)C2=O)cc1	150343236	MTKXNGKQRVBPLB-RGVLZGJSSA-N	628.273	5.718	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1c(Br)cc(Br)cc1Br	150408435	XLASNIALZWPBIH-LFIBNONCSA-N	653.281	7.436	10	50	KKCA	
Cc1ccc(CSc2nc3ccccc3n2C(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1	5354911	CMVLPLGBGAMWKP-JJIBRWJFSA-N	529.712	6.569	10	50	KKCA	
O=C(Nc1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccc(C(=O)O)cc3)c(S(=O)(=O)O)cc2c1	150344791	VJHZFJOJOFPVJJ-HVMBLDELSA-N	756.731	8.071	10	50	KKCA	
COc1ccc(C2=C(C=C3SC(=S)NC3=O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC	2049286365	TUBMCWFINYNDCB-VWLOTQADSA-N	501.629	5.980	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	33861568	MSIYWNHCSLEQMR-JWGRYVKWSA-N	510.128	7.610	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@@H]3CCN2C[C@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	150348487	ARCFYUDCVYJQRN-ZPCQJLRDSA-N	857.064	10.057	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(I)c1OCCOc1ccc(C(C)(C)C)cc1	150442189	TXYKMIWHYPJDNE-BWAHOGKJSA-N	645.584	7.461	10	50	KKCA	
Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(N=Nc3ccccc3)cc2)C(Cl)(Cl)Cl)cc1	254307001	DYPZFDABSWTRQI-NRFANRHFSA-N	520.873	6.823	10	50	KKCA	
CCCCN1C(=O)/C(=C\c2cc(-c3ccc(OCC)c([N+](=O)[O-])c3)nn2-c2ccccc2)SC1=S	4820498	JZMZXCGPLFAUMZ-XQNSMLJCSA-N	508.625	5.848	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F	17969576	PAEZAUXQWQKQKJ-PCCBWWKXSA-N	525.866	5.054	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	26687206	FVKWDLZMBXRVEW-JJIBRWJFSA-N	513.644	5.469	10	50	KKCA	
O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838483	HDMRHTKBUPWCLW-XYGWBWBKSA-N	576.099	6.448	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3cccc4ccccc34)cc2)SC1=S	101124013	ZDSKNAFHNYAJAK-IPAAUSRWSA-N	631.867	9.689	10	50	KKCA	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227244902	GWUBOLFWPWEPAV-NHKHRBQYSA-N	568.431	7.449	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2c3ccccc3C=NN12	229886802	SHEWXKYLUKDUKX-HPUNYJORSA-N	545.526	5.539	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)c(C)n1-c1ccccc1	2087780	YHFCGMJZMRBKBG-IBGZPJMESA-N	539.726	6.955	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229951116	BRAMNYTZUZGZFO-OJDZSJEKSA-N	594.038	6.813	10	50	KKCA	
COc1ccc(N2CCN(C(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)CC2)cc1	1426068	DPRLRWZHQTUCAQ-UHFFFAOYSA-N	532.040	5.200	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc(F)cc5)C[C@H]4c4ccccc4O)cc3n2)cc1	8455109	MXWVIVJHJUUSNI-MHZLTWQESA-N	587.577	7.375	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1C	16700216	KWUCRWGAUQKXDZ-ONUIUJJFSA-N	511.672	6.961	10	50	KKCA	
CCOc1c(I)cc(I)cc1/C=C1/SC(=S)N(c2ccc(C)c(C)c2)C1=O	150388706	NGDKWNCYGOERQS-RQZCQDPDSA-N	621.303	6.317	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@H]3CC[C@]2(C)C1	253387758	KBYILHOJMPSPJO-MSAXLETESA-N	678.954	11.182	10	50	KKCA	biogenic
CN1c2ccc(C(c3ccccc3)c3ccc4c(c3)-c3c(ssc3=S)C(C)(C)N4C)cc2-c2c(ssc2=S)C1(C)C	150425360	QOIIDEJYWLWTLT-UHFFFAOYSA-N	647.019	11.276	10	50	KKCA	
COCCn1c(C)c(C)c2cc(C(=O)N3C[C@H](C)N(Cc4cn([C@@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)[C@H](C)C3)ccc21	2325846774	PRAHEXAVFZXWPQ-MEYXWREJSA-N	676.660	5.362	10	50	KKCA	
Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3cccc(Cl)c3)C23C(=O)c2ccccc2C3=O)cc1	659419	RQCAJTKSKJJYBV-MXBOTTGLSA-N	532.979	6.387	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1F	2508731	SPZJYGZEFOMHMY-JLPGSUDCSA-N	507.656	6.611	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)N(c1ccccc1)[C@@H]2c1ccc(Cl)cc1	150484897	WRKGKFFSFJDRLJ-AJQTZOPKSA-N	628.511	8.222	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3Br)C2=O)SC1=S)Nc1ccccc1Br	150412174	IMGQKSIKJLKJLW-QURGRASLSA-N	742.562	6.281	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	230201651	VCIQQJLTSSHONK-OJDZSJEKSA-N	543.594	6.459	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1C	2301911	PLSXGEHRUONGMO-RLWITGEDSA-N	516.667	5.716	10	50	KKCA	
CCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12	19285699	SUJRLHKRIIXFSF-UHFFFAOYSA-N	511.869	5.830	10	50	KKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	2367907	XLDCWXNKWRQCFP-JTOYMXJDSA-N	505.709	6.964	10	50	KKCA	
CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2)c(C(C)C)c1	5345154	DBWWYCKJGGGKBZ-UHFFFAOYSA-N	640.956	10.029	10	50	KKCA	
CN(C)c1ccc(/C=C/CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc1	102662984	PWSGCTYOBQKVMZ-BMDOVCALSA-N	535.107	5.150	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c1	100839768	AJNCNPBABXRAPD-ULJHMMPZSA-N	535.691	6.093	10	50	KKCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150345078	SOJZIMOMVOAIED-GIJQJNRQSA-N	658.361	5.192	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227246706	ZWCJBOSXMCIJKY-DTXPUJKBSA-N	608.463	6.913	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Br)ccc2O)cc1OC	248144249	VFEIETOQNYMHJI-CYFREDJKSA-N	550.236	6.721	10	50	KKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1cccc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1	1857524810	DVKHSXJEOVWDGM-UHFFFAOYSA-N	532.648	6.357	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2cc(Br)c(NS(=O)(=O)c3ccc(C)cc3)cc2Br)cc1	851480	OCCQMWUJPZTATF-UHFFFAOYSA-N	574.316	5.430	10	50	KKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	2369695	NPWWPMABTZJLJB-PJMHOZITSA-N	528.497	6.310	10	50	KKCA	
O=S(=O)(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2	111441212	FHQRQLWLMLRAII-QZTZHPFYSA-N	550.305	7.383	10	50	KKCA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	254758806	HZOFJAVOORGTFE-ABDCXUCASA-N	699.372	11.445	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCC(C)(C)N(C(=O)c5nn(-c6ccc(Cl)cc6F)c6c5CCC6)C4)nn3)c2)n1	2325832557	KYRXCKACOGJPEZ-DEOSSOPVSA-N	670.193	6.543	10	50	KKCA	
COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2c3ccccc3Sc3ccccc32)C1=O	1192861	CZLDMFBPAUZPQW-XQNSMLJCSA-N	504.658	6.116	10	50	KKCA	biogenic
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1C	101129996	XYZGCEPECDYNNX-NMWDDECMSA-N	553.731	5.025	10	50	KKCA	
O=C(c1ccccc1Cl)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227246417	WOKIQPUVJPPJIL-AWCRTANDSA-N	551.976	6.935	10	50	KKCA	
O=C(C(=O)c1ccc(C(=O)c2ccc(C(=O)C(=O)c3ccc(Sc4ccccc4)cc3)cc2)cc1)c1ccc(Sc2ccccc2)cc1	4017884	MOEPKEQEJJSOEF-UHFFFAOYSA-N	662.788	9.351	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1Cc1ccccc1	100837989	POXFQSCBDZKMQS-FSGOGVSDSA-N	594.161	8.173	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	230199963	OLXBSLOUUUJITP-ZGIBFIJWSA-N	547.632	6.082	10	50	KKCA	
CCC(=C/c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)O)/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O	4551952	NLQPALXDJNWIJU-UHFFFAOYSA-O	641.835	5.009	10	50	KKCA	
Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C	101148188	RIAIKFUBJYQDBD-CRXYYGHGSA-N	538.846	6.967	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CCCCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1	150653013	VDCUOTHDKYJQTP-HKBQPEDESA-N	672.823	5.193	10	50	KKCA	biogenic
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOCC)C2=O)cc1C	100871491	JOJDLINJXMCXQM-XHPQRKPJSA-N	535.735	6.654	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	100872949	XBARWIPNNBEBGX-OQTLSSFXSA-N	534.062	5.658	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br	150391203	ZMZQRZGEVSWSRR-BHGWPJFGSA-N	696.870	7.914	10	50	KKCA	
CCCCc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(CCCC)cc3)c3c2C(=O)c2c(NC(=O)c4ccc(CCCC)cc4)cc(C)c(OC(=O)c4ccc(CCCC)cc4)c2C3=O)cc1	150417130	WTKQLGCLQIRHHE-UHFFFAOYSA-N	925.135	13.084	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	229894453	AZYXZOSKOGOHBO-QKDODKLFSA-N	550.408	6.358	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c2cc(Br)ccc21	100893017	DXZDTXJJHCZWSA-VHXPQNKSSA-N	589.577	6.207	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)c(C)c1	100893178	LMYUGLZYFSGDKU-ZIADKAODSA-N	607.798	6.456	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229941251	VHRXMBHKXFUVFM-UPRLRBBYSA-N	600.509	6.515	10	50	KKCA	
CCCCCC1CCC(c2ccc(C(=O)Nc3ccc(Cl)c4c3C(=O)c3ccccc3C4=O)cc2)CC1	9183430	WWPBQQLXDZYHKM-UHFFFAOYSA-N	514.065	8.222	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1C	16700759	XZZCCTQTVZEJGR-UQQQWYQISA-N	503.693	6.780	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1	26687458	XVQGCWUHUCBAFR-BWAHOGKJSA-N	502.640	5.267	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1	33352458	FGDUZAQGHCUVHM-LFVJCYFKSA-N	501.633	6.323	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229890197	NVUZOETXXCYRCX-QAXCHELISA-N	555.630	6.329	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Cl)cc(Cl)c4O)Oc4ccc(Br)cc4[C@H]3C2)cc1OC	248147246	XXBJCPKIUIVABD-DVECYGJZSA-N	550.236	6.721	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	16730470	LOKSTAZYHKVJOJ-KQWNVCNZSA-N	512.100	6.983	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1OC	100871007	UVSBUZLPVVIPHM-FDRCZSESSA-N	527.671	6.519	10	50	KKCA	
COc1cc2nc(-c3ccc(N(C)C)cc3)n(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1OC	8440684	MIPPBEDWOUFFRO-UHFFFAOYSA-N	501.671	7.076	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc6c(c5)OCCO6)C[C@@H]4c4ccccc4O)cc3n2)cc1	8455398	DYZZYJDXSGZNMR-HHHXNRCGSA-N	627.623	7.007	10	50	KKCA	
CCCCOCCOc1c2c(cc3c1ccc1ccc4c(OCCOCCCC)c5c(cc4c13)C(=O)[C@@H]1CC3=C(C[C@@H]1C5=O)CS(=O)(=O)C3)C(=O)[C@H]1CC3=C(C[C@@H]1C2=O)CS(=O)(=O)C3	150662145	KQUKXZZRKPJMMQ-XERMPXOXSA-N	909.088	7.798	10	50	KKCA	
CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O	4551956	NJTMOQMFDBVNOX-UHFFFAOYSA-O	573.807	6.957	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(C)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229949599	NYEVIRDTHGCRLA-QAXCHELISA-N	574.076	7.363	10	50	KKCA	
COc1ccc(C(=O)N2CCc3c(c4ccc(Cl)c(F)c4n3C)C2)cc1S(=O)(=O)Nc1ccc(Br)cc1	2325847608	LYIQRUMYHKWNRV-UHFFFAOYSA-N	606.901	5.741	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1F	2533081	XFZFDZMIONNFEH-QQXSKIMKSA-N	547.652	7.008	10	50	KKCA	
C[C@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)C[C@@H](C)O1	100838914	OCTYGOFTGQPKGB-HGKDCZMISA-N	568.674	6.337	10	50	KKCA	
COc1cc(NC(=O)[C@@H](/N=N/c2ccc(-c3ccc(/N=N/[C@H](C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	150348889	CTCGHGAGCLXAHB-BESOKIOGSA-N	752.055	9.308	10	50	KKCA	in-vitro
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229892085	MQMLLOQHGVVIBT-OJDZSJEKSA-N	576.048	6.674	10	50	KKCA	
O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12	229900572	SHEWXKYLUKDUKX-YCVJPRETSA-N	545.526	5.539	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@@H]2[C@@H]1c1ccc(N2CCOCC2)cc1	8450951	FQUPZPYBZQXDJO-KEABBKRFSA-N	648.730	5.707	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)c(C)c1	12614516	YCQGCZIABHCYQR-UQQQWYQISA-N	503.693	6.780	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)c(C)c1	13618620	SXRSOLVBQKGGTI-KQWNVCNZSA-N	521.664	5.703	10	50	KKCA	
Cc1ccc2nc(NC3CC(C)(C)NC(C)(C)C3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1	97957672	CIIOPNBITQWGJX-XKZIYDEJSA-N	547.750	5.125	10	50	KKCA	
Cc1ccc(-n2c(C)cc(C(=O)CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)c2C)cc1	2679669	ARIKJAIQNHVNOL-UHFFFAOYSA-N	513.688	6.755	10	50	KKCA	
CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c([C@H](c2ccccc2)N2CCN(C)CC2)c1O	100739615	KFNLGKMSQIAJTK-MHZLTWQESA-N	604.629	6.395	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOCC)C2=O)c(C)c1	100840162	IEZQULAXQXDWQI-XHPQRKPJSA-N	535.735	6.654	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101128045	IBLGSDYNDYJJTB-SPXZMIHUSA-N	580.779	6.424	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	150406959	HBPYUPLAFZKIIS-DDBFQISPSA-N	676.633	5.605	10	50	KKCA	
COc1cc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	229915865	DKXOUUMGFBGWDC-ZGIBFIJWSA-N	577.658	6.090	10	50	KKCA	
CCN1C(=O)C(=C/C=C/C2=C(c3ccccc3)/C(=C/C=C/c3c(O)n(CC)c(=S)n(CC)c3=O)CCC2)C(=O)N(CC)C1=S	685944750	UXWUMXURJZWAEL-ZPOAUVDRSA-N	630.836	6.180	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)NC[C@H](c4cccc(OC)c4OC)c4c[nH]c6ccccc46)CCC5)nn3)c2)n1	2325843558	ILQGKHLMNUNBHY-WJOKGBTCSA-N	738.853	6.071	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1[N+](=O)[O-]	2533130	USSCLVQDVXRIQP-MYYYXRDXSA-N	560.632	6.387	10	50	KKCA	
C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	4208821	ABCGFHPGHXSVKI-UHFFFAOYSA-O	678.844	6.622	10	50	KKCA	in-vivo
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O	49670134	UEMVHDDFBLKUGI-XYGWBWBKSA-N	612.154	5.861	10	50	KKCA	
Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1	2083474	UYRYWMLDOJNTMR-UHFFFAOYSA-N	520.989	6.999	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1	16701050	YTFRLKPBNPWQQM-BWAHOGKJSA-N	503.693	6.862	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)ccc1OCCC(C)C	100838588	MYRUFXRRKZOWKR-VYHBLIRPSA-N	544.721	6.352	10	50	KKCA	
O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc(-c2ccccc2)cc1	217416493	ZSHLXESIJVZZBW-BJUSWJRTSA-N	530.580	7.128	10	50	KKCA	
COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@@]4(C(=O)N(c5ccc(C)cc5)N=C4C)[C@@H]3C2)cc1	226813675	UWUPDEOBNQWGSH-YTMVLYRLSA-N	501.030	5.317	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(F)cc1	1200023	WGWHLCIEQCXDFM-RNAHPLFWSA-N	536.942	6.218	10	50	KKCA	
N=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(/N=N/c2ccccc2)cc1	12375823	YBWLTJDZSPDNGV-UZDCTXNGSA-N	508.578	7.876	10	50	KKCA	
CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	94303219	OZFUEQNYOBIXTB-IFTBEPCTSA-N	741.960	7.188	10	50	KKCA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl	150368754	YKXNJWHWLYFTDO-RISWYLRJSA-N	657.961	5.464	10	50	KKCA	
Cc1c(N2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C	150398405	FFZNZFRBCBYJHG-LCUIJRPUSA-N	649.676	5.265	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229887737	JODDAKYJMIDCKZ-IARZGTGTSA-N	552.051	6.726	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1	2332536	BVJWNHLPIKCMNZ-DIBXZPPDSA-N	525.699	6.770	10	50	KKCA	
CCCC(=O)N1c2ccc(OCC)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C	8396972	XPGPHFVGYGLCFE-UHFFFAOYSA-N	521.682	5.087	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Br)ccc2O)cc1	100727472	QMCKHKLFKLWQPV-NZQKXSOJSA-N	520.210	6.712	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	100837143	BQFKAVHFEWMSDC-ZTUOXYGRSA-N	579.744	5.636	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c1	2368077	XUWQSISAQFGVLJ-ITYLOYPMSA-N	517.720	7.170	10	50	KKCA	
O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	100779103	SLYFXBSGBQEELF-MRCUWXFGSA-N	545.480	5.212	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4Cl)c4ccccc43)SC2=S)cc1OC	100872108	RSJGPMBMEUGUMW-QPLCGJKRSA-N	594.114	5.157	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	101033254	INKCOVZKIYNVGC-NLRVBDNBSA-N	579.707	5.752	10	50	KKCA	
COc1ccccc1NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	626491	MXAYNAQCXCOLSG-MRXNPFEDSA-N	504.222	5.801	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c([N+](=O)[O-])c2)SC1=S	2672563	XIBMPRLLDDIKPO-JCMHNJIXSA-N	508.625	5.848	10	50	KKCA	
Cc1c(C(c2cc(O)c(O)c(Br)c2Br)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	150360209	SHKWUNWKXWYREK-UHFFFAOYSA-N	654.359	5.399	10	50	KKCA	
Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O	229889338	YKFMYLWCZDBBGK-VJGNERBWSA-N	554.484	6.806	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl	16214688	VMHIBTLGCGFFRN-UUYOSTAYSA-N	502.444	6.987	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1ccc(Cl)cc1	100300126	ZOFPGKWOBNFZLT-LFVJCYFKSA-N	592.098	5.771	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229951089	WISHVNOYJJWSCO-JBOQNHBVSA-N	564.012	6.804	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1C	2248637	PORFANUJQRXEPL-XYGWBWBKSA-N	505.709	6.884	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	33695040	FVAQLVZKJWRMEU-XQNSMLJCSA-N	521.664	5.784	10	50	KKCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(I)c1OCc1cccc2ccccc12	150346143	XMQDAFJAXBMILY-UDWIEESQSA-N	689.358	7.170	10	50	KKCA	
Nc1cccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7ccc([N+](=O)[O-])cc7)c(N)c6c5O)cc4)cc3)c(O)c12	257347681	QGAZDTWVODYDLD-UHFFFAOYSA-N	913.885	9.130	10	50	KKCA	
Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	104169258	NICQFJFTWROAPK-JYFHCDHNSA-N	530.238	8.401	10	50	KKCA	
Cc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)C(C)(C)C)[C@@H](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O	227030396	YKFMYLWCZDBBGK-OYUWMTPXSA-N	554.484	6.806	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(cccc4OC(C)=O)C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229946739	FNOTUXMHJCMXSH-WTGSTYHVSA-N	569.613	5.937	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	230201461	JICDNDNSBCFONL-OJDZSJEKSA-N	543.594	6.541	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ccccc4C(=O)N4CCc5nc[nH]c5[C@@H]4c4ccc(F)cc4)nn3)c2)n1	2325830735	PSHICOWMFUXDKF-XIFFEERXSA-N	629.700	5.518	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c1	2370877	HFTPBEBNTDDAEM-IWIPYMOSSA-N	501.633	6.241	10	50	KKCA	
O=C1C[C@@H](c2cccc(OCCc3ccc4c(c3)CCO4)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	217677059	ILOOSMBALVTUAC-QFIPXVFZSA-N	594.572	5.280	10	50	KKCA	biogenic
COc1cccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229893299	QWLRAMATASVKNB-OYUWMTPXSA-N	556.058	6.406	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)C[C@@H]1c1ccccc1O	8455577	UOVRNJHVCMOCKC-XMMPIXPASA-N	504.512	5.961	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1OC	100871006	UVSBUZLPVVIPHM-VPBNWZFVSA-N	527.671	6.519	10	50	KKCA	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(Br)c3)C(=O)NC2=S)cc1	150343432	PBORYLQEQCIVON-VXLYETTFSA-N	646.313	5.329	10	50	KKCA	
COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc(I)c1OCc1ccc(Cl)cc1	150346180	FCTFOMBHGFPCSY-VVNJJRPXSA-N	627.891	6.836	10	50	KKCA	
Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12	606301480	FNEHSJQRIWHZKS-UHFFFAOYSA-N	611.806	5.828	10	50	KKCA	
CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1cccc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)c1	1857524826	UCZQPPYTYICFHG-UHFFFAOYSA-N	545.430	6.430	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1C	1857799224	RQLRMHWSYKFISX-QAXCHELISA-N	626.823	6.022	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	2916022	RTFVJSBNXZGHHQ-ZGOFBEGVSA-N	546.092	5.168	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229903378	FADNXZFPFKRRCL-YPKYBTACSA-N	560.049	7.055	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229996978	DORQSEXDDJNFRM-UPRLRBBYSA-N	547.632	6.082	10	50	KKCA	
O=S(=O)(Nc1c(Cl)c(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1Cl)c1ccc(Cl)cc1	3124429	YOSMENCTTZESRF-UHFFFAOYSA-N	595.140	7.209	10	50	KKCA	
Cc1ccc(C)c(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c1	6269485	OGKCHCMZLPBWIP-OAQYLSRUSA-N	523.529	5.130	10	50	KKCA	
CN(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1	25578518	MBBQXROXFPTUOS-UPVQGACJSA-N	517.254	7.064	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(OC)cc32)S1	100114384	TYRBLGYEXODETF-NKFKGCMQSA-N	565.660	6.833	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1ccc(C)cc1	100299999	KAUYZKDCKQJLCS-KOEQRZSOSA-N	571.680	5.426	10	50	KKCA	
CCOC(=O)c1oc2cccc(OC[C@H](O)CN3CCn4c5c(c6cc(C)ccc64)CCC[C@H]53)c2c1C	823283417	GDNBVOSWDOTJHB-HYBUGGRVSA-N	502.611	5.314	10	50	KKCA	
O=S(=O)(O)c1cc(/N=N/c2c(O)ccc3ccccc23)c2c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(S(=O)(=O)O)cc2c1	4416141	WQWKYALNLSYERE-XVUBHQJVSA-N	708.708	7.128	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3Br)c3ccc(C)cc32)S1	8386251	ORPFQZHXOPMSNU-UHFFFAOYSA-N	604.569	6.273	10	50	KKCA	
CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(F)cc5)cc4)SC3=S)cc2)CC1	205102633	UVNFVYYNRZPREN-HFTWOUSFSA-N	563.720	6.040	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S	16730848	MHJDXJMPHPLCAO-LYEHZDMLSA-N	521.708	5.768	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837976	VOWAAKVMZAQUBY-BRPDVVIDSA-N	588.198	8.553	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3O)C2=O)SC1=S)Nc1ccccc1O	150386928	CMHKBDDNHVABQM-OCEACIFDSA-N	672.876	5.728	10	50	KKCA	
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1	217602062	HHJWNBIIERKBMK-NRFANRHFSA-N	582.561	5.354	10	50	KKCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2916224	UFFKRSJSIRZUHP-WWWKDLBZSA-N	547.680	5.171	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	103596551	PLZBWVLMIFXRAT-VPHSIRQSSA-N	622.574	5.750	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227027954	LHPFYTCUCVSCOV-GSDHBNRESA-N	564.003	7.407	10	50	KKCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2cc(Br)ccc2O)n1	653972	VRRSSQRHDRPWHH-NRFANRHFSA-N	534.370	5.424	10	50	KKCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)c3ccccc32)cc1	100871324	MMLBNOLNQFXSQW-QPLCGJKRSA-N	543.670	5.151	10	50	KKCA	
Nc1cc(N)c(N=Nc2cccc3c(S(=O)(=O)O)cccc23)cc1N=Nc1cc([N+](=O)[O-])ccc1O	256385922	VMKWPUCCYMSOEA-UHFFFAOYSA-N	507.488	5.696	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	2962829	LTYZLSPCAQNXHO-LFVJCYFKSA-N	525.673	5.563	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N(C)C)cc6)CCC[C@H]5[C@H]4c4ccc(N(C)C)cc4)cc3n2)cc1	8450907	BXPVVGBPZFBGKM-JNRMEHKZSA-N	705.829	9.107	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)c(C)c1	100882271	IFYPVXHLZPHYTQ-IZHYLOQSSA-N	531.634	5.199	10	50	KKCA	
O=C(N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	102619334	OAGCQXQUUIRADQ-ZLBRTXFESA-N	551.843	6.423	10	50	KKCA	
COc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3C=CC[C@H]32)cc(Br)c1OCc1ccccc1	229975452	ISEOVNFCPGGJHS-FHAGJXEFSA-N	530.384	7.882	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCC(C)(C)N(C(=O)c5ccc6c(c5)ncn6-c5cc(C)ccc5C)C4)nn3)c2)n1	2325848878	VCCNEGLDVCAENU-LJAQVGFWSA-N	655.807	7.032	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N[C@@]34C[C@H]5CC[C@H](C3)[C@@H](C5)C4)C2=O)SC1=S)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3	251528772	XKLYZHYCBDGEIV-OJCGCDRUSA-N	701.018	5.505	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCOCCOCCOCCN=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C	215800979	POWZASPNLQFLJO-MKQVXYPISA-N	630.915	8.483	10	50	KKCA	
CCC(/C=C1\Sc2ccc(O)cc2N1CC)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551967	ZAYHHIWDDGKIBD-UHFFFAOYSA-O	589.806	6.663	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S	16729693	MQKQKBHONKLUQW-ULJHMMPZSA-N	507.681	6.338	10	50	KKCA	
CN(C)c1ccc(-c2nc3c4cc(I)ccc4c4ccc(I)cc4c3[nH]2)cc1	100427828	ZGOJLLUWFQRVJG-UHFFFAOYSA-N	589.218	6.812	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1	100870814	PTWFPNRIQLZNQI-USHMODERSA-N	539.726	7.428	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	227248715	CJSXBFHBKAQADD-DTXPUJKBSA-N	582.458	7.757	10	50	KKCA	
CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@@H]1c1cc(Br)ccc1O	253471431	RVYIWWABGMVWDT-HHHXNRCGSA-N	500.392	6.529	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(-c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)cc2)cc1	95101003	MPTZYMIJXLJHHT-ATXIYDNESA-N	684.712	7.560	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838487	YYQQMCDGLXVENR-XYLWXZHPSA-N	591.733	8.220	10	50	KKCA	
O=C(O)CCCCCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)[C@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150370118	HXSDFCKKOUCOIZ-AOJIRPEUSA-N	912.212	10.154	10	50	KKCA	
O=C(NN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S)c1ccccc1Cl	101129427	ODOBRVAYOUSVBC-HYARGMPZSA-N	551.480	6.392	10	50	KKCA	
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1	150343366	RMOVEUWZLYXJNN-GIJQJNRQSA-N	618.209	5.294	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229898846	QWBDAAGMRHXNNX-OJDZSJEKSA-N	559.593	6.159	10	50	KKCA	
O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1	257345446	IGXZMQCLUNTWCC-UHFFFAOYSA-N	631.648	7.122	10	50	KKCA	
O=C(NN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S)c1ccccc1Cl	2688148	ULEGJWHRVCUJLX-YZSQISJMSA-N	567.095	6.892	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	100893085	UULHZEWIBRXIOQ-MRCUWXFGSA-N	531.497	5.766	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N[C@@]34C[C@H]5CC[C@H](C3)[C@@H](C5)C4)C2=O)SC1=S)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3	251528756	XKLYZHYCBDGEIV-NEJHIGBYSA-N	701.018	5.505	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1	6924965	HWSFNMLIXJHTLK-NZQKXSOJSA-N	520.210	6.712	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c1	2194775	FXQRACZBPORFCC-XYGWBWBKSA-N	515.660	6.631	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)ccc1OC(C)C	26687551	UUDGURIXTRUVFN-ITYLOYPMSA-N	500.668	6.481	10	50	KKCA	
CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1	95698414	FPOPWTDBGMLRNG-JEFPPREJSA-N	619.722	7.060	10	50	KKCA	
CCCCN1C(=O)/C(=c2/s/c(=C/C=C3\SC(c4ccccc4)=C(c4ccccc4)N3CC)c(=O)n2CCCC)SC1=S	100543464	SHLCZGPYHQQWTI-JHYLQJFESA-N	633.930	6.695	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	229894047	BGTQGMOKLKZHLT-JBOQNHBVSA-N	529.567	6.151	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1C	2300126	HDLLKVFTQGQWMY-UQQQWYQISA-N	503.693	6.780	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3)c3ccc(C)cc32)S1	8443752	OXYRIIRRDFNROV-UHFFFAOYSA-N	525.673	5.510	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1C	25581432	WPFDTSXYUNEZLE-XQNSMLJCSA-N	521.664	5.703	10	50	KKCA	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227237860	PFDFOMFRJAVKCA-NHKHRBQYSA-N	551.976	6.935	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@@H]1c1cccs1	6353979	MOCMJZICXPDKMX-MGSPXPDISA-N	582.545	5.030	10	50	KKCA	
COc1cc(NC(=O)[C@@H](/N=N/c2ccc(-c3ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	150344479	NKXPXRNUMARIMZ-IEGYEUCUSA-N	818.498	9.362	10	50	KKCA	in-vitro
Cc1c(Cc2ccccc2)c(=O)oc2c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(O)c(Cl)cc12	409414080	NICXXONYORAXDD-BAAZAXTHSA-N	545.123	6.446	10	50	KKCA	biogenic
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)N6CCC[C@H]6c6nc(-c7ccccc7)c(C(C)C)o6)c5)CC4)nn3)c2)n1	2325845812	RHNLJCFCLHMBGG-QNGWXLTQSA-N	765.919	8.053	10	50	KKCA	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)N1CCN(C(=O)OC(C)(C)C)Cc2ccc(Br)cc21	2325846499	IHIWFVMAEHWTDN-VAWYXSNFSA-N	620.375	7.106	10	50	KKCA	
CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	33383821	WDIFCBRFMQCBMR-DEDYPNTBSA-N	514.470	5.922	10	50	KKCA	
O=S(=O)(O)c1cc(/N=N/c2ccc(O)c(O)c2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)c(O)c2)cc1S(=O)(=O)O	72099655	VRBLWSNMXXFIDO-YGCIHOFZSA-N	612.598	6.004	10	50	KKCA	in-vitro
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3c(ccc4cccnc34)C=C[C@H]2C12C(=O)c1ccccc1C2=O	230033699	PZCYUVBFWJAFIH-HHMOXRITSA-N	576.652	6.950	10	50	KKCA	
CN1/C(=C/C=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2nc3ccccc3s2)C(C)(C)c2ccccc21	685944199	AAIFKMXQQMWDCQ-UHFFFAOYSA-N	516.734	8.254	10	50	KKCA	
CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F	2325776730	PZHQNZMHTVCOBK-UHFFFAOYSA-N	507.940	5.797	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCCN(Cc5cc(C(=O)N6CCN(c7ccc(Sc8ccc(C)cc8C)cc7)CC6)no5)C4)nn3)c2)n1	2325845336	FCSRUYKXLNTHJP-UMSFTDKQSA-N	784.991	7.376	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1Cc1ccco1	100838910	BCKTULGZHDGCLS-QRQIAZFYSA-N	584.122	7.766	10	50	KKCA	
O=C1c2ccc(N(c3ccccc3)c3ccccc3)cc2C(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc21	100066849	TZENEWLXCXPNFX-UHFFFAOYSA-N	542.638	9.402	10	50	KKCA	in-vitro
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227236006	WBMKCXXNTCHXOJ-DTXPUJKBSA-N	564.468	7.618	10	50	KKCA	
Cc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230199186	JPBKODLTWNNMOK-FRXPANAUSA-N	548.013	7.104	10	50	KKCA	
CCOc1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)ccc1OC(=O)c1ccccc1	409025793	WTZDDTUJHLGYAH-UHFFFAOYSA-N	600.675	6.884	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21	100893025	CKFDLLQXSQIPAP-XGNMISCSSA-N	529.525	6.709	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc([N+](=O)[O-])cc1	150474025	VQQQAEBHUOQRJB-ACHIHNKUSA-N	649.615	6.732	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC(=S)N1CCc1ccccc1	8872265	CGFWVWHYNDRAFW-ULJHMMPZSA-N	512.616	5.891	10	50	KKCA	
COc1ccc(O)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCCN(C)C3)C2)c1	55154832	PLZOHLFAFHBORW-OAQYLSRUSA-N	508.684	5.553	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1C	100771542	FIWOWDAKWAQZLS-ONUIUJJFSA-N	529.687	7.021	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1	100893116	MLHDNGYPFVWVCD-RFBIWTDZSA-N	557.697	5.111	10	50	KKCA	
O=C(O)CCCCCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)[C@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150370123	HXSDFCKKOUCOIZ-BUEUKNGNSA-N	912.212	10.154	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc43)SC2=S)cc1OC	150398375	QCDSFCDKYUAPDW-QPLCGJKRSA-N	627.666	5.522	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229927506	QRUFAXIIHOEYMN-OYUWMTPXSA-N	551.639	5.761	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2C)SC1=S	13618643	IRZBXCGYDDCSNC-OOAXWGSJSA-N	533.763	7.808	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	100893190	JCSIYBVQNNXVST-GBWQBGJGSA-N	535.488	6.329	10	50	KKCA	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248241058	BOYLKBBYEPNYBG-QCENPCRXSA-N	592.618	5.551	10	50	KKCA	
Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(O)c(O)c2)c1	2220737	VDXQGNUWBUFDMK-LJAQVGFWSA-N	526.600	6.696	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227244635	HFTXTZBLQVGJSF-CHQNGUEUSA-N	557.577	6.067	10	50	KKCA	
O=S(=O)(O)C1=CC(N=Nc2c(O)ccc3ccccc23)=C(O)[C@H](N=Nc2c(O)ccc3ccccc23)C1	257347529	KKEBIVWATSSYDF-OAQYLSRUSA-N	516.535	6.585	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	2966274	HHNAKSHDNWDFSI-KGENOOAVSA-N	532.064	5.831	10	50	KKCA	
CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O	4551969	LJJASSFOPDYCPC-UHFFFAOYSA-O	681.903	7.298	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229937515	NOYFWFXFCAVOKN-OJDZSJEKSA-N	559.593	6.159	10	50	KKCA	
CCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc2c1CCCCCCCCCCC2	8455485	CTANUYONGFORHF-FCHUYYIVSA-N	503.705	6.920	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1C	101128954	GSCLDFIRJQYUID-MTDXEUNCSA-N	571.724	6.317	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229908074	YBJZIGQMHHUFBO-YPKYBTACSA-N	559.593	6.159	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	2049178272	ARCFYUDCVYJQRN-RNRBJWDXSA-N	857.064	10.057	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@@H]2[C@H]1c1ccc(N2CCOCC2)cc1	8450950	FQUPZPYBZQXDJO-QDKGSAFFSA-N	648.730	5.707	10	50	KKCA	
COc1ccccc1OCCOc1c(I)cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OC	150353604	LVBSFEAONACBKP-JLPGSUDCSA-N	633.529	6.168	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c3ccccc32)cc1	1251312	WZAVQRPSWKPEDF-XDQFEMHDSA-N	513.644	5.313	10	50	KKCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1	22033900	SZJSYSBYTDABRP-VCHYOVAHSA-N	515.378	5.140	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S	100872030	VLONRHSKIMQRJN-ZELGORGJSA-N	535.735	6.077	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(ccc5cccnc45)C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229979986	TZUZXEGHFRCAHN-HHMOXRITSA-N	592.651	6.568	10	50	KKCA	
COc1cc(N=Nc2c(C)cc(C)cc2S(=O)(=O)O)c(C)cc1N=Nc1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O	257345510	XRCOXKGRXOPBFA-UHFFFAOYSA-N	675.745	8.547	10	50	KKCA	
CCCCn1c(=C/C=C(/C=C/c2n(CC)c3cc(C(=O)OCC)ccc3[n+]2CC)c2nc3ccccc3s2)c2cccc3cccc1c32	685944304	JFQPRANAUYWXBE-UHFFFAOYSA-N	653.872	8.959	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	101076142	NPUGASPDXRYGGI-OYUWMTPXSA-N	533.967	5.702	10	50	KKCA	
CCOc1ccc([C@@H](c2cnn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1OCC	1776111143	ATSBWKGLZZUKNT-NDEPHWFRSA-N	510.594	5.755	10	50	KKCA	
COc1ccc2c(c1)c(C(=O)N1CC[C@@](Cn3cc(-c4cc(N(C)c5ccnc(OC)n5)ccc4C)nn3)(C(F)(F)F)C1)c(C)n2Cc1ccccc1	2325845966	VMZFMEJDTUAEBU-KXQOOQHDSA-N	724.788	7.235	10	50	KKCA	
CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	3830974	VHVPQPYKVGDNFY-ARROIKNCSA-N	705.647	5.577	10	50	KKCA	aggregator,biogenic,investigational
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)cc1Br	101129743	QUZXSPZZKVMWFE-PPRFWAEMSA-N	556.507	5.691	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227241152	LAPYRLLXPSDQEA-YPKYBTACSA-N	559.593	6.159	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229893437	PGLFHICTDWKIDL-OYUWMTPXSA-N	600.509	6.515	10	50	KKCA	
COc1ccc(-n2c(C)cc(C(=O)CSc3nc4sc5c(c4c(=O)n3-c3ccccc3)CCCC5)c2C)cc1	3267702	ZBOSJFVMCBGWAF-UHFFFAOYSA-N	555.725	6.717	10	50	KKCA	
CC(C)CC(=O)N[C@H](Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl	100083362	ZKLXPBRMHZFPHR-OOIVEFLKSA-N	557.952	6.325	10	50	KKCA	
O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1	100840183	AZKMDETVJSBYDH-BGDIREAQSA-N	628.773	8.182	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OCc1ccccc1	101129555	LAAZPYREBJIPMD-KOEQRZSOSA-N	543.670	5.478	10	50	KKCA	
COc1ccc(C2=NN3[C@H](c4cc(Cl)cc(Cl)c4O)Oc4ccc(Br)cc4[C@H]3C2)cc1	248186452	HWSFNMLIXJHTLK-OFNKIYASSA-N	520.210	6.712	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc6c(c5)OCCO6)C[C@H]4c4ccccc4O)cc3n2)cc1	8455397	DYZZYJDXSGZNMR-MHZLTWQESA-N	627.623	7.007	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S	16730854	CQUBIAWBUXYIPA-GYHWCHFESA-N	507.681	5.440	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21	16805543	FDNFTJNQWUYHHY-MSVBSMQLSA-N	515.498	6.319	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2c(N(C)C3CCCCC3)nc3ccccn3c2=O)SC1=S	34902200	CICWXAMPHCXIRT-VJWQYWRGSA-N	504.681	5.426	10	50	KKCA	
CCOc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1	150398196	RMMLSBVLTPKKJA-YWLKLDQCSA-N	646.607	7.907	10	50	KKCA	
CCOC(=O)N1CCc2c(sc(NCc3cccc(OC)c3)c2C(=O)Nc2cc(OC)ccc2OC)C1	1148811	BNOBRXKKHMMQGC-UHFFFAOYSA-N	525.627	5.153	10	50	KKCA	
Cc1ccc(/N=N/c2ccc(C)cc2-n2c(=O)c3cc4c(=O)n(-c5cc(C)ccc5/N=N/c5ccc(C)cc5)c(=O)c4cc3c2=O)cc1	29060121	GGBNUSXRNVKWLT-LMXNTIJMSA-N	632.680	7.955	10	50	KKCA	
O=C1/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)SC(=S)N1Cc1ccc(F)cc1	150385697	YTSRJRAZWZJJKU-NHDPSOOVSA-N	627.782	7.985	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1(O[C@H]2c2cccc3ccccc23)C(=O)c2ccccc2C1=O	169680815	LYLVDEMZOFKAJX-GVAUOCQISA-N	507.929	5.188	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@H](NC(=O)C2CCCC2)C(Cl)(Cl)Cl)c(C)c1	254438698	CSOFNBXBYDLHKF-NRFANRHFSA-N	526.921	7.008	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C(C)C)ccc2C)SC1=S	25581403	GYBCQWBBIWFIKJ-NLRVBDNBSA-N	503.737	7.753	10	50	KKCA	
CC1(C)C(/C=C/C2=C(NCCCN=[N+]=[N-])/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21	150353986	XEWMTEFQJKJRAZ-TXRIKVQFSA-O	778.034	7.901	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229921964	YTNBWOUSBKXNFJ-IARZGTGTSA-N	556.058	6.406	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)NC[C@@H](c4cccc(OC)c4OC)c4c[nH]c6ccccc46)CCC5)nn3)c2)n1	2325843557	ILQGKHLMNUNBHY-HKBQPEDESA-N	738.853	6.071	10	50	KKCA	
O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc(Cl)cc1Cl	1766877	IFZJZBWSJPHFEK-VIZOYTHASA-N	502.242	5.596	10	50	KKCA	
Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(O)c(O)c2)c1	2220735	VDXQGNUWBUFDMK-GDLZYMKVSA-N	526.600	6.696	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100243634	ALBKCHIDOIXOLK-UHFFFAOYSA-N	582.044	5.220	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1	101129474	WKKSIPDOVKNRFX-TURZUDJPSA-N	571.724	6.399	10	50	KKCA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C(=Cc3ccc(N4CCOCCOCCOCCOCCOCC4)cc3)[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@@H]1S(=O)(=O)c1ccccc1	150661659	ZEICYUBIMLUSDL-YQPUQIFPSA-N	790.013	5.644	10	50	KKCA	
Nc1cc(S(=O)(=O)O)cc2cc([S@@](=O)(O)=S)c(/N=N/c3ccc(/N=N\c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c4ccccc34)c(O)c12	150662463	OFCOHANNCAYNDC-BEKOEGANSA-N	833.886	10.423	10	50	KKCA	
O=C(Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	4887164	RGFYLWOAVUGTJI-RRPBDJRISA-N	540.492	6.969	10	50	KKCA	in-vitro
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1Cl	100871751	URXQERYXSOVXDI-NAHYFOQLSA-N	532.090	7.164	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(C)C	29492760	RDCBDYZCUQMJTH-CEUNXORHSA-N	621.788	6.839	10	50	KKCA	
O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc12	101058660	YHJBEIMCBDBGHJ-UHFFFAOYSA-N	602.717	5.923	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	101129532	ZGIWLBUEKJLXGS-DUYBAWCLSA-N	584.605	7.728	10	50	KKCA	
Cc1c(OCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)ccc2c(-c3ccccc3)cc(=O)oc12	150524146	HRGCOWQFCCAQSE-XUGJMRNFSA-N	678.954	11.100	10	50	KKCA	
O=C1N=C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)S/C1=C\c1cccc(Oc2ccccc2)c1	390834830	FZDXVCBAJHFMBU-MOHJPFBDSA-N	540.066	5.109	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	4131801	NPUGASPDXRYGGI-GMQQYTKMSA-N	533.967	5.702	10	50	KKCA	
CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](NC(C)=O)C(Cl)(Cl)Cl)cc3)SC2=S)cc1	100241653	FOIODMJAVWCVDY-VOMPUTFMSA-N	545.897	5.702	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	229897198	XQOBKQAMYHMHKR-DTXPUJKBSA-N	548.013	7.104	10	50	KKCA	
CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2C)cc1C)C(Cl)(Cl)Cl	102103491	TVUAQJUPNJVRGL-WTRUXQSKSA-N	528.937	7.398	10	50	KKCA	
CCN(CC)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)SC2=S)cc1	220957398	OXFGTQFUNAYZBR-HYARGMPZSA-N	513.040	6.550	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	100300059	GJYSUVXJDRJTBZ-LFVJCYFKSA-N	602.650	5.026	10	50	KKCA	
CCn1c(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(C)=O)ccc3N2c2ccccc2)[n+](C)c2cc(Oc3nc4ccccc4s3)ccc21	685944484	QWWQRTKYSJUMCL-UHFFFAOYSA-O	706.870	7.881	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21	16730795	BFVMBGVKJUJUFB-BVGIJJTOSA-N	501.471	5.928	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	25577221	RSTZNEDDIWXIKK-JYFHCDHNSA-N	505.799	7.204	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229950154	DERMLRCNYMCPRN-OJDZSJEKSA-N	594.038	6.813	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1	2532930	QWHANUSWZHPGLS-ONUIUJJFSA-N	529.662	6.869	10	50	KKCA	
CC(C)(C)c1ccc([C@@H]2N(c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H](c3ccc(C(C)(C)C)cc3)C23C(=O)c2ccccc2C3=O)cc1	150480471	HOXKLHYVVVYZIM-UWXQCODUSA-N	671.837	9.510	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229892489	QWFNRALNNYFDQR-NHKHRBQYSA-N	533.986	6.795	10	50	KKCA	
CCOc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(O)ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3)cc2)cc1	257347847	WFDQLHCSKAIOER-UHFFFAOYSA-N	632.676	7.935	10	50	KKCA	
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)n3c(SCc4ccccc4)nc4ccccc43)C2=O)cc1	5358617	FEEXOMVWZNFFMY-JJIBRWJFSA-N	529.712	6.569	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	25577217	RSTZNEDDIWXIKK-OZXSUGGESA-N	505.799	7.204	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1C	29493382	JSOHREOXQZZOBA-OFWBYEQRSA-N	635.815	7.230	10	50	KKCA	
O=C1/C(=C\c2ccc(Cl)cc2)SC(=S)N1CCC(=O)n1c(SCc2ccccc2)nc2ccccc21	5354819	NERFXVSFYVVJHR-XQNSMLJCSA-N	550.130	6.914	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCC	150385314	AMNILFACNMOCGM-RQZCQDPDSA-N	624.747	6.910	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N[C@@H](C)c4ccccc4Oc4ccc(Cl)c(Cl)c4)CCC5)nn3)c2)n1	2325847413	HNCIETSRQXLNEU-QHCPKHFHSA-N	724.653	7.601	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	104169242	RBNNCUPYEPLFCE-JYFHCDHNSA-N	540.244	7.857	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	13619055	FREYWWNBTMNLGD-XYGWBWBKSA-N	521.708	6.120	10	50	KKCA	
CC(=O)N[C@H](Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl	975076	AJHNZCYQUZRGLH-GTENMVSRSA-N	515.871	5.299	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Br)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(F)cc1	1200259	GIXZZMYUHKRZEO-FYBSXPHGSA-N	581.393	6.327	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc(OC)c1OC	1767158	AQGQCGNDIJJAQN-OEAKJJBVSA-N	550.683	5.743	10	50	KKCA	
O=C(N[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1	6446000	SBAHCOASDNKFOS-SHKWJFPUSA-N	526.649	7.403	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1C	27018360	PLSXGEHRUONGMO-WQUKECCVSA-N	516.667	5.716	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	100836757	FFAHUAIGWVNAFU-FCQUAONHSA-N	553.587	5.462	10	50	KKCA	
Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)c1	100893154	URKVDEGLZKJYRK-ZIADKAODSA-N	607.798	6.456	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1Br	101129691	YXEHLNDIPJSZJH-DEDYPNTBSA-N	558.479	5.376	10	50	KKCA	
CC(C)(C)OC(=O)N1C(=O)C2=C(c3cccs3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1cccs1	202160359	JWVNTGQABFZACQ-UHFFFAOYSA-N	500.598	5.487	10	50	KKCA	
Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(N=Nc3ccccc3)cc2)C(Cl)(Cl)Cl)c1	254840312	HPARLGBZJZHQMO-OAQYLSRUSA-N	520.873	6.823	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	16730092	YSPCTUGLHOKYIT-BWAHOGKJSA-N	523.699	7.249	10	50	KKCA	
C[n+]1c(-c2ccccc2)cc(/N=N/c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1	25694655	KGZDGVKDRKQYBA-UHFFFAOYSA-N	518.664	8.419	10	50	KKCA	
CC(=O)[C@H](/N=N/c1cc(Cl)c(-c2cc(Cl)c(/N=N/[C@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)cc2Cl)cc1Cl)C(=O)Nc1ccc(C)cc1C	150348897	GPWXTTPSHZOIKO-UZDMHDHVSA-N	754.502	10.561	10	50	KKCA	in-vitro
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1	33345277	RUHYBONWLMMOCH-LGUFXXKBSA-N	511.672	6.382	10	50	KKCA	
COc1cc(NC(=O)[C@@H](/N=N/c2ccc(-c3ccc(/N=N/[C@H](C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	150344481	NKXPXRNUMARIMZ-UZDMHDHVSA-N	818.498	9.362	10	50	KKCA	in-vitro
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229922610	SECIOMRKCOQFBK-QAXCHELISA-N	574.076	7.363	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1	252428125	QSCWCBJZRXBGRY-SSEXGKCCSA-N	652.600	5.759	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2cc([C@H]3CCC(=O)C3)c(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1	4647593	YDOSWXQZRWUXSD-NRFANRHFSA-N	548.686	5.895	10	50	KKCA	
COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc4scc(-c5ccccc5)c4c(=O)n3-c3ccccc3)c2C)cc1	8432159	DTLXFHKYPPZLKS-UHFFFAOYSA-N	605.741	7.283	10	50	KKCA	
CCCCOC(=O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)OCCCC)C2=O)SC1=S	100501876	SWFDXLFAXRPNJJ-QURGRASLSA-N	602.866	5.726	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)Nc1ccccc1Cl	100872099	JSOPQXFYAXMYTB-VHXPQNKSSA-N	534.062	5.139	10	50	KKCA	
CC1(C)C(/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21	137225544	ZXICIFDEGMIMJY-UHFFFAOYSA-O	601.811	5.637	10	50	KKCA	in-vitro
O=C1c2ccccc2C(=O)C12[C@@H](c1ccc(I)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(I)cc1	150655792	FBHXAVAQDUDYDI-ROJLCIKYSA-N	811.413	8.125	10	50	KKCA	
Cc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230199192	JPBKODLTWNNMOK-JBOQNHBVSA-N	548.013	7.104	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(F)cc3)c3ccc(OC)cc32)S1	8425607	YXYYMARNNAISRK-UHFFFAOYSA-N	559.662	5.349	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229907913	WXCPSTBGKXECPT-YPKYBTACSA-N	594.038	6.813	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@H]3CC[C@@]21C	253505090	HZOFJAVOORGTFE-SPJZUXFFSA-N	699.372	11.445	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)c(C)n1-c1cccc(C(F)(F)F)c1	8431745	IWRFGCGRVCUVDS-UHFFFAOYSA-N	615.702	8.516	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	100785547	NFIMSMVUOKZXCG-HNHDZATFSA-N	542.126	6.113	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	100792368	BERLGSUIXDEKTR-ITYLOYPMSA-N	535.735	6.510	10	50	KKCA	
O=C1/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)SC(=S)N1Cc1ccc(F)cc1	150385591	YGXNEZOQNQPTLW-NHDPSOOVSA-N	638.334	7.239	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	150416140	WTOGVQWWOBEQES-USDTVRPUSA-N	697.051	5.868	10	50	KKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	2668333	JNMMZKRMRGUNJV-DAJTYMAISA-N	560.144	7.771	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1[N+](=O)[O-]	101129433	KOXKHJRBGYPXGL-BUVRLJJBSA-N	606.085	6.046	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCc1cccc2ccccc12	2964004	JXJKJGNZMJCCIP-FYJGNVAPSA-N	514.466	6.411	10	50	KKCA	
CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N\c3ccc(OC)cc3)cc2)c(C(C)(C)CC)c1	150395632	YETRPNXXWMFMAX-OXTXTRGYSA-N	806.191	10.291	10	50	KKCA	
O=C(C(=O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(=O)C(=O)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1	150460878	RDVAPOTVQXURTL-UHFFFAOYSA-N	666.707	8.235	10	50	KKCA	
Cc1cc(NC(=O)Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1	169730994	XFUDRSZJCBDNPN-QYGUTFKISA-N	868.906	8.071	10	50	KKCA	in-vitro
C[C@@H](CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257355801	CSQDQIWORLMLBP-JJJRMZPFSA-N	580.901	9.216	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(CCCNC(=O)c4cc(C(=O)N(C)Cc5c(OCc6ccccc6)ccc6ccccc56)ccn4)nn3)c2)n1	2325830127	AAOHIACZVPQHOR-UHFFFAOYSA-N	761.887	7.040	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc(I)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(I)cc1	97999818	FBHXAVAQDUDYDI-ACHIHNKUSA-N	811.413	8.125	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c1	100840282	UFIYEZCGCJGTTB-ANYBSYGZSA-N	553.753	7.471	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1cccc(OC)c1	8431792	FIOYVYMEHDETAU-UHFFFAOYSA-N	585.725	5.609	10	50	KKCA	
C[C@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)C1	100839855	MWAOCMKGPYMGNU-KFWCYXQISA-N	552.675	6.960	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)ccc1OCC(C)C	100872060	ABBFWCNUWDTHET-VAMRJTSQSA-N	633.880	8.679	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1C	100872475	WLQPDFDMPDOQLZ-VAMRJTSQSA-N	577.754	6.425	10	50	KKCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	1782335	GIPOJLVSFUGXKM-MRCUWXFGSA-N	500.045	5.087	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1	2307236	GNSXNJZZUCKMAJ-LKBLTEDOSA-N	502.640	5.406	10	50	KKCA	
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(OC3CSC3)c1)N2	6229271	YCUQMZCGZGWQBP-MIHVYDCKSA-N	518.704	6.425	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2cc(Br)ccc21	100893039	HLJGKYUOZTXIFW-MRCUWXFGSA-N	533.488	6.287	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229943124	VBXPNNKFEVZBLA-DSPMFFIESA-N	599.639	5.945	10	50	KKCA	
CCCC[C@H](CC)Cc1sc(C[C@H](CC)CCCC)c2c1C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O	1501018221	HETICFAGRUKZDA-BGYRXZFFSA-N	766.752	13.085	10	50	KKCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	1835285	CTJDSXADHQUZDN-MRCUWXFGSA-N	500.045	5.087	10	50	KKCA	
CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3)c3c2C(=O)c2c(O)ccc(O)c2C3=O)cc1	4044213	KTEFLEFPDDQMCB-UHFFFAOYSA-N	534.656	8.046	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)C2=C(c3cccs3)N(C[C@@H](CC)CCCC)C(=O)C2=C1c1cccs1	95093182	BTJNHAWTSFHBBN-VXKWHMMOSA-N	524.796	8.049	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229921416	SVXFRJIUMYZNLH-YPKYBTACSA-N	578.039	7.194	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc(-c6ccccc6)cc5)C[C@@H]4c4ccccc4O)cc3n2)cc1	8455164	AXEVGRNCLQQKES-MGBGTMOVSA-N	645.685	8.903	10	50	KKCA	
O=C(NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=C\c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	100325981	JFHMIDKRSBQLQD-IUXPMGMMSA-N	550.185	6.382	10	50	KKCA	
CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	101129952	RJEQZICNUTWNRB-XQNSMLJCSA-N	556.551	7.092	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	229895825	PBHOMDAKEJTNMY-CHQNGUEUSA-N	544.050	7.273	10	50	KKCA	
COc1c(Cl)cc(C(=O)N2CCN(c3ccc(-n4c(C)ccc4C)cc3[N+](=O)[O-])CC2)cc1Cl	8781019	XFNXNHMDOFCFMW-UHFFFAOYSA-N	503.386	5.280	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc(I)c1OCc1cccc2ccccc12	150390418	VFIVPQMBZJGFFE-WPWMEQJKSA-N	653.563	7.837	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)cc1	169618115	IULWGHVQPFFMLC-SMIHKQSGSA-N	533.502	5.524	10	50	KKCA	
CCN1C(=O)/C(=C\C=C2\N(CC)c3cc(-c4nc(-c5nc6ccccc6s5)cs4)ccc3N2c2ccccc2)SC1=S	685944665	ZKFVQKCKDSAJCO-YOJITOONSA-N	623.854	8.670	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl	647250	ZHLMLDWNAFNFSN-PCCBWWKXSA-N	526.759	5.342	10	50	KKCA	
O=C(NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	1882553	VBWDLZBXJCOFMX-UHFFFAOYSA-N	591.751	5.196	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2\C(=O)N(C[C@@H](CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	150386789	HUEXOUHCCSVYLP-DOQBJRPHSA-N	644.492	9.248	10	50	KKCA	
CN1C(=CC=CC2=[N+](C)c3ccc([C@@H]4C=Cc5ccccc5N4C(=O)c4ccccc4)cc3C2(C)C)C(C)(C)c2cc([C@H]3C=Cc4ccccc4N3C(=O)c3ccccc3)ccc21	1875390499	BYHFPENDIFHNRY-SPISDFNZSA-N	824.061	12.390	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)SC2=S)cc1OC	101129680	UXIGGSIFCRJZPV-YZSQISJMSA-N	606.567	6.763	10	50	KKCA	
CCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1	584905574	VUIVGOOWLHGDPZ-UHFFFAOYSA-N	582.700	5.370	10	50	KKCA	in-vitro
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)SC1=S	8742784	YUUUMJBWKRDCJO-PLRJNAJWSA-N	505.709	7.110	10	50	KKCA	
CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Br)cc(I)c1OCc1ccccc1Cl	150388474	LMEYNGWPBRPNQE-JAIQZWGSSA-N	686.569	7.855	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	1467613	LKWRTGDSTZBCPN-IBNIFWCESA-N	505.665	5.707	10	50	KKCA	
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c3ccccc32)c1	1835953	INXNYPMQQXUJKN-AXUOHLPSSA-N	513.644	5.313	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)SC2=S)cc1OC	100308625	KDULLCKDYBWJPD-PCLIKHOPSA-N	570.088	6.029	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)SC2=S)cc1	100893046	NDAZRCLKSMVMIU-VHXPQNKSSA-N	565.514	5.819	10	50	KKCA	
Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3cccc(F)c3)C23C(=O)c2ccccc2C3=O)cc1	1013786	COMYVAZBWAPFIE-MXBOTTGLSA-N	516.524	5.873	10	50	KKCA	
O=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4ccccc34)c(S(=O)(=O)O)c2)cc1	4534268	BYABGQJPCPYPSZ-QSZPNPOGSA-N	512.525	5.870	10	50	KKCA	in-vitro
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(Cl)c3)c3cc(OC)ccc32)S1	8424425	XJBXYNBQVBSNOH-UHFFFAOYSA-N	576.117	5.864	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	100615160	YHSOOHMVHBNLOY-LGVXEURYSA-N	520.588	5.785	10	50	KKCA	
O=C1/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1	150385008	FIYFMIWTBHZMON-UFWORHAWSA-N	728.284	9.356	10	50	KKCA	
COc1cccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)c1OCc1ccc(Cl)cc1Cl	150386904	XVQLRUFLSGTXAL-ZVBGSRNCSA-N	615.785	8.403	10	50	KKCA	
Cc1c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl	220961655	DPPKHQGGRCARAU-LPYMAVHISA-N	538.818	6.625	10	50	KKCA	
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	2304876	ANXQTQHMVARMKP-UQQQWYQISA-N	505.709	6.884	10	50	KKCA	
O=[N+]([O-])c1cc(Br)cc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1O	36033886	UXTIGHMSUYKIQI-VWLOTQADSA-N	503.352	6.496	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C(=O)[C@H]23)cc1	100414470	ZIVSOIYCCBEZCJ-KCHLEUMXSA-N	563.993	6.136	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)cc1	100870817	GCZOQDRMNRGYOM-IMRQLAEWSA-N	560.144	7.773	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(-c5ccccc5)cc4)C(=O)[C@@H]32)cc1	101136815	ZJXSZRZUIHMEJF-IARZGTGTSA-N	513.549	5.357	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1sc2cc(Cl)ccc2c1Cl	150565368	MJLMHPITYPXZMG-ZVHZXABRSA-N	682.632	7.640	10	50	KKCA	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248323340	XSYZUDYDFMATCI-IZEXYCQBSA-N	603.517	5.295	10	50	KKCA	
O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1	2325776624	CWCNOASTJYPMHN-UHFFFAOYSA-N	553.412	6.156	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccccc3Cl)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	2779463	SZFSUOBEENVDII-LPYMAVHISA-N	541.006	6.272	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1cccc(C)c1	100299865	ZLXDASMNJCDVIC-KOEQRZSOSA-N	571.680	5.426	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1	100839994	XKTMFRFKQNPJMC-SNCSUOKWSA-N	619.190	8.950	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1C	101130010	FWQFUUDIUDRFBM-JJKYIXSRSA-N	619.853	8.433	10	50	KKCA	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	111440669	XKISLGIZBXJDDO-GAKIBJFNSA-N	519.881	7.583	10	50	KKCA	
C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	150346688	KRABHNCWHQDOBL-IVQJCJPDSA-N	650.273	8.126	10	50	KKCA	
NCCCNc1ccc2c3c(nn2CCN(CCO)Cc2ccccc2)-c2c(OCc4ccccc4)ccc(OCc4ccccc4)c2C(=O)c13	150664258	RRBNQSVDKBWIHM-UHFFFAOYSA-N	681.837	6.661	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C)c1	100501345	HGADEBALAIOLJC-FXLXZQHNSA-N	548.927	7.060	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229890185	NVUZOETXXCYRCX-DCMFLLSESA-N	555.630	6.329	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229892340	BCEAGWKEALXRHU-AWCRTANDSA-N	533.986	6.795	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229893920	DVVAXMDLUKAOAV-AWCRTANDSA-N	533.986	6.795	10	50	KKCA	
O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837896	KAWMIWRENQBHSL-OYKKKHCWSA-N	562.072	6.058	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)Cc3ccccc3)c3c(OC)cccc32)S1	8431758	RABVFYRBFYKHHT-UHFFFAOYSA-N	555.699	5.139	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1ccccc1C	100299580	HALHYJGCYCEZKO-KOEQRZSOSA-N	571.680	5.426	10	50	KKCA	
CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3cccc4ccccc34)C2=O)cc1	3880295	SZUJKUKJNUXFLT-MEFGMAGPSA-N	505.643	6.434	10	50	KKCA	
CCN1C(=O)C(=C/C=C\C=C\C=C2N(c3ccccc3)c3ccccc3N2c2ccccc2)C(=O)N(CC)C1=S	1775984655	YBLXZCTUTJMOII-FUJGBLOQSA-N	546.696	6.852	10	50	KKCA	
COC(=O)c1c(C)sc(C(c2cccc(Cl)c2Cl)c2sc(C)c(C(=O)OC)c2O)c1O	12372140	UKPWJRYHJKVCSP-UHFFFAOYSA-N	501.409	5.898	10	50	KKCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	35239611	PVKYMGWWMVQQFZ-RCCKNPSSSA-N	512.498	6.693	10	50	KKCA	
CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cc(I)cc(I)c1O	150347399	HVMKEYUPSKZCHN-DHDCSXOGSA-N	617.181	5.342	10	50	KKCA	
COc1cc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)ccc1-n1nc(C)cc1C	888090658	MUMFDMDDNDQUGH-YTTGMZPUSA-N	560.658	5.238	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1	2287960	QBVDCEQGBWUZNQ-GGMSWHNTSA-N	525.699	7.291	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229947458	CCNFRGPBMDDGDG-FRXPANAUSA-N	589.619	6.168	10	50	KKCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(I)c1OCC	2918726	HIMQXFGQEHYMSY-NTUHNPAUSA-N	591.254	5.227	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	100840421	LHEINPQMRVDVTE-OSYJHYBZSA-N	605.738	5.646	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2cc(Br)ccc21	100872624	HRBCCDYDMOTRKH-VHXPQNKSSA-N	595.625	7.153	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1	16701001	SZJXGDMCNHHYLD-OOAXWGSJSA-N	531.747	7.642	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3cccc(Cl)c3)C2=O)SC1=S)Nc1cccc(Cl)c1	33353399	BOMHGJABWQJFDH-QURGRASLSA-N	653.660	6.063	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)cc1	100756085	BWTWDAIKKYFIGN-XWHYSSBWSA-N	547.790	8.136	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@@H]3CCN2C[C@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	150348303	ARCFYUDCVYJQRN-KGHNJIHGSA-N	857.064	10.057	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N(C)C)cc6)CCC[C@@H]5[C@H]4c4ccc(N(C)C)cc4)cc3n2)cc1	8450909	BXPVVGBPZFBGKM-MZVNNXNUSA-N	705.829	9.107	10	50	KKCA	
O=C(CCc1ccccc1)N[C@@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	254294052	SEJFJRNDJNHHKM-QFIPXVFZSA-N	534.900	6.834	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCc2c(c3ccc(Cl)c(F)c3n2C)C1	2325848827	SRCSBIINLQMOEF-UHFFFAOYSA-N	622.122	5.076	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2Cl)cc1	1234500	MWGJJCBHFSROLD-UHFFFAOYSA-N	519.859	5.865	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21	16730793	BFVMBGVKJUJUFB-SXZOAGKDSA-N	501.471	5.928	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227067452	MAPGUNAOUAABID-GSDHBNRESA-N	574.902	7.151	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C3=C(N4CCOCC4)/C(=C/c4ccccc4)CC3)c2)cc1	6166128	IOMAJOLHFNNNII-FCDQGJHFSA-N	502.636	5.422	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	97962744	FMYXBFOKBZTMBT-RQZHXJHFSA-N	597.734	5.978	10	50	KKCA	
CC1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)S2)CC1	100838902	QHNPAWUDLZRQDP-CEUNXORHSA-N	569.130	7.474	10	50	KKCA	
CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CC(C)(C)[C@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1	2325836749	UHSRAABASBYWGD-RUZDIDTESA-N	626.550	5.226	10	50	KKCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	16730735	XXHCLLFZJUNMLV-MRCUWXFGSA-N	500.045	5.087	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S	16805376	QVCFOVCSIKGCQD-HBAFHOPNSA-N	507.700	7.404	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	101129667	SYZGSSNLGVCJGG-ZXVVBBHZSA-N	593.734	6.142	10	50	KKCA	
COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(N(C)C)cc2)N2N=CNC2=N3)cc1OC	638140	NRPQAMCDEXJYMR-SVBPBHIXSA-N	516.001	5.227	10	50	KKCA	
COc1cc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)c(Br)cc1OC(C)=O	6196794	GOGFVVHDZWOFKL-JOCHJYFZSA-N	528.790	5.887	10	50	KKCA	
O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1	82196863	OZMARZSNLQTLII-UHFFFAOYSA-N	667.677	7.486	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	230201501	WJOSOHSIRFIVRB-ZGIBFIJWSA-N	531.633	6.463	10	50	KKCA	
CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	39944182	KCAQYHUNBVXJSK-IPCAQAEESA-N	518.708	5.153	10	50	KKCA	
O=C(N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1	100734505	WNHQZDKEYLQIEB-SOCFHSTRSA-N	541.291	7.168	10	50	KKCA	
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)[C@H](O)[C@@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)O	257347415	HHWVPWRGKWZSML-MXBOTTGLSA-N	721.799	5.266	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(C)=O)c3ccc(OC)cc32)S1	1827566	AEKMSIVLMTVKEH-QQTULTPQSA-N	511.690	6.291	10	50	KKCA	
C[C@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)C[C@H](C)O1	100838918	OCTYGOFTGQPKGB-GORZKMDOSA-N	568.674	6.337	10	50	KKCA	
COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3/SC(=S)N(Cc4ccc(C)cc4)C3=O)CC2)cc1	101128571	IPCLWRBFKHAOKE-ZXVVBBHZSA-N	597.766	5.048	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(I)cc3)SC2=S)cc1OC	150542218	FLEUMCWKWMKUCP-YZSQISJMSA-N	653.567	6.605	10	50	KKCA	
O=C(NN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S)c1ccccc1Cl	2688161	RRGQBSWXJQUKSD-HYARGMPZSA-N	595.931	6.501	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	4508982	JNPJRAURJZEHDO-KGENOOAVSA-N	552.475	5.913	10	50	KKCA	
COC(=O)C[C@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253401410	FPDYZLVMJBIEPO-HSZRJFAPSA-N	601.681	5.241	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4C[C@H]5CC[C@@]4(NC(=O)c4cccc(NC(=O)c6ccc7nc[nH]c7c6)c4)C5)nn3)c2)n1	2325847771	QKWWFHZAYYNKOF-YJUFJMSBSA-N	668.762	5.862	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccccc4O)cc3n2)cc1	8455067	OEEDBRYRPMRZRF-HHHXNRCGSA-N	569.587	7.236	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S	16805374	QVCFOVCSIKGCQD-WYRWUVFZSA-N	507.700	7.404	10	50	KKCA	
COc1ccc(O)c(CN2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)c1	101773701	ZELRNGFBFQDGSO-QFIPXVFZSA-N	564.988	6.087	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227070266	BKHGNHVFYZYKDP-DTXPUJKBSA-N	598.457	7.457	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229976755	IXHAEEBZNSFMDO-UPRLRBBYSA-N	540.059	6.787	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1	13644276	GKLZLEJUWXAYIC-ONUIUJJFSA-N	517.720	7.108	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S	8772186	LRKHITZLGVHXKU-IVKFTBJLSA-N	533.763	7.744	10	50	KKCA	
O=C(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2cccc3nsnc23)cc1Cl	33353747	FOYJNJWQRAITRE-UHFFFAOYSA-N	617.923	6.936	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1C(F)(F)F)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O	101482100	PAEZAUXQWQKQKJ-HBMCJLEFSA-N	525.866	5.054	10	50	KKCA	
CC[Sn](CC)(CC)OC(=O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O	225595939	GTJJESVSJIXTKI-MKMLRUMESA-M	603.289	6.165	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229896201	QDIGPKQZQDMXSY-KCHLEUMXSA-N	500.529	5.537	10	50	KKCA	
Cc1cc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1Cl	100476227	GDXJUTXJDULEIE-FSSWDIPSSA-N	550.792	5.106	10	50	KKCA	
CCOC(=O)c1oc2c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCO2	238882044	BZJICKCLYNNFRN-PPGPUPIYSA-N	561.675	6.077	10	50	KKCA	
CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1	254520502	GKFRFXGNFWGAEB-PGUFJCEWSA-N	806.191	10.291	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@H]4CCOC5(CCN(C(=O)C(C)(C)c6csc(-c7c(F)cccc7Cl)n6)CC5)C4)nn3)c2)n1	2325846519	IUXFGDMJPWPKOI-VWLOTQADSA-N	731.298	7.427	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1	2390629	URKOPHAVGVPHRW-QRQIAZFYSA-N	569.708	6.848	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(F)cc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229887519	WYJSMSJYDNKOML-OJDZSJEKSA-N	578.039	7.194	10	50	KKCA	
CCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21	16731345	MFTZPHJABQXDLT-VXPUYCOJSA-N	501.471	5.410	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1I	100299780	CQBYKVNRZRRILZ-STZFKDTASA-N	573.433	5.925	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	150368646	JRDNZZIMIIRJIC-MIUGUJGPSA-N	697.595	5.136	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=O)SC1=S)Nc1ccccc1C(=O)O	150405484	AHAPMEIMCAOHFB-OCEACIFDSA-N	728.896	5.713	10	50	KKCA	
CCOC(=O)c1ccc2c(c1)N(CC)/C(=C/C=C/c1n(-c3ccccc3)c3ccc(C(=O)OCC)cc3[n+]1CC)N2c1ccccc1	685944404	HZOHCNBGAHQBBQ-UHFFFAOYSA-N	627.765	7.824	10	50	KKCA	
CCCCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C	8435537	SMNMYVMULSPODN-UHFFFAOYSA-N	505.683	5.468	10	50	KKCA	
O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3cccc(Cl)c3)cc1C2=O)c1cccc(Cl)c1	43190982	WTULGNOJNWYWRN-UHFFFAOYSA-N	515.352	6.273	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450912	DOJXWPPCCDQACA-ZTJHJZSNSA-N	687.045	6.412	10	50	KKCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c3ccccc32)cc1	100871317	DBKHUCPKVUKSIB-IZHYLOQSSA-N	564.088	5.496	10	50	KKCA	
CCOC(=O)[C@@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)C1	100840432	DARTZLKXTALGJD-RQZLTBTFSA-N	610.711	6.503	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)cc1[N+](=O)[O-]	100871526	OTAODRFRYNXKES-IMRQLAEWSA-N	586.695	6.299	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	100872091	LDFILEDHNXYXBC-HNHDZATFSA-N	542.126	6.113	10	50	KKCA	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1	150367093	MQSXPJKIWXQOAQ-TURZUDJPSA-N	638.974	8.059	10	50	KKCA	
O=C1c2ccccc2C(=O)C1[C@@H](Cc1ccccc1)C(=O)NCCCCCCCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	150413141	CSICUJQBSUKDFJ-VSJLXWSYSA-N	683.805	5.631	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3nc4ccccc4s3)c3ccc(OC)cc32)S1	150474291	WKJGWKHPTYEVOP-UHFFFAOYSA-N	628.775	5.585	10	50	KKCA	
COc1ccc(CCOc2cccc([C@@H](CC(=O)N3CCOCC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)c2)cc1	217841507	KVFFOQRZZFJXMH-MUUNZHRXSA-N	637.685	5.588	10	50	KKCA	biogenic
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	227234186	JIHZXFZUKLWBIK-JBOQNHBVSA-N	590.473	6.774	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1	229898137	UAJVMCLXWSULPS-VXNXHJTFSA-N	544.401	5.268	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CCC(C)CC3)nc12	33910866	BBRMLROMAJWAQT-NDWLXSOOSA-N	504.681	5.202	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc([N+](=O)[O-])cc1	224675905	VQQQAEBHUOQRJB-ZWXJPIIXSA-N	649.615	6.732	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC(=S)N1CCc1ccccc1	33406341	CGFWVWHYNDRAFW-JJIBRWJFSA-N	512.616	5.891	10	50	KKCA	
CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)NC1=S	220958078	XZUICKIMWRGOFG-CXUHLZMHSA-N	514.214	5.007	10	50	KKCA	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229895056	GURZQACCDQCAJM-AWCRTANDSA-N	533.986	6.795	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccc(Cl)cc1	100414224	UFARQHNQMCGYAC-FKBYEOEOSA-N	540.786	5.338	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229922348	ROBGEQOZXICWJR-OJDZSJEKSA-N	576.048	6.674	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	230199459	UFTJURKTMUZHBR-ZGIBFIJWSA-N	547.632	6.082	10	50	KKCA	
CN(C)c1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1N=Nc1ccc([N+](=O)[O-])cc1	254310426	BGUKDUVJUCITPK-UHFFFAOYSA-N	619.313	5.454	10	50	KKCA	
O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12	33353889	CRHQBTXDCMULAB-UHFFFAOYSA-N	655.972	8.650	10	50	KKCA	
CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccccc1NC=C1C(=O)N(c2ccc(C)cc2)N=C1C	1857524924	HMTBNJNBWGIYML-UHFFFAOYSA-N	504.594	5.740	10	50	KKCA	
CCC(=C/c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc(C)cc2N1CCO	1804379	JQXQQRNQYSJQNH-UHFFFAOYSA-O	531.745	5.323	10	50	KKCA	
CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O	4551968	RCSARCBNXVHQQB-UHFFFAOYSA-O	619.832	5.938	10	50	KKCA	
Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc(-c5nc6cc(Oc7ccc(N)cc7)ccc6nc5-c5ccccc5)cc4)nc3c2)cc1	97976893	IDFRHSHMZWCQOG-UHFFFAOYSA-N	700.802	10.990	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)SC2=S)cc1OC	150399585	AMGFUDRGNHXBDP-HWIUFGAZSA-N	651.785	7.719	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229922098	GMCMRZAATVOCBV-QAXCHELISA-N	573.620	6.468	10	50	KKCA	
COC(=O)C[C@H](c1ccc(-c2ccc(Br)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253406421	IXRBRLKFEMPFQL-RUZDIDTESA-N	623.500	5.394	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc(N7CCOCC7)cc6)CCC[C@H]5[C@H]4c4ccc(N5CCOCC5)cc4)cc3n2)cc1	8450903	PVTAFULPXLMJGV-ZEMAOIQWSA-N	789.903	8.649	10	50	KKCA	
O=C(O)c1ccc2nc3c4cc(I)ccc4c4ccc(I)cc4c3nc2c1	100427761	JHLLOAQSAMJLNC-UHFFFAOYSA-N	576.131	5.997	10	50	KKCA	
O=S(=O)(O)c1ccc(/N=N/c2cc(CO)c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c2O)c2ccccc12	3830332	ZMJZWRQKSFYRJU-FUEWEDNTSA-N	608.610	6.221	10	50	KKCA	endogenous,in-man
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229891596	QQFBTAGDOYIDAD-YPKYBTACSA-N	576.048	6.674	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N[C@@H](Cc4ccccc4)c4nc6ccccc6s4)CCC5)nn3)c2)n1	2325844036	XCFDZMZKVKLOOE-LJAQVGFWSA-N	696.841	6.335	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)N6CCC[C@@H]6c6nc(-c7ccccc7)c(C(C)C)o6)c5)CC4)nn3)c2)n1	2325845811	RHNLJCFCLHMBGG-DIPNUNPCSA-N	765.919	8.053	10	50	KKCA	
COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)SC1=S	2355877	UGKHMDUNLVRGJP-JLPGSUDCSA-N	507.681	5.873	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	5918883	SILHPWRKYMLHFE-RAGBYUADSA-N	538.743	5.119	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(N3CCCCC3)nc12	101333885	YQYPHMGFQZKECC-ATJXCDBQSA-N	570.781	5.790	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21	25869130	BYZQZFFMAVDJLT-OXQOHEQNSA-N	506.219	6.221	10	50	KKCA	
COC(=O)c1ccccc1Sc1ccccc1/N=[N+](\[O-])c1ccccc1Sc1ccccc1C(=O)OC	97943424	OUXWDWYSDBNGJK-FLWNBWAVSA-N	530.627	7.488	10	50	KKCA	
CCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	101131091	HCTSWMGHQFRPCW-KGENOOAVSA-N	528.497	6.312	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	2916017	RTFVJSBNXZGHHQ-BIWBSIMWSA-N	546.092	5.168	10	50	KKCA	
CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@H](NC(=O)CC)C(Cl)(Cl)Cl)cc3)SC2=S)cc1	100241648	SNIQGGJEYLXXHS-DOIQENQNSA-N	559.924	6.092	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838485	YYQQMCDGLXVENR-AHAGTPHESA-N	591.733	8.220	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838895	KXSWGMLKEOMBNL-PBVDAQANSA-N	581.807	8.536	10	50	KKCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c4ccccc34)[C@H]21	888090665	NGMADNDNAQZGQZ-HKBQPEDESA-N	602.657	5.707	10	50	KKCA	
CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)c2-c2ccccc2)cc1	150343129	MZIXDEVZGAXSBO-UHFFFAOYSA-N	657.726	8.571	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N(C)Cc4cc(C)c(OCc6ccc(C)cc6)c(C)c4)CCC5)nn3)c2)n1	2325846919	UHXPNLRTRZSZNL-UHFFFAOYSA-N	711.871	6.787	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1Br	150606649	QWYOBQBLDRMPMT-OEAKJJBVSA-N	625.957	6.510	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229913836	VOSIZXWBENCUJT-OJDZSJEKSA-N	559.593	6.159	10	50	KKCA	
Cc1[nH]nc(-c2cc(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(O)c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2O)c1-c1nc2ccccc2s1	238937409	VDFGFORWOKABFC-KLQBPFGTSA-N	653.937	8.874	10	50	KKCA	
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)[C@@H](O)[C@@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)O	257347416	HHWVPWRGKWZSML-NEEKEDPPSA-N	721.799	5.266	10	50	KKCA	
O=C(C(=O)c1ccc(-c2nc3ccccc3nc2-c2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1)c1ccccc1	1884012	LMESAXHAVUBWKQ-UHFFFAOYSA-N	546.582	7.095	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1	12614990	GNSXNJZZUCKMAJ-UHJOHYAFSA-N	502.640	5.406	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12	101128896	ARJZLSFNEWAVFC-XIEYBQDHSA-N	588.158	5.384	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3cc(C)ccc32)S1	150343583	FKHUQEQGFUMYND-MKFPQRGTSA-N	640.808	6.867	10	50	KKCA	
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	169663134	ARCFYUDCVYJQRN-KESJXZTCSA-N	857.064	10.057	10	50	KKCA	
CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2OC)c1	2050024865	DVKBURSCBIEMDF-TZHWMEPESA-N	631.758	6.413	10	50	KKCA	
Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12	25577227	RSTZNEDDIWXIKK-BVAGGSTKSA-N	505.799	7.204	10	50	KKCA	
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c6c5O)cc4)cc3)c(O)c12	169716112	RPWCBKBQHGGQED-ATXIYDNESA-N	844.840	6.053	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@H]4CCCN4CC4(CC(=O)N[C@@H](c5ccccc5)c5ccc6nc(C(F)(F)F)[nH]c6c5)CC4)nn3)c2)n1	2325847962	XAYGBEIQOFUYJZ-RZFQCGOMSA-N	764.857	7.256	10	50	KKCA	
O=C1/C(=C\c2ccccc2)SC(=S)N1CCC(=O)n1c(SCc2ccc(Cl)cc2)nc2ccccc21	5358655	WBJVBGXDCKNNAE-XQNSMLJCSA-N	550.130	6.914	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)ccc1OCCC(C)C	17201501	DLFSKXZFMGLIHN-ITYLOYPMSA-N	516.667	5.575	10	50	KKCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	100582329	FJJFMPFEPYQPEJ-FSSWDIPSSA-N	550.792	5.106	10	50	KKCA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)c1	680210	CKIBJDIKDWCVEN-HVNZXBJASA-N	577.430	6.496	10	50	KKCA	
Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2	229950237	TUAFMTOXWOQTQN-JBOQNHBVSA-N	564.468	7.618	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1	25577697	KQZBLPIXJVSYRH-NFBKMPQASA-N	510.204	7.257	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(Cl)c4)c4ccccc43)SC2=S)cc1OC	100836776	FQGNAJPMWGIPRL-QPLCGJKRSA-N	594.114	5.157	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1C[C@H]1CCCO1	100837980	YFFRHYZWXYNWEI-NHWUTJRPSA-N	588.154	7.152	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCCC4)C3=O)c3ccccc32)cc1C	16731968	BBEQWURSGXACGX-VHXPQNKSSA-N	505.665	5.193	10	50	KKCA	
COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1OC	25579013	WWHNLQSYMLAGRU-NTKDMRAZSA-N	515.791	6.068	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(I)c1OCCOc1ccc(C)c(C)c1	150353594	QBODNCDDLYKBMS-XYGWBWBKSA-N	631.557	6.776	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227244616	HFTXTZBLQVGJSF-YPKYBTACSA-N	557.577	6.067	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230199610	AEXMQEBNJCRDDS-FRXPANAUSA-N	529.567	6.151	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229888676	YCMXOSYZKZBHEB-YPKYBTACSA-N	603.646	6.476	10	50	KKCA	
CN(C)c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1	25578524	MBBQXROXFPTUOS-LADGPHEKSA-N	517.254	7.064	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)cc3)c3cc(OC)ccc32)S1	97957704	KQEUZTMJDBEXQC-NTEUORMPSA-N	597.736	5.619	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1C	100872033	JJLZYERZLFBSSU-QPLCGJKRSA-N	527.671	5.103	10	50	KKCA	
COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	150653689	HSDUGYIJMAUSEC-HSZRJFAPSA-N	657.628	5.229	10	50	KKCA	biogenic
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)SC2=S)cc1	1449351	VOBYEOAVBQKBFV-JLPGSUDCSA-N	510.644	5.702	10	50	KKCA	
O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	4017708	KHFJLXYCYPISTM-WTRUXQSKSA-N	520.873	6.444	10	50	KKCA	
CCOc1cc(/C=C2\C(=O)N(c3ccccc3Cl)N=C2C)c(Br)c(Br)c1OCC(=O)Nc1ccccc1	150391873	AQOVJMZDABCCCS-UYRXBGFRSA-N	647.751	7.087	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227027928	LHPFYTCUCVSCOV-NXCFDTQHSA-N	564.003	7.407	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@@]12C	257356128	GBQFJPXLAGBBBW-LMCSJMJRSA-N	802.920	8.846	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	100414461	SVTOWKUKWKAKSV-QKDODKLFSA-N	549.966	5.827	10	50	KKCA	
O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3S(=O)(=O)O)c(O)c12)c1ccccc1	169730991	ZWONWYNZSWOYQC-CDJCAARLSA-N	907.299	5.526	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC	2533027	VJPXRBJATURZQI-ITYLOYPMSA-N	527.671	6.000	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	100414433	NPUGASPDXRYGGI-QKDODKLFSA-N	533.967	5.702	10	50	KKCA	
Cc1ccccc1N=Nc1ccc(NC(=S)N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1	254347314	HKUXLBWEYUSIDH-SFHVURJKSA-N	514.910	6.864	10	50	KKCA	
CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	9361010	VSBONMLWOMQCPI-ONUIUJJFSA-N	519.736	7.274	10	50	KKCA	
CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2665858	OCBQQEKZAPMBRD-XYGWBWBKSA-N	532.090	6.993	10	50	KKCA	
Cc1ccc(S(=O)(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)c2sc3ccccc3[n+]2C)cc1	2897490	WNLBZLKCQJOWJT-UHFFFAOYSA-N	501.697	6.161	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC(=S)N1C1CCCCC1	101129697	YLYBNEAUNQBYBM-PXLXIMEGSA-N	524.509	6.836	10	50	KKCA	
Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12	203551910	XMVAWGSQPHFXKU-UHFFFAOYSA-N	850.055	6.053	10	50	KKCA	in-vitro
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S	9235976	AOQSUPPYCLYJNV-XZSMOWGESA-N	507.681	5.460	10	50	KKCA	
CN(C)c1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1	97950672	QDYZTJGSDXBNHE-UHFFFAOYSA-N	531.248	5.136	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Br)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1	1200261	GIXZZMYUHKRZEO-QCDSWUKFSA-N	581.393	6.327	10	50	KKCA	
Cc1ccc2nc(-c3ccc(/N=N/Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)cc3)sc2c1S(=O)(=O)O	4404492	ZALFXJGMURTKRI-UHFFFAOYSA-N	651.773	7.461	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c1	13646944	ZSCHDGGNGVOXAO-HRXKUDGMSA-N	505.665	5.627	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)cc1	34106153	OFXPYESSGXKXDZ-NLRVBDNBSA-N	519.736	7.356	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCC(C)(C)N(C(=O)c5ccc6c(c5)ncn6-c5cc(C)ccc5C)C4)nn3)c2)n1	2325848877	VCCNEGLDVCAENU-GDLZYMKVSA-N	655.807	7.032	10	50	KKCA	
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2	150343952	XWXGNIOSLRIAQC-UQQQWYQISA-N	659.631	6.881	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(OC)cc2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229892068	IHQANAKBSOKMFV-QAXCHELISA-N	573.620	6.549	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871983	RKHBTTXOIDPTLI-DQRAZIAOSA-N	558.523	5.586	10	50	KKCA	
O=C(Oc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1)c1sc2cccc(Cl)c2c1Cl	101130498	YAAOOYSFSCQAJG-VGSSETLESA-N	584.549	5.816	10	50	KKCA	
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	150356185	GGHLRXXPTNBALP-LFIBNONCSA-N	649.335	6.100	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	150407127	DUFBWWIEBHYTLF-USDTVRPUSA-N	697.051	5.868	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229956756	QYQSKAPUHZQMEN-YPKYBTACSA-N	576.048	6.674	10	50	KKCA	
CN(C)c1ccc([C@H]2CC(c3c(O)nc4cc(Cl)ccc4c3-c3ccccc3)=NN2C(=S)NCc2ccccc2)cc1	239761277	CJKNPBBQRACVNS-SSEXGKCCSA-N	592.168	7.553	10	50	KKCA	
COc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O	6395712	FNDSXTCGEGQPCV-IBGZPJMESA-N	533.753	5.509	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)Cc3ccccc3)c3ccccc32)S1	8434924	DCZLDUOUKADUIW-UHFFFAOYSA-N	525.673	5.131	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8454051	YNNRBZKEMQJPAY-UNDLXJOSSA-N	618.155	5.105	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1	34256235	WXXGKROLEAOZBV-VIHXGXMLSA-N	511.672	6.900	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c3c(C)cc(C)cc32)S1	150358974	QWYXZYXANQSBSA-VWLOTQADSA-N	712.871	6.412	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)C(CSc2ccc(Cl)cc2)=NN1c1ccccc1	150398959	UAEFEMCHJHHTPV-NHYZDEDTSA-N	687.652	10.004	10	50	KKCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N3CC[C@@H](c4ccccc4)C3)C2=O)SC1=S)N1CC[C@@H](c2ccccc2)C1	150449569	UYFPBMFDGJGYIQ-YBAORXCPSA-N	692.954	5.511	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCCOc1cccc(OC)c1	13943489	WQBUZLWEZFJTJA-YZSQISJMSA-N	521.660	5.953	10	50	KKCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2ccccc21	100893147	GFMGTUZMTPVYSQ-OHYPFYFLSA-N	607.798	6.456	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	227238191	YCQMEUSGNPYBRH-NHKHRBQYSA-N	578.437	6.905	10	50	KKCA	
Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O	263584269	OEGLPAVWFPMOLU-ATXIYDNESA-N	682.736	9.012	10	50	KKCA	in-vitro
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(C)c1	2194795	MQUZBALHVVBCGX-CCPXZDFDSA-N	525.699	7.209	10	50	KKCA	
Cc1cc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c2C)ccc1I	2915712	QNXDYXYLPFHFIO-UDWIEESQSA-N	575.859	5.492	10	50	KKCA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc(-c6ccccc6)cc5)c4C)c(=O)n32)cc1OC	150345183	FPDHMGZGCHIFQF-TZSYTQTBSA-N	694.857	7.274	10	50	KKCA	
Cc1ccc(CSc2nc3ccccc3n2C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1	5356175	JJRZTYOFTZBCLW-LFVJCYFKSA-N	564.157	7.222	10	50	KKCA	
Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(C)c1	6443913	YTIQYBYGQJAOEQ-JWWJQFKRSA-N	569.345	7.785	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	97946090	BSVAGEXHPICVKY-RQZHXJHFSA-N	658.640	6.601	10	50	KKCA	
CCC(/C=C1\Sc2cc(OC)c3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccccc3c2[n+]1CCCS(=O)(=O)O	150662097	YWLCFQSXHITKOQ-UHFFFAOYSA-O	741.955	7.315	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	1013618	MSRVPLZKESFJQA-STZFKDTASA-N	508.024	5.804	10	50	KKCA	
CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)SC1=S	6470436	LZMPVYRJWANJHF-LICLKQGHSA-N	545.851	5.753	10	50	KKCA	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	408526106	ARCFYUDCVYJQRN-POMDQVNOSA-N	857.064	10.057	10	50	KKCA	
CCC(/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c(C)cc2[n+]1CCCS(=O)(=O)O	685944380	GCXCVLCTBNOXPE-UHFFFAOYSA-O	675.896	6.462	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1	2533309	VKEQZIBGGDBOLD-XYGWBWBKSA-N	503.693	6.718	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1	9065746	RTIONXISHLPEMX-DIBXZPPDSA-N	531.747	7.498	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1	9309917	FVIGIXWSFVVLIA-XHPQRKPJSA-N	517.720	7.252	10	50	KKCA	
Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	100727364	NICQFJFTWROAPK-OZXSUGGESA-N	530.238	8.401	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229889656	JDFZMWFGEAHRTK-FRXPANAUSA-N	606.074	6.682	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229942439	RGXKSYTUZULYSX-QAXCHELISA-N	590.075	6.982	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3Br)c3ccccc32)S1	8435531	UGPZYFLFTJXLLX-UHFFFAOYSA-N	590.542	5.964	10	50	KKCA	
O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	227239359	TVIITGMNZOQFCK-NHKHRBQYSA-N	551.976	6.935	10	50	KKCA	
COc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	229934891	YGBJCZKRUJLZRA-UPRLRBBYSA-N	586.084	6.414	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	230202022	UPFZDOJKJMNKIF-UPRLRBBYSA-N	539.603	5.892	10	50	KKCA	
COC(=O)c1nc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)sc1CCc1ccccc1	888090724	PVDJZVHPPBQPBY-HKBQPEDESA-N	605.720	5.455	10	50	KKCA	
CCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)c2cc(Br)ccc21	16730771	CWMRXFYPOVEAJT-JHBCHSCWSA-N	523.562	6.774	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S	100871108	XYNRDBFKKOGPSX-ONUIUJJFSA-N	535.735	6.510	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229913131	FBNXZXYRJJRPRL-VJGNERBWSA-N	586.084	6.414	10	50	KKCA	
COc1cc(C(=O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(O)c(O)c(OCc3ccccc3)c2)ccc1OCc1ccccc1	4566000	CPEJSKCOKIPEGR-YTTGMZPUSA-N	631.725	6.807	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(C)C	100872062	JTMREEQSGJQZNP-FVEJEDPZSA-N	553.753	7.845	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1Br	101129675	LRSHBHZZFUQCCO-LEBHPONQSA-N	576.541	7.273	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)cc2OCC)cc1	150391849	WUWLKNATIJYKRK-CFRMEGHHSA-N	650.482	5.546	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	230088302	YGWCMORZQVQFHY-OJDZSJEKSA-N	620.499	6.783	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-]	2533048	MTTLMGPEHBAYNM-XYGWBWBKSA-N	542.642	6.248	10	50	KKCA	
O=[N+]([O-])c1ccc(/N=N/C(Sc2nnc(-c3cccc(Br)c3)o2)=C(/O)c2ccccc2)cc1	101123538	WLZWTFAQSZZGRU-VYVHQXMKSA-N	524.356	7.168	10	50	KKCA	
O=C1c2ccc(NC(=O)c3cccc4ccccc34)cc2C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc21	106710715	GXPZTOAPTJGOQW-UHFFFAOYSA-N	546.582	7.273	10	50	KKCA	
COc1cc(NC(=O)[C@H](N=Nc2ccc(-c3ccc(N=N[C@H](C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	606509458	NKXPXRNUMARIMZ-KKLWWLSJSA-N	818.498	9.362	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1C	13802034	WRPRQLPJPHFUNQ-IOOSODASSA-N	505.665	5.627	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100872803	NSXQWTJAOANEBG-OQTLSSFXSA-N	578.513	5.767	10	50	KKCA	
Cc1c(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	150399592	VWSMILSFFHNMCS-QXPFVDMISA-N	673.795	7.461	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(C)=O)c3cc(OC)ccc32)S1	1823620	NANDRRDPCFZPKW-QQTULTPQSA-N	511.690	6.291	10	50	KKCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c3ccccc32)cc1	100774805	PCVODCQLPUJCGK-AJYIMBPMSA-N	543.670	5.403	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccc(Cl)cc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(Cl)cc1	150484898	WRKGKFFSFJDRLJ-ACHIHNKUSA-N	628.511	8.222	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227029331	QAWFPNSXOFUKCF-ZDCRTTOTSA-N	571.648	7.274	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOCC)C2=O)cc1F	16805368	BRSLVZHBMUPAPC-ULJHMMPZSA-N	525.671	6.095	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)c(=O)n2[C@@H]1c1ccccc1Cl	100087264	BLKZTYVJBLYCCW-NFYDWNOTSA-N	600.955	6.166	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(I)c1OCCOc1ccc(C2CCCCC2)cc1	150353618	SYJMBGMNEKXOSC-BRPDVVIDSA-N	685.649	8.207	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)cc1	8739123	VNDORNUTUYICPA-MOHJPFBDSA-N	507.681	5.956	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCCC(C)C	100798271	MJGOTBWTTOIORC-GKZBKZLQSA-N	547.746	6.653	10	50	KKCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1C1CCCCC1	100838928	RUHRCMBICMHAFH-BRPDVVIDSA-N	551.737	7.652	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2916221	UFFKRSJSIRZUHP-DDBFQISPSA-N	547.680	5.171	10	50	KKCA	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccc(Cl)cc5)C[C@H]4c4ccccc4O)cc3n2)cc1	8455100	WDNXNIIIFKRJPX-MHZLTWQESA-N	604.032	7.889	10	50	KKCA	
O=C(Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1	33352874	IGXZMQCLUNTWCC-HSBKYFPUSA-N	631.648	7.122	10	50	KKCA	in-vitro
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	33355598	DZHLMHGLXLWFRI-XIEYBQDHSA-N	556.713	5.456	10	50	KKCA	
CCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc2c1CCCCCCCCCCC2	8455482	CTANUYONGFORHF-YADHBBJMSA-N	503.705	6.920	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229941260	VHRXMBHKXFUVFM-IARZGTGTSA-N	600.509	6.515	10	50	KKCA	
O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1	1191560	IKJQCTPBESPOLP-UNOMPAQXSA-N	534.515	6.271	10	50	KKCA	
COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O	98052858	OHMJKMNGYYWCHB-HVMBLDELSA-N	904.892	6.070	10	50	KKCA	in-vitro
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	100871313	NGOSXZOQOQJVKL-RQZHXJHFSA-N	614.189	6.492	10	50	KKCA	
O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc(Cl)cc1C(F)(F)F	1766873	ZWDUUGSAMBSLDI-VIZOYTHASA-N	535.794	5.961	10	50	KKCA	
CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21	72131073	YDNYBBRGPORVRT-UHFFFAOYSA-O	631.793	5.459	10	50	KKCA	in-vitro
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	230200550	JCHGTWRFEUZLJH-FRXPANAUSA-N	546.022	6.665	10	50	KKCA	
O=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1	4211948	QFVHZQCOUORWEI-ZQHSETAFSA-N	629.650	5.598	10	50	KKCA	in-man
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)SC2=S)cc1OC	100871087	WYOKZRWBEBLNBI-ONUIUJJFSA-N	562.116	6.654	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@]4(C(F)(F)F)CCN(C(=O)c5cc6ccccc6cc5OCc5c(C)noc5C)C4)nn3)c2)n1	2325847824	SGUBFQWWPBLQSS-QNGWXLTQSA-N	726.760	7.252	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1F	2508729	LWXQOUTYRZTNDQ-STZFKDTASA-N	511.600	5.143	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)cc1	100756087	BWTWDAIKKYFIGN-HZONWBDVSA-N	547.790	8.136	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nc(-c2ccc(Cl)cc2)cs1	100856975	WPZVRXNFKWLWGJ-CPNJWEJPSA-N	534.153	6.925	10	50	KKCA	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(Br)ccc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248323341	XSYZUDYDFMATCI-QCENPCRXSA-N	603.517	5.295	10	50	KKCA	
O=S(=O)(O)c1ccc2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)c(S(=O)(=O)O)cc2c1	257373199	QHXMGBJYVJFXEU-UHFFFAOYSA-N	512.525	5.870	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1CCc1ccccc1	33352803	WAAWVYKKMAZCST-JJIBRWJFSA-N	502.064	6.637	10	50	KKCA	
CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC1=S	100833685	HKZIGDKYSRWTOY-UQQQWYQISA-N	566.774	5.571	10	50	KKCA	
O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc12)c1ccc2ccccc2c1	109952054	QFZCFVICNZSHQJ-UHFFFAOYSA-N	538.650	6.748	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N[C@H](C)c3ccccc3)nc12	100738017	DVQXUGUUMUIFND-RMQQKZCOSA-N	526.687	5.620	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	100836965	DGFMAPLWFDHFHQ-HNHDZATFSA-N	575.678	6.479	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)Nc3cc([C@@H](c4ccccc4)c4ccc5c(c4)C(=C4SC(C(=O)OCC)=C(C(=O)OCC)S4)C(=S)C(C)(C)N5)ccc32)S1	150420184	WLIJQAKBYZUHHY-HKBQPEDESA-N	959.293	10.988	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229976766	IXHAEEBZNSFMDO-IARZGTGTSA-N	540.059	6.787	10	50	KKCA	
COc1ccccc1NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	626490	MXAYNAQCXCOLSG-INIZCTEOSA-N	504.222	5.801	10	50	KKCA	
O=C1c2ccccc2C(=O)C1(c1ccc(Cl)cc1)C1(c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	2897563	QBANZIJFANBFJM-UHFFFAOYSA-N	511.360	6.328	10	50	KKCA	
COc1cc(OC)c(/C=C2\C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1Br	59735139	SIAQGUNZYBMBGL-MTJSOVHGSA-N	605.470	6.641	10	50	KKCA	
O=C(COc1ccc(Cl)cc1)N[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	25586264	ISUYPYMWVWDDCK-DCTYMBCZSA-N	512.224	7.059	10	50	KKCA	
CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O	26503161	QXXRVXBBFBUDGT-WDUNQMNWSA-N	506.697	5.592	10	50	KKCA	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2ccc(OC)cc2)CC1	150653454	CMTXEUUXCRLNOL-YIXWLNNWSA-N	672.823	5.047	10	50	KKCA	biogenic
O=C(Oc1ccc(N=Nc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)c1cccc([N+](=O)[O-])c1	254438672	CHBRYBRVDWCLDJ-UHFFFAOYSA-N	512.434	6.357	10	50	KKCA	
Cc1cc2nnc(SCC(=O)c3cc(C)n(-c4ccc(Cl)c(C(F)(F)F)c4)c3C)n2c2ccccc12	1895267	UOAOEJOGELLLPA-UHFFFAOYSA-N	528.987	7.246	10	50	KKCA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O	2956254	HZZFRVCNZJGCBV-IBGZPJMESA-N	529.920	5.166	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c1	100840489	ZMTYDVCRQHRESI-PGOXGVTESA-N	533.719	6.407	10	50	KKCA	
CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)N(c4ccc(Cl)c(Cl)c4)N=C3C)cc2OCC)cc1	150391876	HXXMLBCZMTYIRE-UUYOSTAYSA-N	675.363	7.155	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)Nc3cc([C@H](c4ccccc4)c4ccc5c(c4)C(=C4SC(C(=O)OCC)=C(C(=O)OCC)S4)C(=S)C(C)(C)N5)ccc32)S1	150420190	WLIJQAKBYZUHHY-WJOKGBTCSA-N	959.293	10.988	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	229892158	KFJPBPGTLKWBPM-DTXPUJKBSA-N	546.022	6.665	10	50	KKCA	
Cc1c(OCC(C)C)cccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O	2533086	CUKNNEFRXVKUAQ-GGIMQYPNSA-N	533.719	6.263	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	229894070	BGTQGMOKLKZHLT-DTXPUJKBSA-N	529.567	6.151	10	50	KKCA	
COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCCC2)cc1	824692123	PCPNHLJOEKUNCR-MHZLTWQESA-N	543.664	5.322	10	50	KKCA	biogenic
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1nc(-c2ccccc2)cs1	1217603	VHZGBOOFJHCPNK-YVLHZVERSA-N	516.467	5.413	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450917	YMMMNYKPOSGFFU-XQYVJAMISA-N	655.670	5.008	10	50	KKCA	
CCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	16732085	GTECBNBYPDLGKB-VXPUYCOJSA-N	517.470	5.028	10	50	KKCA	
C[C@H](O)c1cccc(/N=N/c2ccc(NCCN3CCC(CCN4CCOCC4)CC3)c3ccccc23)c1	71767099	WTCQBOHXXPGESO-KKBKIUAUSA-N	515.702	6.155	10	50	KKCA	
COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3OC)sc3c2CCCC3)c1	2072940	AJAPURSPHVJQHU-UHFFFAOYSA-N	512.628	5.534	10	50	KKCA	
CN(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1	25578530	MBBQXROXFPTUOS-VWNXMTODSA-N	517.254	7.064	10	50	KKCA	
CCN1C(=O)/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350758	RUTPZNRKRDVTDO-VEILYXNESA-N	636.568	5.411	10	50	KKCA	
O=[N+]([O-])c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c1O	257347291	CNBWKGYULVCNBV-UHFFFAOYSA-N	514.903	6.218	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	2688670	XOLQCCNDBURUIZ-KMUCBOENSA-N	511.665	5.592	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S	9438853	RZJKCSFUGZTADA-CSYCHJTNSA-N	533.763	7.746	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229988875	LFLSOOQUWDWKCC-QAXCHELISA-N	539.631	6.710	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	1825927	BPADJAZNWQXRTQ-DQRAZIAOSA-N	514.072	5.477	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)ccc1OC(C)C	12615052	CWUFAKJSUJIGFP-TXPABSBMSA-N	516.667	5.714	10	50	KKCA	
CCOc1ccc(N/C(C)=C2\C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1	100246764	GAICDTBHXVFPGO-UQQQWYQISA-N	535.094	7.229	10	50	KKCA	
CCC(=C/c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O	4782678	XTSZACALKVLABM-UHFFFAOYSA-O	687.932	7.360	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)c1	229894677	PCFRWOVXSDDJJE-DTXPUJKBSA-N	529.567	6.151	10	50	KKCA	
Cc1sc2nc(SCC(=O)c3cc(C)n(-c4ccc(Cl)cc4)c3C)n(-c3ccccc3)c(=O)c2c1C	3267663	LLSIBZHYHPIMMP-UHFFFAOYSA-N	534.106	7.100	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229932481	IPKLJWGVODPTGQ-JBOQNHBVSA-N	564.012	6.804	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCC(NC(=O)c5ccc6c(c5)C(=O)N(c5cc(C)ccc5C)C6=O)CC4)nn3)c2)n1	2325832046	XRWWDMFBWWVAMW-UHFFFAOYSA-N	670.774	6.151	10	50	KKCA	
COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1COc1ccc(Cl)cc1Cl	2735569	NJPAOQVZVLLPMV-FSJBWODESA-N	516.471	6.982	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1ccccc1Cl	100872100	FTEJHSFDPSUKTQ-FCQUAONHSA-N	520.035	5.097	10	50	KKCA	
Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2	111440844	FXEBNUNYCFOAEN-RRQZXNHTSA-N	529.887	7.038	10	50	KKCA	
c1ccc(C(/N=N\c2cc3ccccc3cc2/N=N/C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	150646186	FZIBWJVKYNBMPJ-KLTKHVNFSA-N	668.844	12.991	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OC(C)C	2309297	JLLBMXKSVASNPJ-ONUIUJJFSA-N	517.720	7.169	10	50	KKCA	
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3cccc4ccccc34)cc2)SC1=S	100840491	MXOJYWRLHBGLKG-COEJQBHMSA-N	561.732	7.883	10	50	KKCA	
CCCCc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(CCCC)cc3)c3c2C(=O)c2c(NC(=O)c4ccc(CCCC)cc4)ccc(OC(=O)c4ccc(CCCC)cc4)c2C3=O)cc1	150396574	TUURDWYVPMIMQB-UHFFFAOYSA-N	911.108	12.775	10	50	KKCA	
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21	2212557	NWCSVPLYCSMGDA-NDEPHWFRSA-N	512.573	6.387	10	50	KKCA	aggregator
O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1nc(-c2ccccc2)cs1	18127743	KTHKWXWVCFLWDE-UYRXBGFRSA-N	500.070	6.084	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3)c3ccc(C)cc32)S1	97958167	QOWUOCGWNSZRBJ-JLHYYAGUSA-N	611.763	5.927	10	50	KKCA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1	101133341	AFEBCXQEDIVCCZ-YTFSRNRJSA-N	520.368	5.305	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1	101335239	MACOJRWIDNGGFV-RQZHXJHFSA-N	550.746	6.709	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3N=Cc4ccccc4[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	245245567	DFFWJZSCXOUYIE-XQKNLLDYSA-N	560.581	5.648	10	50	KKCA	
Cc1nn(-c2ccccc2)c(O)c1[C@@H](c1cc(Cl)cc(Cl)c1O)c1cnn(-c2ccccc2)c1O	1776111177	CZXXIMBTJKXEPP-QHCPKHFHSA-N	507.377	5.970	10	50	KKCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1	2969992	UQWTWWCBSGVMLM-GIJQJNRQSA-N	561.805	5.997	10	50	KKCA	
CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21	4272036	ODXKVQKYWCBUDK-UHFFFAOYSA-N	679.762	11.815	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCN(C5CCN(C(=O)c6sc7cc(Cl)cc(Cl)c7c6Cl)CC5)C4=O)nn3)c2)n1	2325844330	FCBWSLVWRWDTJY-RUZDIDTESA-N	726.090	7.073	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1[N+](=O)[O-]	101129490	DUWGVCNSLMDWBG-OEAKJJBVSA-N	592.058	5.656	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21	103924744	CNNUDQWMUBHBKD-JYFHCDHNSA-N	550.250	7.313	10	50	KKCA	
CC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229899246	XSRVDKZQVUTXLN-CCDWMCETSA-N	522.815	6.669	10	50	KKCA	
Nc1ccc2c(O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O	257347261	BNYFFXPYABZWAY-POMKVCCFSA-N	993.949	8.377	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1	13800214	LKAAVWZHFNRTPE-XYGWBWBKSA-N	505.709	6.821	10	50	KKCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1	217664908	TUSBNAZTENHWPG-KKVCJECGSA-N	568.095	5.164	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229902397	FVETZJSMPUVHLC-OJDZSJEKSA-N	573.620	6.468	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)NCc6cn(Cc7ccccc7)nc6-c6ccccc6)c5)CC4)nn3)c2)n1	2325847937	WKOOWTLRXJTFAT-UHFFFAOYSA-N	772.914	7.139	10	50	KKCA	
CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2704647	IZOUVDNFOUQVCH-YUMHPJSZSA-N	543.689	7.115	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)SC1=S	13810293	HBXVUIOICIXHET-QOMWVZHYSA-N	519.736	7.500	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C	253505086	HZOFJAVOORGTFE-OMLFBVRHSA-N	699.372	11.445	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1C	25581443	JLRNPQCDXGBGGJ-OVVQPSECSA-N	525.699	7.351	10	50	KKCA	
CC(C)[n+]1c(/C=C/c2ccc(N(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1	1775970224	HVEFZQGFSBRCSJ-UHFFFAOYSA-N	577.384	8.650	10	50	KKCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1cccc(F)c1	8398243	JBCAONAXNJTZNJ-UHFFFAOYSA-N	573.689	5.740	10	50	KKCA	
COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837986	LNLAPUSNXFSKAP-ONUIUJJFSA-N	562.116	6.619	10	50	KKCA	
CCOc1ccc(NC(=O)CCCN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)Nc4ccc(OCC)cc4)C3=O)SC2=S)cc1	150441493	GXTROWYOZMFZLB-OCEACIFDSA-N	672.876	5.554	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4cccc(C(F)(F)F)c4)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450885	WEOJWVDOMYVIDA-OBDCIHEFSA-N	651.707	5.471	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	100872110	JUTFSGACRHIARG-OQTLSSFXSA-N	534.062	5.658	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229917177	IVVRMERCLGCKNC-YPKYBTACSA-N	555.630	6.329	10	50	KKCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	229924376	FJJFMPFEPYQPEJ-BDTNDASRSA-N	550.792	5.106	10	50	KKCA	
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12	257347485	IZPWYVQTUVBMCO-UHFFFAOYSA-N	844.840	6.053	10	50	KKCA	
CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3cc(Br)ccc3n2)cc1	649335	JKZPXOZDYMBLKO-UHFFFAOYSA-N	546.465	6.034	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1cccc([N+](=O)[O-])c1	797199	OKLOBSACDDNZGO-FYBSXPHGSA-N	529.504	5.334	10	50	KKCA	biogenic
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(C)cc32)S1	8396978	PLBMYGHDNCNKSO-UHFFFAOYSA-N	581.781	6.808	10	50	KKCA	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	230200945	LVVKIJQFEDNPMH-FRXPANAUSA-N	529.567	6.151	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@]12C	257347369	GBQFJPXLAGBBBW-DLBUSOLQSA-N	802.920	8.846	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1F	100871386	OCIPFFUEXUWKGA-DIBXZPPDSA-N	543.689	6.911	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229912033	HYGIECWLSYLVAW-FRXPANAUSA-N	590.473	6.774	10	50	KKCA	
CCOc1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	1776110938	OAWIGPJNPBUIRQ-UHFFFAOYSA-N	669.565	8.191	10	50	KKCA	
O=S(=O)(O)c1cccc(/N=N/c2ccc(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1	4235564	DJRZPZBRKRAGBD-XGMUGIETSA-N	637.699	9.061	10	50	KKCA	in-vitro
COc1ccccc1OCCn1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21	22171315	GVRLRNTVNFALOI-YZSQISJMSA-N	500.645	6.130	10	50	KKCA	
O=C(Oc1ccc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)cc1)c1sc2ccccc2c1Cl	39948956	RCIFSGBLDMSEQU-PUMYGXPMSA-N	516.065	6.154	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	13773653	QGMPAAVNKMLGSO-HZHRSRAPSA-N	507.633	6.206	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	33861567	MSIYWNHCSLEQMR-GXDFBKAQSA-N	510.128	7.610	10	50	KKCA	
CCN(CC)c1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	150385280	UWIVJSKQIKVXRJ-DHRITJCHSA-N	641.569	6.627	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227067439	MAPGUNAOUAABID-NXCFDTQHSA-N	574.902	7.151	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227237913	TYFIRTAJYANBAT-DTXPUJKBSA-N	598.913	8.272	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2	229903159	MSOISGVNYRETKW-FLBADVGZSA-N	618.483	6.691	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccccc3F)c3ccc(C)cc32)S1	8387032	LASNQLQDZMPTMS-UHFFFAOYSA-N	543.663	5.649	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2	16196058	IBIVAOLUZLDGDR-MXAYSNPKSA-N	519.688	6.218	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1C	29492214	DEXLOFQHSJOSJW-BRPDVVIDSA-N	621.788	6.840	10	50	KKCA	
O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(Cl)cc12	94313272	NKEYRLVORYSIBB-UHFFFAOYSA-N	823.737	9.260	10	50	KKCA	in-vitro
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229926159	YNGCDUIEZYSJGY-YPKYBTACSA-N	559.593	6.159	10	50	KKCA	
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Oc2ccc(N=Nc3c(O)ccc4ccccc34)cc2)cc1	254818107	HGQDGYLSFOXAFW-UHFFFAOYSA-N	514.990	8.239	10	50	KKCA	
Cc1cc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)c2C)ccc1I	2920939	ISLPVCYMSBKALC-RGVLZGJSSA-N	575.859	5.492	10	50	KKCA	
O=C(Oc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1Br)c1ccccc1	22497122	DFWGSZMQIRGLQA-UNOMPAQXSA-N	500.395	5.663	10	50	KKCA	
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)OCCN1C(=O)/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)SC1=S	150495805	RMCFDEBHSAKZIS-GRISPNPKSA-N	646.193	5.753	10	50	KKCA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)[C@]12C	257347370	GBQFJPXLAGBBBW-FHHMSIQZSA-N	802.920	8.846	10	50	KKCA	
CC(C)Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3Cl)SC2=S)s1	1746238	RKMICZCOSJUUCQ-DHDCSXOGSA-N	515.513	5.664	10	50	KKCA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12	229894655	QRDDBMZUTLTAFT-HJOGWXRNSA-N	530.418	6.091	10	50	KKCA	
CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2704643	GWXCWEQSEDZRHE-YUMHPJSZSA-N	560.144	7.629	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838062	HOABXMYRRUNEHX-IMRQLAEWSA-N	560.144	7.773	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3cccc4ccccc34)cc2)SC1=S	101124015	ZDSKNAFHNYAJAK-ICGNRMOFSA-N	631.867	9.689	10	50	KKCA	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)SC1=S)Nc1cccc(C(F)(F)F)c1	150444482	DBTVOHFAGOOREP-FMQUCBEESA-N	692.710	6.014	10	50	KKCA	
CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c(O)c12	169712282	RXERRVKLABZRCU-CJQWSLHQSA-N	779.765	5.475	10	50	KKCA	endogenous,in-man
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	229893787	NFVXUDNIZAEIEZ-DTXPUJKBSA-N	548.013	7.104	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	229895719	YFUVQTWGQLWTQN-NHKHRBQYSA-N	530.555	5.546	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(C)C	2304170	PNZSMOKJSMQLLR-UELZEPHDSA-N	519.692	6.015	10	50	KKCA	
CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	6077848	GWPWZZSPOZLHTJ-QLRFGTIISA-N	500.883	6.781	10	50	KKCA	
Cc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3/N=N/c3ccc(C)cc3)c2)cc1	29059635	OYHYTXFCMWJQPK-LMXNTIJMSA-N	580.692	10.256	10	50	KKCA	
Cc1ccc2nc(-c3ccc(/N=N\c4c(S(=O)(=O)O)cc5ccc(S(=O)(=O)O)cc5c4O)cc3)sc2c1	102311590	YAHXQIXGYHQLEW-RQZHXJHFSA-N	555.615	6.039	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl	150392064	BXEIPCZTMKOMPA-LSFURLLWSA-N	755.708	9.397	10	50	KKCA	
O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Oc1cc(-c2ccc(Br)cc2)c2oc(=O)sc2c1	150655357	HRIKWYBAMULYBA-NHDPSOOVSA-N	616.511	6.620	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)c1	227028456	DGKBCLJAEKGKGG-JBOQNHBVSA-N	564.012	6.804	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1cccc([N+](=O)[O-])c1	797198	OKLOBSACDDNZGO-RNAHPLFWSA-N	529.504	5.334	10	50	KKCA	biogenic
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1	1200029	WGWHLCIEQCXDFM-SETSBSEESA-N	536.942	6.218	10	50	KKCA	
O=C1/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1Cc1ccccc1	150356586	UIKVQMPIKKUZSC-KEBDBYFISA-N	674.314	8.332	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229952098	DOVCGDWFDCGJGR-OJDZSJEKSA-N	576.048	6.674	10	50	KKCA	
Cc1cccc([C@H]2C3(O[C@H](c4ccc(Br)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	677482	QYNGEDWXIHEQTF-MXBOTTGLSA-N	577.430	6.496	10	50	KKCA	
Cc1ccc(CN(Cc2ccco2)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)c(Br)c1	2325776726	POSBXWNLAQPKIB-UHFFFAOYSA-N	516.411	5.238	10	50	KKCA	
O=C(C(=O)c1ccc(-c2nc3ccccc3nc2-c2ccc(C(=O)C(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1	2839595	OPYKXEUHWMSZDV-UHFFFAOYSA-N	582.562	7.373	10	50	KKCA	
CCOc1cc(N2CCOCCOCCN(c3cc(OCC)c(OCC)c4ccc(C)nc34)CCOCC2)c2nc(C)ccc2c1OCC	150345976	HFXIXJYCUKUTIL-UHFFFAOYSA-N	676.855	6.371	10	50	KKCA	
Cc1ccc(N2C(=O)/C(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)SC2=S)cc1C	150388846	SQFOTKZNIOMWPV-LPYMAVHISA-N	683.374	7.497	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	2063313	UKUUFYMHLUBJQH-BIWBSIMWSA-N	590.543	5.277	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)C23C(=O)c2ccccc2C3=O)cc1	4091189	DYSFWEHRGXUQFL-HVNZXBJASA-N	577.430	6.496	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	100270896	SWQCENWRANLNCT-FYJGNVAPSA-N	542.469	6.457	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1Cl	100871705	RAGSERBUKJNRNC-PKAZHMFMSA-N	592.142	6.662	10	50	KKCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1	100871841	LKQPLVWEBFFBJR-SWKFRHMKSA-N	619.853	8.371	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	227084752	VBKDRVPWWJTYBC-AWCRTANDSA-N	594.892	7.419	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@]4(O)CCN(C(=O)c5oc6cc(Cl)ccc6c5-c5ccccc5)C4)nn3)c2)n1	2325835480	MIKXWHVCEQDHDN-PGUFJCEWSA-N	650.139	6.164	10	50	KKCA	
COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1	150346045	UDAUWZXIYDURPN-AJKRJOPQSA-N	632.580	7.517	10	50	KKCA	
O=C1[C@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O	101654536	OVBFUOZKUTWIPE-HBMCJLEFSA-N	525.866	5.054	10	50	KKCA	
Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21	104169264	NICQFJFTWROAPK-ZEQKJWHPSA-N	530.238	8.401	10	50	KKCA	
CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2671379	BWOZLXFTEBUMGC-IWIPYMOSSA-N	518.063	6.603	10	50	KKCA	
Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3cccc(F)c3)C23C(=O)c2ccccc2C3=O)cc1	8398346	COMYVAZBWAPFIE-SUYBVONHSA-N	516.524	5.873	10	50	KKCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	100634983	OVBFUOZKUTWIPE-PCCBWWKXSA-N	525.866	5.054	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(C[C@@H](CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	200902934	HUEXOUHCCSVYLP-TWNZNSJNSA-N	644.492	9.248	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(C(C)C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227029308	QAWFPNSXOFUKCF-DSPMFFIESA-N	571.648	7.274	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@@H]4CCCN4CC4(CC(=O)N[C@H](c5ccccc5)c5ccc6nc(C(F)(F)F)[nH]c6c5)CC4)nn3)c2)n1	2325847963	XAYGBEIQOFUYJZ-SDZGCHGRSA-N	764.857	7.256	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)c(=O)n2[C@H]1c1ccccc1Cl	100087269	BLKZTYVJBLYCCW-ZFWDJNJRSA-N	600.955	6.166	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1	100740455	AOIYAFGVAHFRHI-UQQQWYQISA-N	540.670	5.793	10	50	KKCA	
O=C1O[C@H](C(Cl)(Cl)Cl)c2c(O)c(O)c3c(c21)[C@@H](C(Cl)(Cl)Cl)O[C@@H](C(Cl)(Cl)Cl)O3	104100430	XGIHPIQVYWFJKG-NRPADANISA-N	576.254	6.196	10	50	KKCA	
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(OC3CSC3)c1)N2	111478803	YCUQMZCGZGWQBP-BEYSDYMESA-N	518.704	6.425	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2916184	VDRABTGOLVROLD-LAUBZIAYSA-N	588.129	5.097	10	50	KKCA	
CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)c(C)c2)SC1=S	8856531	IOIXXKYWDIUVNR-OOAXWGSJSA-N	533.763	7.808	10	50	KKCA	
Cc1ccc(S(=O)(=O)Nc2cc(Sc3nnc(-c4ccccc4)c(-c4ccccc4)n3)c(O)c3ccccc23)cc1	2878992	VJHAPDPWILUBIQ-UHFFFAOYSA-N	576.703	7.325	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229897105	MXEBNCVMLMPSDK-AWCRTANDSA-N	533.986	6.795	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229919327	KRRHLOMGJVXHKI-JBOQNHBVSA-N	564.012	6.804	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21	16731833	SJMZIIYCCDIBIO-RAJOGRCSSA-N	509.491	5.126	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	100836768	HGANYENSIOYHGZ-DQRAZIAOSA-N	547.624	5.842	10	50	KKCA	
CC(C)NC(=O)[C@H](c1cnn(-c2ccc(F)cc2F)c1)N(CCCCCCN=[N+]=[N-])C(=O)c1ccc2c(c1)COCCN2	2325839642	ZYVGGTZOOKBLRF-NDEPHWFRSA-N	594.667	5.671	10	50	KKCA	
O=C1/C(=C\c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)SC(=S)N1c1ccccc1Cl	12959234	ARODEQGIJSNYEV-UDWIEESQSA-N	519.456	7.459	10	50	KKCA	
COc1ccccc1NC(=O)C(/N=N/c1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1S(=O)(=O)O)=C(\C)O	100048589	HHYSEQAHYOCMSH-ORHGHDGYSA-N	618.671	5.286	10	50	KKCA	
O=C1OC2(c3ccccc31)c1cc(Cl)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2cc(Cl)c(O)c1CN(Cc1ccccn1)Cc1ccccn1	169536695	QZKKSPLNXQJQRQ-UHFFFAOYSA-N	823.737	8.957	10	50	KKCA	in-vitro
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(O[C@H]2c2ccc(-c3ccccc3)cc2)C(=O)c2ccccc2C1=O	169619646	CJXWLAVKYFLJBA-VJGNERBWSA-N	578.418	5.811	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)SC2=S)cc1	2371785	WWJPPLABKKXIAF-IWIPYMOSSA-N	502.064	6.903	10	50	KKCA	
Cc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)c(C)n1-c1ccc(-c2ccccc2)cc1	8997368	NQISIONSFZBFDV-YZSQISJMSA-N	512.034	7.086	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1C	27017304	DKAKOZRENDQBAP-LKBLTEDOSA-N	502.640	5.326	10	50	KKCA	
CCOc1cccc2c1N(C(=O)c1ccc(C)cc1)C(C)(C)C(=S)C2=C1SC(C(=O)OC)=C(C(=O)OC)S1	59824553	NYDIFPWREUXGCR-UHFFFAOYSA-N	569.726	5.909	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	100837145	BQFKAVHFEWMSDC-FJLSXJCYSA-N	579.744	5.636	10	50	KKCA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cc(OC)ccc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	227240674	LJAAUILCCWGXDI-CPCREDONSA-N	589.619	6.168	10	50	KKCA	
Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3cc(Br)ccc3O)N(c3ccccc3)O[C@H]2C1=O	230012912	SWMUVSSUYHLGER-BHDDXSALSA-N	513.775	5.168	10	50	KKCA	
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cc(C(C)C)ccc3C)SC2=S)cc1	2682462	CMAKTUUNSODQBX-PKAZHMFMSA-N	552.725	6.826	10	50	KKCA	
CC(C)CN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	8872583	WMHQGVJZICSYCH-QJOMJCCJSA-N	518.708	5.011	10	50	KKCA	
CCCCOC(=O)c1ccccc1/N=N/c1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12	22007497	OFVRAFISISJRPV-JEIPZWNWSA-N	523.549	6.340	10	50	KKCA	
O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Br)ccc3N12	150454749	XAUDPGICOPOHPG-SSBOKUKZSA-N	639.343	7.528	10	50	KKCA	
Cc1c(Nc2ccc(Br)cc2C(=O)c2ccccc2)nc2ccc(Br)cc2c1-c1ccccc1	1885042	QNCYUEXDQCVNTI-UHFFFAOYSA-N	572.300	8.710	10	50	KKCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	8397772	MSRVPLZKESFJQA-KGENOOAVSA-N	508.024	5.804	10	50	KKCA	
Oc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21	9035538	OIGHBIWWOOXXGQ-DENIHFKCSA-N	500.190	6.160	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S	34861901	DOMAQNZTRFIJBY-JWGRYVKWSA-N	520.680	6.865	10	50	KKCA	
O=C1/C(=C\c2c[nH]c3ccccc23)C(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1	100004777	OLWXKOUJNVGLIW-HMAPJEAMSA-N	525.431	6.888	10	50	KKCA	
Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5)c5ccccc45)c4ccc(S(=O)(=O)O)cc34)c(S(=O)(=O)O)cc2c1	216595805	UVPBSQSZCVRVOH-AFEXQQQMSA-N	941.960	9.820	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(Cc4ccc(C)cc4)c4ccccc43)SC2=S)cc1OC	100871079	HJBLEUMAFGEUDP-QPLCGJKRSA-N	530.671	5.373	10	50	KKCA	
CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O	229921398	SVXFRJIUMYZNLH-OJDZSJEKSA-N	578.039	7.194	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)S1	8386249	DYNYRRJFOAWUPU-UHFFFAOYSA-N	539.700	5.819	10	50	KKCA	
Nc1ccc(Oc2ccc3nc4c5cc(I)ccc5c5ccc(I)cc5c4nc3c2)cc1	150407079	PVISHOPBCPSTRK-UHFFFAOYSA-N	639.234	7.673	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229996986	DORQSEXDDJNFRM-IARZGTGTSA-N	547.632	6.082	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	230200950	LVVKIJQFEDNPMH-JBOQNHBVSA-N	529.567	6.151	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838499	ADIYEWSCSXBSJO-XYLWXZHPSA-N	608.188	8.734	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3)C2=O)SC1=S)Nc1ccccc1	150436327	JORRLHAEHNJWNL-OCEACIFDSA-N	640.878	6.317	10	50	KKCA	
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2	6229269	YCUQMZCGZGWQBP-AHPZMPFVSA-N	518.704	6.425	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Cl	2508817	DNWCVZNYNCJXEV-IWIPYMOSSA-N	518.063	6.603	10	50	KKCA	
COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc(S(=O)(=O)O)cc5C)c(S(=O)(=O)O)cc4c3)ccc2c1O	257347724	RQOXTBNOVJMAHF-UHFFFAOYSA-N	836.839	7.936	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1C	13619119	AXVSEEYZSCWPFV-PKAZHMFMSA-N	525.699	6.956	10	50	KKCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3cccc(F)c3)C23C(=O)c2ccccc2C3=O)cc1	1013785	COMYVAZBWAPFIE-NEEKEDPPSA-N	516.524	5.873	10	50	KKCA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC)C2=O)cc1	33489932	PSOPSSVRUFGDIA-NCELDCMTSA-N	505.709	7.110	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229919318	KRRHLOMGJVXHKI-FRXPANAUSA-N	564.012	6.804	10	50	KKCA	
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Oc1ccc2oc(=O)sc2c1-c1ccc(Cl)cc1	1873314	GAKVJQRDTYXTBU-XSFVSMFZSA-N	554.070	6.372	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(F)cc3)c3ccc(C)cc32)S1	8435524	FXOZEGZWVKPURE-UHFFFAOYSA-N	543.663	5.649	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227241163	LAPYRLLXPSDQEA-CHQNGUEUSA-N	559.593	6.159	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1	229951078	WISHVNOYJJWSCO-FRXPANAUSA-N	564.012	6.804	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	100786536	FALFPVYWRHOPTR-FCQUAONHSA-N	520.035	5.097	10	50	KKCA	
CCOc1cc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccccc1Cl	101124724	MIFWFYZFGQQSRD-BCGDRIGESA-N	540.062	6.345	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	150368744	HXUVLOBOKHWGAE-BIWBSIMWSA-N	637.543	5.119	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	227083995	ZWAAKBJIFINYEA-DTXPUJKBSA-N	592.464	7.213	10	50	KKCA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc6oc(=O)cc(-c7ccccc7)c6cc5Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	254758812	HZOFJAVOORGTFE-ZMSXQVFSSA-N	699.372	11.445	10	50	KKCA	
O=C1N=C(N2CCOCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1	100838943	RWLMHXAPUPIAMH-IMRQLAEWSA-N	557.075	6.074	10	50	KKCA	
O=C(N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]	102619339	OAGCQXQUUIRADQ-BKWYIPCTSA-N	551.843	6.423	10	50	KKCA	
O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl	254441585	JUOLCLNTCNALHM-YIPAQFEHSA-N	532.884	6.914	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C[C@H]4CCCN4CC4(CC(=O)N[C@H](c5ccccc5)c5ccc6nc(C(F)(F)F)[nH]c6c5)CC4)nn3)c2)n1	2325847961	XAYGBEIQOFUYJZ-JOCIVYRRSA-N	764.857	7.256	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(Cc5cc(C(=O)N(Cc6ccccc6)Cc6nc(O)c7ccccc7n6)no5)CC4)nn3)c2)n1	2325848682	NPJUUONJXOJRPG-UHFFFAOYSA-N	751.852	6.137	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)c(C)c1	100840487	SXTNUCUVCPYXDK-NVMPUMLXSA-N	584.745	8.133	10	50	KKCA	
COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	150652972	JFIHYHJHQKUDKD-QFIPXVFZSA-N	656.640	5.248	10	50	KKCA	biogenic
O=S(=O)(O)CCCN1/C(=C/C=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Sc2ccc3ccccc3c21	685944463	ORUODZPGMIYQGK-UHFFFAOYSA-O	653.849	6.518	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)cc1C	2378214	HXQHZCLDQCKOOU-JTOYMXJDSA-N	505.709	7.026	10	50	KKCA	
O=C(Oc1ccc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1)c1sc2ccccc2c1Cl	2553829	RCIFSGBLDMSEQU-QUYZQLMHSA-N	516.065	6.154	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2997001	JWSFRLAGLHUOIT-LMSRTUJASA-N	582.509	5.431	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(C)c3)c3ccccc32)S1	8425604	JYXRLFJOGDDRNP-UHFFFAOYSA-N	525.673	5.510	10	50	KKCA	
Nc1ccc2c(O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)c(C(=O)O)c5)cc4)cc3)c(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)O)cc1Cl	257347598	MGJWBNYNGUJIDA-MJPVQEBDSA-N	802.203	9.591	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)ccc1OC(C)C	12615056	CWUFAKJSUJIGFP-FQPQHQGXSA-N	516.667	5.714	10	50	KKCA	
CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]32)cc1	169618117	BLGZRELJJCUEBF-SMIHKQSGSA-N	534.395	5.812	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)C2=Cc3c(-c4ccccc4)c(C(=O)OCC)c(/C=C/c4ccc(N(C)C)cc4)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(N(C)C)cc1	200343234	FOSBBDCDPCTOQT-HCTXVGCHSA-N	778.709	9.409	10	50	KKCA	
CCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)NC1=S	220958158	VONVTIIQJSLJTK-CXUHLZMHSA-N	514.214	5.007	10	50	KKCA	
O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	226922537	LIOLRMTZDSOFSK-IARZGTGTSA-N	534.974	6.190	10	50	KKCA	
COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	2380111	XOLQCCNDBURUIZ-VRMLFSPKSA-N	511.665	5.592	10	50	KKCA	
CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	2704294	KUKBCUUFUXDZLV-XYGWBWBKSA-N	532.090	6.993	10	50	KKCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccccc1Cl	100872114	YIKIRPNLFWSENZ-FCQUAONHSA-N	554.480	5.750	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2918734	HOOUMJGNONLNRE-HDFSHUSISA-N	588.129	5.097	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(Cl)c4)c4ccccc43)SC2=S)cc1	100871308	ASLFYMPUQLAYBI-VHXPQNKSSA-N	534.062	5.405	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(O)c3)C2=O)SC1=S)Nc1cccc(O)c1	150386743	YVSLQHRCYKTTDO-OCEACIFDSA-N	672.876	5.728	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	150407138	CVXIKLGZMTZLGT-HRDPZVOISA-N	647.797	5.995	10	50	KKCA	
CC/C(C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O	4558567	BTBUHSGLHXIGRD-UHFFFAOYSA-O	661.869	6.154	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)Cc3ccc(F)cc3)c3cc(OC)ccc32)S1	8387038	WKGDQYPGAYGEOX-UHFFFAOYSA-N	573.689	5.278	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	100871587	CRISVXLZZARVPL-AJYIMBPMSA-N	567.733	5.477	10	50	KKCA	
CCOc1c(I)cc(I)cc1/C=C1/SC(=S)N(c2ccc(Br)c(Cl)c2)C1=O	150391908	GKNKGRAIWFCQTE-GIDUJCDVSA-N	706.590	7.116	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(OCC)cc32)S1	150440793	HSVBVVYGSQUAQP-UHFFFAOYSA-N	666.799	5.363	10	50	KKCA	
O=C1/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1ccccc1	150385018	XRBGWROUNIYSIL-VXLYETTFSA-N	660.287	8.337	10	50	KKCA	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1	150426362	VBROLCAYIWLTBK-OCEACIFDSA-N	728.896	5.713	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCC(C)C	100872744	JSJMSENEQRCEHL-IAGVPYNFSA-N	533.719	6.263	10	50	KKCA	
Cc1ccc(N=Nc2cc(C)ccc2NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1	239025281	BIRZYHLIKBKVLQ-UHFFFAOYSA-N	543.539	5.778	10	50	KKCA	
COc1ccc(N2CCN(C(=O)CC[C@H](C)[C@@H]3CC[C@@H]4[C@H]5[C@H](O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)CC2)cc1	334162365	RVTSKFQLHPMWKP-HUQDVKRQSA-N	566.827	5.751	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1Cl	2377935	CNNQIPNOUPFUDA-MYYYXRDXSA-N	532.090	6.911	10	50	KKCA	
CCOC(=O)N1CCc2c(sc(NCc3cc(OC)c(OC)cc3OC)c2C(=O)Nc2cc(OC)ccc2OC)C1	59731891	AIQJEIMZVOZSIB-UHFFFAOYSA-N	585.679	5.170	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100533539	XKVNODXOOMOKEA-JLKMOJGBSA-N	618.155	5.105	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229888664	YCMXOSYZKZBHEB-OJDZSJEKSA-N	603.646	6.476	10	50	KKCA	
COc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl	229975426	YWNOVVNONBTGKQ-RRQZXNHTSA-N	599.274	9.189	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S	9427421	MTTJFCGSDFTODV-SOSVVEOHSA-N	533.763	7.664	10	50	KKCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3c(C)cccc32)S1	100365290	VNXHNDZENRLFSU-UHFFFAOYSA-N	571.717	6.429	10	50	KKCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3c(C)cccc32)S1	100401708	JPIVBQDBSQTYBG-UHFFFAOYSA-N	570.670	5.418	10	50	KKCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	100893192	JCSIYBVQNNXVST-KJXVGZKYSA-N	535.488	6.329	10	50	KKCA	
CC(=O)[C@@H](/N=N/c1cc(Cl)c(-c2cc(Cl)c(/N=N/[C@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)cc2Cl)cc1Cl)C(=O)Nc1ccc(C)cc1C	150348898	GPWXTTPSHZOIKO-SHOFVKSGSA-N	754.502	10.561	10	50	KKCA	in-vitro
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(CN2c3ccc(OCC)cc3C(C)=CC2(C)C)c1	2473158	NCPUMWRRRNTKMC-UHFFFAOYSA-N	536.760	8.888	10	50	KKCA	
COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccc(Br)c1	2992431	IKRHRWUNYFASGL-XKZIYDEJSA-N	540.460	6.078	10	50	KKCA	
CC(C)(C)c1ccc([C@@H]2N(c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(C(C)(C)C)cc3)C23C(=O)c2ccccc2C3=O)cc1	150480466	HOXKLHYVVVYZIM-AMAPPZPBSA-N	671.837	9.510	10	50	KKCA	
Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc([N+](=O)[O-])ccc5C)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O	169712285	UUAPJWOCQIFNQR-DRRLGQBBSA-N	955.966	10.055	10	50	KKCA	
Cn1c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c([C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21	334163535	WFISUPAKBKJDOQ-MPQUPPDSSA-N	573.696	7.669	10	50	KKCA	
COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc4sc5c(c4c(=O)n3-c3ccccc3)CCCC5)c2C)cc1	1895186	OUJCLOAIAJEKRS-UHFFFAOYSA-N	583.735	6.495	10	50	KKCA	
Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1/N=N/c1ccc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)c2)cc1	169289634	CWWJGMXENHLBBV-ATXIYDNESA-N	892.906	5.889	10	50	KKCA	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC	229913189	GYLFYPQXGGXVBF-YPKYBTACSA-N	590.075	6.982	10	50	KKCA	
CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2	245246165	JOQOPTGQLOFDFJ-XQKNLLDYSA-N	557.577	6.067	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@@H]4CCC(C)(C)N(C(=O)c5cn6c7c(cc(F)cc7c5=O)CC[C@H]6C)C4)nn3)c2)n1	2325844076	YGXSNEASNSOHLS-ATIYNZHBSA-N	650.759	6.037	10	50	KKCA	
CCOC(=O)[C@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)C1	100840433	DARTZLKXTALGJD-KWAZPOIMSA-N	610.711	6.503	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)cc1	100871527	JGGNHRKYHOCIEO-ANYBSYGZSA-N	569.752	7.171	10	50	KKCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)ccc1OCC(C)C	2533193	HCHRHQRKAXNLMP-QQXSKIMKSA-N	517.720	7.026	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S	16730845	MHJDXJMPHPLCAO-KRXRYSOXSA-N	521.708	5.768	10	50	KKCA	
Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)cc1	100837415	MEJMRKCYSLDTTG-NVMPUMLXSA-N	584.745	8.213	10	50	KKCA	
CC(=O)[C@H](/N=N/c1ccc(-c2ccc(/N=N/[C@H](C(C)=O)C(=O)Nc3cc(C)c(Cl)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1cc(C)c(Cl)cc1C	150348901	BZEUYOGENKVTMW-UZDMHDHVSA-N	754.502	10.561	10	50	KKCA	
O=C1c2ccccc2C(=O)C1[C@H](Cc1ccccc1)C(=O)NCCCCCCCNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	150413144	CSICUJQBSUKDFJ-PXLJZGITSA-N	683.805	5.631	10	50	KKCA	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Cl)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	227021749	XKDLHQXYIQARTK-CHQNGUEUSA-N	574.032	6.582	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	229620444	QISJYVJCFSLULK-DTXPUJKBSA-N	547.557	6.290	10	50	KKCA	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1	229912311	RPDXZPJKOADMGC-QAXCHELISA-N	555.630	6.329	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4cccc(C(F)(F)F)c4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450886	WEOJWVDOMYVIDA-SJXDCSIJSA-N	651.707	5.471	10	50	KKCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)cc1C	8743686	NVFKDSMHXFVGRH-ULJHMMPZSA-N	507.681	5.874	10	50	KKCA	
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1	248244038	KQZBLPIXJVSYRH-REWPJTCUSA-N	510.204	7.257	10	50	KKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1	2302189	JPGDEMYYMWWEQP-ONUIUJJFSA-N	511.672	6.728	10	50	KKCA	
O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1cccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1	100306089	KNRXJDRHZHRIBB-UHFFFAOYSA-N	576.564	5.742	10	50	KKCA	
O=C1[C@@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F	100415458	PAEZAUXQWQKQKJ-ACRUOGEOSA-N	525.866	5.054	10	50	KKCA	
COc1cc(NC(=O)[C@H](/N=N/c2ccc(-c3ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl	150348893	CTCGHGAGCLXAHB-BPKFHIIDSA-N	752.055	9.308	10	50	KKCA	in-vitro
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c3c(C)cc(C)cc32)S1	150358971	QWYXZYXANQSBSA-RUZDIDTESA-N	712.871	6.412	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229922364	ROBGEQOZXICWJR-YPKYBTACSA-N	576.048	6.674	10	50	KKCA	
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1	257347469	IRGWFPQSVKCDEC-UHFFFAOYSA-N	583.582	7.276	10	50	KKCA	
O/C(=C(/N=N/c1ccc(Br)cc1)Sc1nnc(Cc2ccccc2)o1)c1ccc(OC(F)F)cc1	102265065	QWDPRJWIVJXGGB-YNCFLIIMSA-N	559.392	7.785	10	50	KKCA	
COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1OC	150400628	UCLSPXOSAJWTSE-HWIUFGAZSA-N	668.240	8.233	10	50	KKCA	
CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CSc3nc4scc(-c5ccccc5)c4c(=O)n3-c3ccccc3)c2C)c1	150471721	IRPQDRCIUMTBLM-UHFFFAOYSA-N	691.831	7.850	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	100893061	APBRDHFRKUOESZ-ANZZGNCFSA-N	543.552	6.784	10	50	KKCA	
Cc1cccc([C@@H]2C3(O[C@H](c4ccc(Br)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)c1	8435089	QYNGEDWXIHEQTF-SUYBVONHSA-N	577.430	6.496	10	50	KKCA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@H]2[C@H]1c1ccc(N2CCOCC2)cc1	8450948	FQUPZPYBZQXDJO-HGPVRDPISA-N	648.730	5.707	10	50	KKCA	
Nc1c(/N=N\c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/C=C\c3ccccc3)c(O)c12	101125988	PGUASTUWJJYYRX-NNARCDPGSA-N	570.561	5.115	10	50	KKCA	
CCCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	101130647	LJCPVYAGHUOAOY-HKOYGPOVSA-N	532.735	5.463	10	50	KKCA	
COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414408	VBRCLROKQWPASB-NRFANRHFSA-N	551.680	5.512	10	50	KKCA	
O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838529	NDTXIGNWCBMONH-USHMODERSA-N	618.180	7.618	10	50	KKCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c3ccccc32)c(C)c1	100872296	HHFCQCOPXYPXID-IZHYLOQSSA-N	548.089	5.714	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC	229952110	DOVCGDWFDCGJGR-YPKYBTACSA-N	576.048	6.674	10	50	KKCA	
CN(C)c1ccc([C@@H]2CC(c3c(O)nc4cc(Cl)ccc4c3-c3ccccc3)=NN2C(=S)NCc2ccccc2)cc1	239761273	CJKNPBBQRACVNS-PMERELPUSA-N	592.168	7.553	10	50	KKCA	
Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12	100048397	HKJKONMZMPUGHJ-BZHOXZENSA-N	572.537	5.360	10	50	KKCA	in-vitro
COc1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)c(Br)c3)SC2=S)cc1	150391830	QHJSZGNMJBETST-YDZHTSKRSA-N	652.373	7.043	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2cc(Br)ccc21	100893588	PINXVEHWBRVEBG-MRCUWXFGSA-N	549.943	6.801	10	50	KKCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC(=S)N1C[C@H]1CCCO1	101129758	QQIYVAMDEVBCIR-TTYLXTBDSA-N	526.481	5.682	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	227027024	DDNLMDFNYKTXIQ-DTXPUJKBSA-N	564.468	7.618	10	50	KKCA	
CC(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12	229614167	AGMABDXTFNTTOJ-CCDWMCETSA-N	521.922	6.381	10	50	KKCA	
COc1ccc(-c2c3c(c(-c4ccccc4)n2-c2ccc(S(N)(=O)=O)cc2)C(=O)c2ccccc2C3=O)cc1	822835	RHIVVAKNYJKOQM-UHFFFAOYSA-N	534.593	5.243	10	50	KKCA	
Cc1c(OCC(C)C)cccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(CC(C)C)C1=O	2533103	HFAWDCGFZJRVDK-QFEZKATASA-N	505.709	6.740	10	50	KKCA	
CN(C)c1ccc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1	8872991	UEVSDPZKYTWZQP-QFEZKATASA-N	658.929	6.687	10	50	KKCA	
O=C1C[C@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	217786803	LBMMFSKGSSXHGA-JOCHJYFZSA-N	594.572	5.280	10	50	KKCA	biogenic
CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](c2ccc(Cl)cc2)C12C(=O)c1ccccc1C2=O	230020299	NLHCVMVLPUXLBR-OYUWMTPXSA-N	510.977	5.321	10	50	KKCA	
CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S	16729686	SMYILVWTQXAINB-KQWNVCNZSA-N	509.653	5.184	10	50	KKCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100526033	XFGRLOAKGNAFFG-YVBHXKDBSA-N	622.574	5.750	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)cc1	229894509	DSJWGYMWASHEOL-DTXPUJKBSA-N	531.558	6.590	10	50	KKCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	16805267	GSNAYIMIJCJJON-WSLHGYQHSA-N	502.064	7.155	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)N(Cc4ccccc4)Cc4nc(O)c6ccccc6n4)CCC5)nn3)c2)n1	2325845059	YAPLZJKXHBWNBV-UHFFFAOYSA-N	707.799	5.502	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	100760169	KONJVISIWJNCQK-BPTDDQHESA-N	533.719	6.344	10	50	KKCA	
O=C1c2ccccc2C(=O)C12[C@H](c1ccccc1)N(c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccccc1	101759851	QGCBXNLGDUCARV-ZWXJPIIXSA-N	559.621	6.915	10	50	KKCA	
Cc1cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)c(C)n1-c1ccccc1	2087783	YHFCGMJZMRBKBG-LJQANCHMSA-N	539.726	6.955	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1F	2508725	UGODKZGOHNXWST-IWIPYMOSSA-N	519.623	6.462	10	50	KKCA	
Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c(C)c1	2688167	KDDVIQLHBBWPJX-BUVRLJJBSA-N	559.116	6.664	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21	16732228	SWCDNEMTHHTHSZ-HNENSFHCSA-N	505.459	5.741	10	50	KKCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1OC	2533014	QNHHUFWSJALLJJ-JLPGSUDCSA-N	505.665	6.090	10	50	KKCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1C	101129854	IAPRAERJQIARNB-QUPMIFSKSA-N	605.826	8.043	10	50	KKCA	
O=C1C[C@H](c2cccc(OCCc3ccc4c(c3)CCO4)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	217677132	ILOOSMBALVTUAC-JOCHJYFZSA-N	594.572	5.280	10	50	KKCA	biogenic
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OC	2194398	GOIRLBUVEFJCSJ-QQXSKIMKSA-N	527.671	6.266	10	50	KKCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S	16730666	DPWDSCAEQGAQQP-VHXPQNKSSA-N	507.681	5.440	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1	229608888	KHQDMADGRDSMNN-DTXPUJKBSA-N	530.023	6.965	10	50	KKCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn([C@]4(C(=O)N5CCN(c6nc(-c7ccccc7)c7ccccc7n6)CC5)CCN(C(=O)OC(C)(C)C)C4)nn3)c2)n1	2325848417	FREUMGXBVAKXON-VZUYHUTRSA-N	781.922	6.115	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Br)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1	1200262	GIXZZMYUHKRZEO-SETSBSEESA-N	581.393	6.327	10	50	KKCA	
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1	6298968	ZSQZLCLFRJRALB-XTYQMVRJSA-N	530.694	6.044	10	50	KKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S	100872210	KSDUIMAJNSFLKM-FDHBPBSMSA-N	535.735	6.077	10	50	KKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	100872853	OYRUIIUYOLCKRT-ZELGORGJSA-N	535.735	5.180	10	50	KKCA	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12	229893907	DVVAXMDLUKAOAV-NHKHRBQYSA-N	533.986	6.795	10	50	KKCA	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC	229913115	FBNXZXYRJJRPRL-OYUWMTPXSA-N	586.084	6.414	10	50	KKCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	100872011	HGFYCRYZVAVVNG-RQZHXJHFSA-N	614.189	6.492	10	50	KKCA	
Cc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4Cl)c4ccccc43)SC2=S)cc1	100872115	IRHMJCBWYUVZAO-VHXPQNKSSA-N	534.062	5.405	10	50	KKCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101128046	IBLGSDYNDYJJTB-HTETZYSCSA-N	580.779	6.424	10	50	KKCA	
O=C1[C@H]2[C@@H](c3cc(Br)ccc3O)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12	136636106	SWBPFEITFKORFY-ISJGIBHGSA-N	515.363	5.359	10	50	KKCA	
COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@@H]3C2)cc1	226813496	HASQRMQIBYLWSJ-XCZPVHLTSA-N	555.000	6.028	10	50	KKCA	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1	229897187	XQOBKQAMYHMHKR-JBOQNHBVSA-N	548.013	7.104	10	50	KKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	2374316	YBANCNBAMYPCLN-XYGWBWBKSA-N	505.709	6.884	10	50	KKCA	
O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1	2932828	NCFAKQJNOMKDOA-MLPAPPSSSA-N	539.192	6.342	10	50	KKCA	
COc1cccc(C(=O)[C@@H]2[C@H](c3cc(OC)ccc3OC)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1	227240741	YDYHRBAJFZULDI-CPCREDONSA-N	589.619	6.168	10	50	KKCA	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1	229913850	VOSIZXWBENCUJT-YPKYBTACSA-N	559.593	6.159	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc([N+](=O)[O-])c1	797204	KXBJGCSMHYJCPY-SETSBSEESA-N	563.949	5.987	10	50	KKCA	
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1	1200026	WGWHLCIEQCXDFM-QCDSWUKFSA-N	536.942	6.218	10	50	KKCA	
Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)c(Cl)c3)cc2Cl)cc1	3129997	MOZRRZQFSHWNCQ-UHFFFAOYSA-N	501.391	6.575	10	50	KKCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)SC1=S	101129921	GJZKVIGMPLNVQJ-HAVVHWLPSA-N	540.736	5.181	10	50	KKCA	
O=C1c2c(c3c(c4c2C2c5ccccc5C4c4ccccc42)C2c4ccccc4C3c3ccccc32)C(=O)[C@@H]2[C@@H]3C(=C4C5c6ccccc6C(c6ccccc65)[C@@H]4[C@@H]12)C1c2ccccc2C3c2ccccc21	216234090	ZOWAFPYMJMFZCL-NDYKNKEPSA-N	917.120	14.397	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1	34106187	NODIOTJRJTZFFJ-NLRVBDNBSA-N	511.672	6.730	10	50	KKCA	
O=C1c2c(c(-c3ccccc3)c3c4ccccc4c4ccccc4c3c2-c2ccccc2)C(=O)c2c1c(-c1ccccc1)c1c3ccccc3c3ccccc3c1c2-c1ccccc1	150662153	VCKPFVDTCYQJRA-UHFFFAOYSA-N	812.968	16.049	10	50	KKCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c1	2194403	SENGGFQUSSIXPE-NAZSJVEXSA-N	519.692	6.017	10	50	KKCA	
CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150624723	TYXQWYYTXRSJQA-AJBULDERSA-N	644.775	6.082	10	50	KKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	2367902	XLDCWXNKWRQCFP-AUFPJITRSA-N	505.709	6.964	10	50	KKCA	
Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2cccs2)cc1	100871834	ZRINJGVBGMQOSK-DIBXZPPDSA-N	532.694	7.488	10	50	KKCA	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nc4scc(-c5ccccc5)c4c(=O)n3-c3ccccc3)c2C)c1	150352283	YZWPTKJSHFGBJB-UHFFFAOYSA-N	663.777	7.070	10	50	KKCA	
CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)c(CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1O	238901112	LANBFRSMVUEKLE-QTEAWJPNSA-N	516.711	7.036	10	50	KKCA	
CCCC[C@H](CC)Cc1sc(C[C@@H](CC)CCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O	1776010863	DXKAGWWUCATEAS-HOTGVXAUSA-N	602.498	9.628	10	50	KKCA	
CN(C)c1cccc2c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)Cl)ccc(N(C)C)c12	2058470	HKYMMZCXSJOGMF-NRFANRHFSA-N	535.324	6.015	10	50	KKCA	
O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	103928889	JUOLCLNTCNALHM-QXXAYRJTSA-N	532.884	6.914	10	50	KKCA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	150364220	HKAYRHDTCPBZNS-WUGQJGQESA-N	674.222	7.158	10	50	KKCA