smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)C[C@@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1c(Cl)nc2sccn12	253408395	KREGYPVFEBRLPV-LJQANCHMSA-N	559.044	3.734	10	50	KHCA	
O=C(C[C@H](c1ccc(O)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217595013	MFVXJGQZCOQGHR-LJQANCHMSA-N	503.507	3.663	10	50	KHCA	biogenic
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O	11852727	YZAUWVNWSVWUBX-INIZCTEOSA-N	524.857	3.921	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCN(Cc5cccnc5)CC4)c4ccccc34)[C@H]21	253409427	LUUYIXMDUMJDIO-PMERELPUSA-N	520.637	3.528	10	50	KHCA	biogenic
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccc(N5CCCS5(=O)=O)cc4)c4ccccc34)[C@H]21	888090843	XDTZABGLQJYVGC-LJAQVGFWSA-N	555.660	3.967	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	138156298	CCVKOSDKZQOJNB-PWRODBHTSA-N	502.866	3.943	10	50	KHCA	
O=C(O)CCN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100762107	FAHQYNKSVNZSNN-FXBPSFAMSA-N	534.663	3.830	10	50	KHCA	
CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)c1	1203469	MYOPJSIIHSUAKD-OVCLIPMQSA-N	538.363	3.538	10	50	KHCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c3ccccc32)cc1	100837139	JKAUXSGRLYMIDY-LINNUKDLSA-N	551.646	3.599	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CCN(C)CC3)nc12	1464564	CNLGHFTWBXQFRL-TVJQZGFISA-N	505.669	3.717	10	50	KHCA	
COC(=O)C[C@@H](c1cc2ccc(C)cc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253623595	ACVUCSJMUCAIDX-DEOSSOPVSA-N	559.619	3.933	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1coc2ccc(Cl)cc2c1=O	409413456	DUURRHNCIGOENN-QGZVFWFLSA-N	525.941	3.971	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(NCCc3ccccc3)nc12	8915539	MLCZHACZMUUMPG-CYVLTUHYSA-N	508.625	3.724	10	50	KHCA	
COc1ccc(OCCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1	1775970865	FVAFOPWABJIPBY-LJAQVGFWSA-N	510.594	3.992	10	50	KHCA	
CN1C(=O)C(=Cc2cc(I)cc(I)c2OCc2ccccc2)C(=O)N(C)C1=O	108193109	CDYFYHAJBYALGA-UHFFFAOYSA-N	602.166	3.909	10	50	KHCA	
COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)c2ccccc12	217802283	SUYFJJUPIKZYCG-QFIPXVFZSA-N	525.561	3.854	10	50	KHCA	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(NCCCn3ccnc3)nc12	100840298	XSQJJAUCPBJMBY-CYVLTUHYSA-N	540.671	3.548	10	50	KHCA	
COC(=O)C[C@H](c1cccnc1N1CCCCC1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413760	HMQOEQUBYQMLLX-OAQYLSRUSA-N	507.587	3.597	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c4ccccc34)[C@@H]21	888105048	VOWFASZTQGXZPV-HSNRCERBSA-N	533.632	3.596	10	50	KHCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1	1198645	QHVWYXJHSYMRJA-UHFFFAOYSA-N	526.714	3.672	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2075642	DHTMBGXSBUWSME-ZGOFBEGVSA-N	565.692	3.670	10	50	KHCA	
CSCC[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21	247489266	AYKAMQICLVRIND-AYMMHLMVSA-N	539.835	3.835	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2912128	TYKFDBDENKKCGJ-GTWFGUSFSA-N	557.628	3.823	10	50	KHCA	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1OC	217621462	GRMFPPIMBTWIQA-LJQANCHMSA-N	577.586	3.983	10	50	KHCA	biogenic
COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(I)cc2)C(=O)c2ccccc2C1=O	245324901	BZWQMNQUEFAQPY-BDTNDASRSA-N	579.346	3.995	10	50	KHCA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	100871302	DTQCGFXJBPVHIR-FCQUAONHSA-N	553.662	3.847	10	50	KHCA	
O=C(Nc1ccccc1)N1CCN(CCN/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1	106910124	HWGNASSMHIQZDJ-YYADALCUSA-N	539.596	3.669	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2912124	TYKFDBDENKKCGJ-SJJVXOANSA-N	557.628	3.823	10	50	KHCA	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)c1	2954914	SQLAXWGDDLVCDV-CMISJSSVSA-N	524.646	3.949	10	50	KHCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	16156394	PFFRNIGVDQGIHR-UHFFFAOYSA-N	500.020	3.893	10	50	KHCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(I)c1OCC(=O)O	8443817	KCEGZVQTKYJNBO-PXNMLYILSA-N	550.305	3.658	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	95482976	KWJBPNILZMJZHI-VABKMULXSA-N	513.477	3.698	10	50	KHCA	
O=C1/C(=C\c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2	2252613	YVKLDOMXPBOVAG-FYJGNVAPSA-N	546.634	3.523	10	50	KHCA	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1	8858072	FSZUTJGPBQXVLU-QNGOZBTKSA-N	505.669	3.546	10	50	KHCA	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1	8858045	JATWULGNVLFCMJ-PGMHBOJBSA-N	505.669	3.546	10	50	KHCA	
COC(=O)C[C@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413827	KLFKWPAPPOQEDK-HSZRJFAPSA-N	613.627	3.988	10	50	KHCA	
CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)cc1	150343239	XDZURLVJQIQCCJ-VGOFMYFVSA-N	646.175	3.588	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2915620	XNCXIVLZBWRCND-XQJRBFNUSA-N	532.449	3.877	10	50	KHCA	
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2	162405077	DHYLGBJCEGEBGQ-QHIXFNMVSA-N	746.674	3.511	10	50	KHCA	
COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1ccnc2ccccc12	253400266	DUCWZYHHGGAONS-VWLOTQADSA-N	529.593	3.919	10	50	KHCA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	96298816	GSHJILBCVDCOQQ-KMDXXIMOSA-N	509.514	3.867	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	96298818	KSBGNRVXQHVCLN-KMDXXIMOSA-N	509.514	3.867	10	50	KHCA	
O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1	2325871675	USSTUDMCFOTGRL-PMERELPUSA-N	589.739	3.507	10	50	KHCA	
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	1803777	XFSLJGWHIRLFSJ-VXPUYCOJSA-N	502.017	3.933	10	50	KHCA	
O=C(C[C@@H](c1cccc(O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217599802	SCFKRCCXYIIOBI-IBGZPJMESA-N	503.507	3.663	10	50	KHCA	biogenic
CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccncc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O	245246848	PQXYMPXKSMRAQF-NJTBCWBZSA-N	518.639	3.921	10	50	KHCA	
COc1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C/c1sc3ccc(OC)cc3[n+]1CCCS(=O)(=O)O)S2	6162861	KTMSISMITPUNGF-UHFFFAOYSA-O	587.743	3.673	10	50	KHCA	
CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)cc1	245327759	QLGRXBMXJQLIQF-TUAOVVRQSA-N	509.562	3.952	10	50	KHCA	
COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)cc2OC)cc1	100836539	RWXYNSKDBYOZHV-YHSTUTQQSA-N	545.660	3.711	10	50	KHCA	
COc1ccc2c3c(n(NC(=O)c4c(O)nc5ccccc5c4O)c(=O)c2c1OC)-c1ccccc1C3=O	824764617	MWOBKSCEFXSCSH-UHFFFAOYSA-N	509.474	3.573	10	50	KHCA	biogenic
CCc1nnc(NC(=O)CCCN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)Nc4nnc(CC)s4)C3=O)SC2=S)s1	150592819	IZOGTMJCEJADRZ-FOCLMDBBSA-N	656.888	3.584	10	50	KHCA	
CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O	101410057	ATJCYSYHWGQAET-BUHFOSPRSA-N	516.639	3.867	10	50	KHCA	
CCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	21540240	HZMOOUCHJNGWFI-PGMHBOJBSA-N	505.669	3.546	10	50	KHCA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CC(=O)O)C3=O)c3cc(Br)ccc32)cc1	25581056	LHJZZJJHJSVKHO-ZCXUNETKSA-N	503.399	3.960	10	50	KHCA	
COC(=O)C[C@@H](c1cc2ccccc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253623982	XQYICEVQMBGLPI-QHCPKHFHSA-N	545.592	3.625	10	50	KHCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1cccs1	6226801	BCAZORPEYTZHDK-VOMPUTFMSA-N	532.485	3.688	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	100414263	CCVKOSDKZQOJNB-PCCBWWKXSA-N	502.866	3.943	10	50	KHCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)O	2948122	OSZMOTIILJKSQD-LZYBPNLTSA-N	517.332	3.594	10	50	KHCA	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	101677904	HDTSLBGIQUCEHM-LICLKQGHSA-N	578.359	3.607	10	50	KHCA	
O=C(O)c1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	217786417	JWRRCOMLFONYTK-LJQANCHMSA-N	531.517	3.656	10	50	KHCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2921139	QQULPSAKTJVJMD-GTWFGUSFSA-N	557.628	3.823	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8863630	KYDRIHZQXYQUSP-GJFKPFFXSA-N	500.624	3.654	10	50	KHCA	
COc1ccc(CN2C(=O)/C(=C\c3c(NCCCN4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1	101123869	SFIAJXNVHSULPM-HAVVHWLPSA-N	565.721	3.547	10	50	KHCA	
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(C(C)C)C3=O)CC2)cc1	1481300	BLSZQEMCLIPMAO-PGMHBOJBSA-N	521.668	3.639	10	50	KHCA	
COC(=O)C[C@H](c1cccc(Oc2ncccn2)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414381	UOVMUDWZYSLXOP-OAQYLSRUSA-N	517.538	3.794	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccccc1	2075708	NHZYVVBGMSDPAH-ZDQFFALBSA-N	505.640	3.653	10	50	KHCA	
COC(=O)C[C@@H](c1cc2ccccc2nc1N(C)C)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253403632	HHEGZCBSKBMCBW-VWLOTQADSA-N	572.662	3.985	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c4ccccc34)[C@@H]21	1775942527	YBZFOOYQTCSDBT-DRGJWEBESA-N	500.599	3.795	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC	217804377	DGGHZVYONZOBJD-IBGZPJMESA-N	547.560	3.975	10	50	KHCA	biogenic
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)cc1	100837135	JKAUXSGRLYMIDY-KYAFNBKBSA-N	551.646	3.599	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2912881	VEZPGYJFMYOSOM-FBHQFGEZSA-N	526.456	3.627	10	50	KHCA	
COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)cc2)cc1	13800965	LHEJPVRCHNGZTR-WELNBELASA-N	515.634	3.702	10	50	KHCA	
C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CCS(=O)(=O)O)C3=O)ccc2O1	2533630	PCLJWEZUOYANNR-MNAFEPAFSA-N	527.649	3.952	10	50	KHCA	
CN1[C@H]2CC[C@H]1CC(CNCc1cc(I)cc(I)c1O)C2	252523140	BYTXJPHZVXRFSZ-KBPBESRZSA-N	512.173	3.564	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(NC[C@H]3CCCO3)nc12	100886050	GZUVDZQHBVGVDH-LASGFXPTSA-N	536.635	3.724	10	50	KHCA	
CCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	25580965	JNVHZOUZCIVGOR-RCCKNPSSSA-N	521.668	3.559	10	50	KHCA	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)nc(OC)n1	100922842	OBTXGBGIDGTYBI-STZFKDTASA-N	522.587	3.630	10	50	KHCA	
CN1CCN(C(=O)C[C@H](c2ccsc2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217746800	XWLBPTPLUYRXSX-GOSISDBHSA-N	506.580	3.934	10	50	KHCA	biogenic
COC(=O)c1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc5c(c3)CCCN5C)C4=O)CC2)cc1	102704105	WTAZVPHRYQTCTL-UHFFFAOYSA-N	538.648	3.974	10	50	KHCA	
CSCC[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21	247489277	AYKAMQICLVRIND-FOUBCARRSA-N	539.835	3.835	10	50	KHCA	
Cc1c(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@H](C)C(=O)N2C3)n(C)c2c(C)cccc12	2100533383	MTJWQCRHPABLRH-KRBXDKNCSA-N	611.787	3.890	10	50	KHCA	
Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1	100884344	KBSGVGTYVCVDAO-ZHNJOBQTSA-N	561.733	3.705	10	50	KHCA	
CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)cc1	1200348	NLHUPPDLWUFYEN-OQLLNIDSSA-N	522.364	3.702	10	50	KHCA	
COc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2ccc(C)cc2)C1=O	100165100	HPVZYPBJZYRUBA-ZSOIEALJSA-N	560.129	3.674	10	50	KHCA	
COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253405982	IPVGZWMQCCXGOJ-RUZDIDTESA-N	532.593	3.799	10	50	KHCA	biogenic
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	96453889	GOJVYIANGUBDLN-ACRUOGEOSA-N	502.866	3.943	10	50	KHCA	
O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(I)cc1	100414966	DNTXTJGGRYDNDG-ACRUOGEOSA-N	549.320	3.986	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1cccs1	6226894	BCAZORPEYTZHDK-YWFITGJYSA-N	532.485	3.688	10	50	KHCA	
CN1CCN(C(=O)C[C@@H](c2ccc(O)cc2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217671986	UFMBMYHUOUDQTQ-FQEVSTJZSA-N	516.550	3.578	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1cccc(Oc2ncccn2)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414378	UOVMUDWZYSLXOP-NRFANRHFSA-N	517.538	3.794	10	50	KHCA	
Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1	100884341	KBSGVGTYVCVDAO-OLCUMFGGSA-N	561.733	3.705	10	50	KHCA	
COC(=O)C[C@@H](c1cc2cc(C)ccc2nc1O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253623684	GPCVSPZJDHGZBE-IBGZPJMESA-N	504.539	3.773	10	50	KHCA	biogenic
O=C(C[C@H](c1cccc(O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217599887	SCFKRCCXYIIOBI-LJQANCHMSA-N	503.507	3.663	10	50	KHCA	biogenic
COCCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128802	XNMYCXLFLPRPEK-PTGBLXJZSA-N	565.721	3.576	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1	245309140	BPKDILXPVPYCLA-VXNXHJTFSA-N	525.513	3.567	10	50	KHCA	
COC(=O)C[C@@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253403281	HBBQPYGAWQFLRT-KRWDZBQOSA-N	525.941	3.971	10	50	KHCA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	96298817	KSBGNRVXQHVCLN-HJOGWXRNSA-N	509.514	3.867	10	50	KHCA	
Cc1nn(-c2cccc(S(=O)(=O)O)c2)c(O)c1N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12	256006430	VGKHKXLKQJVMER-UHFFFAOYSA-N	504.502	3.654	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2921135	QQULPSAKTJVJMD-SJJVXOANSA-N	557.628	3.823	10	50	KHCA	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)SC1=S)Nc1ccc([N+](=O)[O-])cc1	150470149	NUESQMZFQYKMGQ-FMQUCBEESA-N	646.710	3.793	10	50	KHCA	
CCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	33248661	XDAZRQCRZULSGP-XDJHFCHBSA-N	512.060	3.896	10	50	KHCA	
COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253411534	OTGHTICUEUGIPR-FQEVSTJZSA-N	532.515	3.789	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18106820	WDRAATCJICGSLG-VABKMULXSA-N	513.477	3.698	10	50	KHCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NCCc1ccccc1	16730842	MSGGPZPDUXCOJM-FCQUAONHSA-N	503.605	3.757	10	50	KHCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	169680775	DNTXTJGGRYDNDG-HBMCJLEFSA-N	549.320	3.986	10	50	KHCA	
CCOC(=O)CN(CC(=O)OCC)Cc1c(O)ccc2c1Oc1c(ccc(O)c1CN(CC(=O)OCC)CC(=O)OCC)C21OC(=O)c2ccccc21	230402953	AWKMLDYACNCHOZ-UHFFFAOYSA-N	734.755	3.522	10	50	KHCA	in-vitro
COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	18249454	NKQBDCJKUPTWJP-RJGXRXQPSA-N	501.466	3.538	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2915618	XNCXIVLZBWRCND-RZXXJPOTSA-N	532.449	3.877	10	50	KHCA	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC	217804458	DGGHZVYONZOBJD-LJQANCHMSA-N	547.560	3.975	10	50	KHCA	biogenic
COc1ccc(N2CCN(C(=O)CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)CC2)cc1	1078011	UAMRFODILNDDRF-UHFFFAOYSA-N	506.839	3.770	10	50	KHCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1(O[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C1=O	100634827	PEILBUQASSSWGA-HBMCJLEFSA-N	502.866	3.943	10	50	KHCA	
CCOC(=O)[C@@H](C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1	2986756	XUZUOLGNORBJBM-QHCPKHFHSA-N	516.597	3.524	10	50	KHCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	101129731	RXQIUDLJDRSYBA-GUBFPNNNSA-N	526.621	3.836	10	50	KHCA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	96022188	ZQKKHJUJHVMAFY-HKOYGPOVSA-N	563.749	3.953	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2055756	ZAULZFKXBQTSRP-OKGRRGNVSA-N	518.683	3.711	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC	6226864	BAFRERBUBWOTGJ-YJADQXIJSA-N	556.482	3.635	10	50	KHCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl	1196279	AALBOCNXJJBRCW-UHFFFAOYSA-N	547.132	3.935	10	50	KHCA	
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCNC(=O)CCN2C(=O)/C(=C\c3ccccc3OC)SC2=S)C1=O	150417642	ZYFPZFAKRURCHV-QFFDILLMSA-N	670.860	3.819	10	50	KHCA	
CCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	33334583	UNUNXIVIVDXOCS-RCCKNPSSSA-N	505.669	3.546	10	50	KHCA	
CSCC[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	217517005	AYKAMQICLVRIND-IDVKNYFZSA-N	539.835	3.835	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(N(C)Cc3ccccc3)nc12	2508685	IGUNCZKJYARFDY-RGEXLXHISA-N	508.625	3.705	10	50	KHCA	
CCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	33402186	MZDOOTGTGPCRNU-OQKWZONESA-N	519.696	3.936	10	50	KHCA	
COc1ccc(CCN2C(=O)/C(=C/c3c(NC[C@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1OC	100737243	YWISJFZSNHUWMO-OSVNEOKWSA-N	552.678	3.747	10	50	KHCA	
CN1CCN(C(=O)C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217858553	UFCZDRHDIRELMI-FQEVSTJZSA-N	567.598	3.714	10	50	KHCA	biogenic
COc1ccc(CN2C(=O)/C(=C/c3c(NC[C@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1	2328994	LMMJVNNLGPWRMJ-RXWSAZGZSA-N	508.625	3.695	10	50	KHCA	
Cc1c(/C(=C2/C[C@H](C(C)C)C(=O)[C@@H](CN(CC(=O)O)CC(=O)O)[C@H]2C)c2ccccc2S(=O)(=O)O)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	504688719	HIEMKKVAUHDMPJ-WAKQNKNZSA-N	760.859	3.812	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(NCCCN3CCOCC3)nc12	39948100	QVVVVDNTNKRYPJ-HEHNFIMWSA-N	527.716	3.671	10	50	KHCA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O	101661011	TVOIALBOBYXRRD-BHDDXSALSA-N	532.892	3.952	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1	217693857	SSIDLTHLGXNJMH-NRFANRHFSA-N	560.603	3.890	10	50	KHCA	biogenic
COc1ccc(OCCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)cc1	1772500473	FVAFOPWABJIPBY-GDLZYMKVSA-N	510.594	3.992	10	50	KHCA	
CCN1/C(=C\C=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3C)n(CC)c2=O)Sc2ccc(OC)cc21	32609450	ASNUFGUMUZBIJP-VQHWRPIGSA-N	518.664	3.766	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c4ccccc34)[C@@H]21	888104666	IZSORHRICJRKER-QJTKOPTISA-N	547.659	3.986	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2920383	RLROIPQJSJNTAL-LJJBLSSYSA-N	556.482	3.635	10	50	KHCA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	16730067	BMJQCJCIAYBAAF-DQRAZIAOSA-N	511.625	3.679	10	50	KHCA	
O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(I)cc(I)c1O	100482112	ZKMUOYGGRAXPNM-SDQBBNPISA-N	566.520	3.716	10	50	KHCA	
COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	217873329	LIXCMPUAOIPFMC-SFHVURJKSA-N	563.559	3.680	10	50	KHCA	biogenic
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccncc2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	227250890	IDLJIICRYFXHEU-XDAJTCOGSA-N	548.665	3.930	10	50	KHCA	
CC(C)CN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	39729108	NIKDINOUBHIVDH-CJLVFECKSA-N	519.696	3.874	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	100591578	WTAOXJCUOZDKMC-GTWFGUSFSA-N	535.666	3.662	10	50	KHCA	
CN1CCN(C(=O)C[C@H](c2coc3ccccc3c2=O)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217857326	GISAJDWORJQDST-HXUWFJFHSA-N	568.582	3.979	10	50	KHCA	biogenic
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br	1213927	JQJWWDSHZOQCHD-LICLKQGHSA-N	501.333	3.674	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	13512879	GOJVYIANGUBDLN-PCCBWWKXSA-N	502.866	3.943	10	50	KHCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2369811	RXQIUDLJDRSYBA-FUNKKEAFSA-N	526.621	3.836	10	50	KHCA	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1OC	217929715	SQXFFIQGIRBZQZ-FQEVSTJZSA-N	590.629	3.899	10	50	KHCA	biogenic
O=C1/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1	8858088	PBXBAMFHKARIIT-FXBPSFAMSA-N	516.652	3.837	10	50	KHCA	
COC(=O)C[C@H](c1cc2ccccc2nc1N(C)C)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253403629	HHEGZCBSKBMCBW-RUZDIDTESA-N	572.662	3.985	10	50	KHCA	
COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c(C(C(C)=O)C(C)=O)c2)cc1	106288439	WCRLOJCKQAARGY-UHFFFAOYSA-N	546.623	3.567	10	50	KHCA	
COc1ccc(CCN2C(=O)/C(=C/c3c(NC[C@@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1OC	100737241	YWISJFZSNHUWMO-CEZZIEKDSA-N	552.678	3.747	10	50	KHCA	
COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCN(C)CC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)cc2c1	217670379	OFBBBBHCADDNLO-OAQYLSRUSA-N	597.624	3.723	10	50	KHCA	biogenic
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	33341285	KYTOKIZJVQHXIY-CJLVFECKSA-N	519.696	3.935	10	50	KHCA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128799	NWGYSQZPKHUPNG-LYBHJNIJSA-N	579.748	3.966	10	50	KHCA	
O=C(O)c1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	217786518	JWRRCOMLFONYTK-IBGZPJMESA-N	531.517	3.656	10	50	KHCA	biogenic
COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253405757	ILHHMJIMIBYVMI-HSZRJFAPSA-N	544.551	3.973	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	95482977	KWJBPNILZMJZHI-RJGXRXQPSA-N	513.477	3.698	10	50	KHCA	
COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253623802	MIBJRUFOFRIKEV-DEOSSOPVSA-N	575.618	3.634	10	50	KHCA	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCN3CCOCC3)nc12	100737437	HYHMJSIAXXRWNP-YQPBSLOJSA-N	535.695	3.709	10	50	KHCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccccc3)CC2)cc1	16182801	QJEOSDIDDYSGBP-UHFFFAOYSA-N	500.020	3.893	10	50	KHCA	
CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCOCCN=[N+]=[N-]	150338802	WXDPDERWOTZNLB-UHFFFAOYSA-N	778.938	3.853	10	50	KHCA	in-vitro
CCOc1cccc(CN2CC[C@H](N3CCN(c4ccccc4OC)CC3)[C@H](CCC(=O)OC)C2)c1O	206934302	UATNLWVFQWOLNF-VWNXMTODSA-N	511.663	3.765	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101106392	WDRAATCJICGSLG-YTFSRNRJSA-N	513.477	3.698	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(C)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101117302	IIMWVQCRKUTPNA-RBZQAINGSA-N	509.514	3.867	10	50	KHCA	
CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccco2)C1=O	245246473	MJWMREKMZDUMNW-RIEVBORMSA-N	508.600	3.514	10	50	KHCA	
O=C1/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1Cl	14356626	CGNPMTXKLMAARE-JGWKNBOWSA-N	505.042	3.645	10	50	KHCA	
COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1O	16671569	YARLZODWHLBFGN-ONNFQVAWSA-N	505.095	3.774	10	50	KHCA	
COC(=O)C[C@@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414268	RNAYXSIYZVOXLW-FQEVSTJZSA-N	519.554	3.610	10	50	KHCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)O)C2=O)c2ccccc21	16731974	FVZYABNJRFWIDC-XDOYNYLZSA-N	509.609	3.725	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6157355	OEDUVMFOBZMJBY-OCEWKHMESA-N	535.666	3.662	10	50	KHCA	
COC(=O)C[C@H](c1cc2cc(C)ccc2nc1O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253623685	GPCVSPZJDHGZBE-LJQANCHMSA-N	504.539	3.773	10	50	KHCA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100368904	SFAMNCNUVWXZQD-VABKMULXSA-N	513.477	3.698	10	50	KHCA	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	217725904	XLXAVJCMDTYKDZ-GOSISDBHSA-N	533.533	3.672	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1ccccc1Br)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253408449	KSXRYKJGTOOMTL-KRWDZBQOSA-N	502.361	3.974	10	50	KHCA	biogenic
C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1	20568988	PKHFUZHESBFWJW-CQSZACIVSA-N	502.549	3.693	10	50	KHCA	
O=S(=O)(O)c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1	100044664	IRPXADUBAQAOKL-QURGRASLSA-N	538.537	3.854	10	50	KHCA	endogenous,in-man
COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3/C=C3/SC(=S)N(C(C)C)C3=O)CC2)cc1	101130578	QSVXEOWYUWXXPD-PXLXIMEGSA-N	535.695	3.948	10	50	KHCA	
COC(=O)C[C@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253414638	YAXKRAABFKAGKD-HXUWFJFHSA-N	519.554	3.610	10	50	KHCA	
CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC)c(OC)c3)C(=O)NC2=S)cc1	2873443	NVRQPFBIIWTKTD-MHWRWJLKSA-N	552.390	3.929	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	217725822	XLXAVJCMDTYKDZ-SFHVURJKSA-N	533.533	3.672	10	50	KHCA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18053917	GSHJILBCVDCOQQ-HJOGWXRNSA-N	509.514	3.867	10	50	KHCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2cccnc2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	227250336	XHTUBOCAXFEDEN-MWVDVNALSA-N	548.665	3.930	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCc3ccc4c(c3)OCO4)nc12	2390584	XTFMMFUVCGJQMZ-QREGZJMFSA-N	536.635	3.724	10	50	KHCA	
CCOc1ccc(N(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	16425632	LTVTVZCMTXNKHQ-UHFFFAOYSA-N	527.618	3.777	10	50	KHCA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1	100149235	YSYZRNOQIPUGKR-HMMYKYKNSA-N	531.400	3.556	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(NCCCn3ccnc3)nc12	35190343	MTUWHRAEMSXLLB-CPNJWEJPSA-N	506.613	3.696	10	50	KHCA	
CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	87515682	XENOFQSJLSZEPN-LQKHFFDKSA-O	702.002	3.567	10	50	KHCA	in-vitro
COC(=O)C[C@@H](c1ccccc1Br)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413735	GVYVVSZHIYMVCO-KRWDZBQOSA-N	502.361	3.974	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c4ccccc34)[C@H]21	1775972373	YBZFOOYQTCSDBT-BATDWUPUSA-N	500.599	3.795	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2059974	CDNBMOAUSBKNKY-ASSGYOTOSA-N	533.650	3.570	10	50	KHCA	
COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1OC	16806756	LSQXVPKDDMJQAO-YVLHZVERSA-N	517.654	3.583	10	50	KHCA	
COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585937	NZMPOWXUJXMLQX-QHCPKHFHSA-N	589.645	3.605	10	50	KHCA	biogenic
Cc1c(/C(=C2/C[C@H](C(C)C)C(=O)[C@@H](CN(CC(=O)O)CC(=O)O)[C@@H]2C)c2ccccc2S(=O)(=O)O)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	504688720	HIEMKKVAUHDMPJ-WMOXVGQMSA-N	760.859	3.812	10	50	KHCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccncc2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	227250881	IDLJIICRYFXHEU-MWVDVNALSA-N	548.665	3.930	10	50	KHCA	
CCOC(=O)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1	169617000	VEQRMNHBAWMHTL-SMIHKQSGSA-N	509.514	3.867	10	50	KHCA	
COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)nc(OC)n1	1895806	INMRMZCFGLVDJX-UHFFFAOYSA-N	505.607	3.509	10	50	KHCA	
COc1ccc(/C=C2/SC(N3CCN(C(=O)CCN4C(=O)/C(=C\c5ccc6c(c5)OCO6)SC4=S)CC3)=NC2=O)cc1OC	150498534	XGSWWJUZZDTDOF-FEZYOMQXSA-N	652.776	3.839	10	50	KHCA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCS(=O)(=O)O)C3=O)c3cc(Br)ccc32)cc1	96021947	MULQKAKTJMBXLU-ZCXUNETKSA-N	553.481	3.764	10	50	KHCA	
CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)SC1=S	100872228	NESRWKDJCRXNPN-GYHWCHFESA-N	561.689	3.841	10	50	KHCA	
CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	1083084	UUWLGUNPUZAKHR-UHFFFAOYSA-N	537.266	3.767	10	50	KHCA	
COCCN1C(=O)/C(=C/c2c(NC3CC(C)(C)NC(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S	16700906	KZSVXGLEAIGCAF-WQRHYEAKSA-N	515.705	3.572	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1	101652383	PEILBUQASSSWGA-PCCBWWKXSA-N	502.866	3.943	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1	2916471	HPEGTJPUTJATIZ-FBHQFGEZSA-N	526.456	3.627	10	50	KHCA	
COC(=O)C[C@H](c1cccc(Oc2ncccn2)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253407369	JUWSLLZGPLQBAX-OAQYLSRUSA-N	517.538	3.794	10	50	KHCA	
Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2C)C1=O	1132374	LYAMPKQTFHXUFF-CPNJWEJPSA-N	500.418	3.734	10	50	KHCA	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O	8295160	JQYMGXZJTCOARG-UHFFFAOYSA-N	774.171	3.854	10	50	KHCA	biogenic,in-vivo
Cc1ccc(CN2C(=O)/C(=C/c3c(NCCCN4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1	100763167	OERUTXIFOXRCJS-QJOMJCCJSA-N	549.722	3.847	10	50	KHCA	
Cc1c(/C(=C2/C[C@H](C(C)C)C(=O)[C@H](CN(CC(=O)O)CC(=O)O)[C@@H]2C)c2ccccc2S(=O)(=O)O)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	504688718	HIEMKKVAUHDMPJ-JPQKPXPLSA-N	760.859	3.812	10	50	KHCA	
CCOC(=O)[C@H](C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1	4417298	XUZUOLGNORBJBM-HSZRJFAPSA-N	516.597	3.524	10	50	KHCA	
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(CC(C)C)C3=O)CC2)cc1	100762345	KHHKIFSNGPYXQO-JWGURIENSA-N	535.695	3.887	10	50	KHCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1	8834788	JWYYUVPXZQUKLL-PGMHBOJBSA-N	505.669	3.546	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	100591573	WTAOXJCUOZDKMC-SJJVXOANSA-N	535.666	3.662	10	50	KHCA	
O=C(O)CN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3I)cc2)SC1=S	2932771	RYIHRMGNQOGLPJ-DHDCSXOGSA-N	525.345	3.796	10	50	KHCA	
O=S(=O)(O)CCCN1/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21	4013474	LEHNIODEVBKCSR-UHFFFAOYSA-O	527.691	3.655	10	50	KHCA	
COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O	9360531	SYZADAOEBKRIPD-HKWRFOASSA-N	510.641	3.514	10	50	KHCA	
COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253623803	MIBJRUFOFRIKEV-XMMPIXPASA-N	575.618	3.634	10	50	KHCA	biogenic
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccc(OC)cc4)C[C@H]3C)c12	245309109	BEMKYKFFBFUIMO-GOSISDBHSA-N	508.619	3.830	10	50	KHCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc1	19912604	WHBGBEVNCRHNNL-CPNJWEJPSA-N	501.611	3.637	10	50	KHCA	
COC(=O)C[C@@H](c1cccnc1N1CCCCC1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413759	HMQOEQUBYQMLLX-NRFANRHFSA-N	507.587	3.597	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c4ccccc34)[C@@H]21	1775971988	RAMPJIFBDXEBLG-NEKDWFFYSA-N	508.578	3.600	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1	244646952	GSHJILBCVDCOQQ-VXNXHJTFSA-N	509.514	3.867	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1OC	2678738	QYRHTLJRINGOFA-QXHVWWCLSA-N	505.640	3.653	10	50	KHCA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O	11852726	YZAUWVNWSVWUBX-MRXNPFEDSA-N	524.857	3.921	10	50	KHCA	
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1	15822170	YHICMAPXDLCTJK-BOPFTXTBSA-N	500.248	3.711	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc(I)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1	8386579	OBSXPFFGNRSMHP-FDFHNCONSA-N	563.347	3.982	10	50	KHCA	
COc1cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)c(OC)cc1Cl	15768871	WNLZCMBMEDRNHQ-ONNFQVAWSA-N	511.712	3.500	10	50	KHCA	
Cc1cc(O)c([C@@H]2c3c(O)cc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c2c1C[C@@](C)(O)[C@@H](c1ccc(O)c(O)c1)O2	212702598	VWKAFYWVDIOMSL-PMFFMQSYSA-N	590.581	3.988	10	50	KHCA	in-vitro
CCc1c2c(cc(=O)n1C1CCN(Cc3ccc(C)cc3)CC1)N[N@@H+](c1nc3ccccc3s1)C2=O	669638695	QALRXLQBQWGLSW-UHFFFAOYSA-O	500.648	3.863	10	50	KHCA	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C	409268152	QQZDRWMSQRDGND-BKUYFWCQSA-N	515.522	3.702	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	245238637	XIGLDBCHPWVDID-CBHHGJGDSA-N	521.525	3.899	10	50	KHCA	aggregator
COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412513	RFTUDYTVYFBVEO-NRFANRHFSA-N	528.989	3.730	10	50	KHCA	biogenic
COC(=O)C[C@H](c1cc2ccc(OC)cc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253624017	ZFXAYVUBLPLJNN-XMMPIXPASA-N	575.618	3.634	10	50	KHCA	biogenic
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)ccc1OC(C)=O	101130728	AIRCXDQJFHQZPX-PIXWUVMMSA-N	577.703	3.824	10	50	KHCA	
O=C(C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217858120	AOGBJFLHOVZRKQ-LJQANCHMSA-N	554.555	3.799	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413126	TWHNZROMISWGDB-VWLOTQADSA-N	529.593	3.919	10	50	KHCA	biogenic
CCOc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)c1O	14993943	UATNLWVFQWOLNF-LADGPHEKSA-N	511.663	3.765	10	50	KHCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c([N+](=O)[O-])cc1OC	12436593	RFSXDSULVNWRNI-YBFXNURJSA-N	512.569	3.816	10	50	KHCA	
O=C1c2cccc(N3CCN(Cc4cc(Cl)ccc4O)CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2	15007418	XDQKXDWACLYQAV-UHFFFAOYSA-N	505.958	3.893	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2987423	KYDRIHZQXYQUSP-LWUPDDLQSA-N	500.624	3.654	10	50	KHCA	
O=C(O)CCCN1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	8872590	UBXAGPLBVVLGOW-SILNSSARSA-N	570.096	3.741	10	50	KHCA	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O	85427635	YKCWQPZFAFZLBI-UHFFFAOYSA-N	774.171	3.854	10	50	KHCA	aggregator,in-vivo
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	2070091	UIIOWDVPNXHSHN-QXHVWWCLSA-N	505.640	3.653	10	50	KHCA	
O=C(Cn1cc(/C=C2/C(=O)N=C(O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)Nc1ccccc1	13785729	SILCIYAAUKQBQS-MTJSOVHGSA-N	508.490	3.880	10	50	KHCA	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	217908184	SFIUKFRMFWTQMI-HXUWFJFHSA-N	517.534	3.966	10	50	KHCA	biogenic
COc1ccc2c3c(n(NC(=O)c4c[nH]c5ccc(F)cc5c4=O)c(=O)c2c1OC)-c1ccccc1C3=O	824519494	RYXHYVWCBHMSAB-UHFFFAOYSA-N	511.465	3.595	10	50	KHCA	
O=C(C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	230485659	MYCRYHRSFFVMPP-GOSISDBHSA-N	529.471	3.591	10	50	KHCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(=O)O)C2=O)cc(OC)c1OC	22171159	TXTKKXROTXGBKC-LDADJPATSA-N	502.570	3.641	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1	101652391	PEILBUQASSSWGA-PWRODBHTSA-N	502.866	3.943	10	50	KHCA	
COC(=O)C[C@@H](c1ccc(OCc2nccn2C)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413775	IJZQUVVRERKWFW-NRFANRHFSA-N	563.607	3.532	10	50	KHCA	
O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1	2325871676	USSTUDMCFOTGRL-SSEXGKCCSA-N	589.739	3.507	10	50	KHCA	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	224723328	NAEAGECPLDSEMC-YTFSRNRJSA-N	514.921	3.994	10	50	KHCA	
COC(=O)C[C@H](c1cc2ccccc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253623981	XQYICEVQMBGLPI-HSZRJFAPSA-N	545.592	3.625	10	50	KHCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2920379	RLROIPQJSJNTAL-CVGPFBNFSA-N	556.482	3.635	10	50	KHCA	
CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12	19954949	JFYQRVBFTIWYAP-UHFFFAOYSA-N	509.422	3.859	10	50	KHCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1	9358771	UDCVKOPLDSEUOA-JWGURIENSA-N	519.696	3.855	10	50	KHCA	
O=C1/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccc(Cl)cc1	14356616	MSGXBEWYXXQYLT-IJYGLTAASA-N	505.042	3.645	10	50	KHCA	
Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](CC(C)C)(C(=O)O)N[C@H]3c2cc(Br)ccc2O)c1	15276130	LQZJSBDQWABBNS-VKDGWMQASA-N	501.377	3.783	10	50	KHCA	
COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)cc1OC	1202626	QZZSUZWKZBQMJO-OQLLNIDSSA-N	505.346	3.681	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6226390	DFVDCDRRDXVETI-XOYGFPHKSA-N	556.482	3.635	10	50	KHCA	
COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	23634614	ONURFGGOQOWBJE-HMMYKYKNSA-N	508.625	3.723	10	50	KHCA	
COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCOCC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)cc2c1	217919188	LIPVJYNUWNICAO-HXUWFJFHSA-N	584.581	3.808	10	50	KHCA	biogenic
O=S(=O)(O)c1ccc2c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1	4546516	QTZMAXMJTAFVLL-QURGRASLSA-N	554.536	3.560	10	50	KHCA	
COc1cc(/C=C2\SC(=S)N(N)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl	220951951	ZBOPDVNJENZSHS-NVMNQCDNSA-N	619.512	3.665	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(C)cc1	2916519	MNSGDDFUNIDOQN-GTWFGUSFSA-N	519.667	3.962	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2059972	CDNBMOAUSBKNKY-OGRZUZBBSA-N	533.650	3.570	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCc3ccc4c(c3)OCO4)nc12	100762809	XTFMMFUVCGJQMZ-BYINCCNUSA-N	536.635	3.724	10	50	KHCA	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1	217829107	LHIDRPBFYKMUQZ-HXUWFJFHSA-N	547.560	3.975	10	50	KHCA	biogenic
CCOc1cccc(N2C(=O)/C(=C\c3cc(I)c(OCC)c(OC)c3)C(=O)NC2=S)c1	6573621	IVXPTCUQGHWBNL-SXGWCWSVSA-N	552.390	3.929	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2997142	VIYAWHWQLMZJCH-LJJBLSSYSA-N	556.482	3.635	10	50	KHCA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100717427	TVOIALBOBYXRRD-FKBYEOEOSA-N	532.892	3.952	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2075644	DHTMBGXSBUWSME-BIWBSIMWSA-N	565.692	3.670	10	50	KHCA	
COCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100642351	QCDVZYZPAOAAKX-NKFKGCMQSA-N	549.722	3.563	10	50	KHCA	
COC(=O)C[C@H](c1cc2ccc(C)cc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253623596	ACVUCSJMUCAIDX-XMMPIXPASA-N	559.619	3.933	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1ccnc2ccccc12	253400263	DUCWZYHHGGAONS-RUZDIDTESA-N	529.593	3.919	10	50	KHCA	biogenic
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OC	2854892	QJMQBDLFOQFLSO-OQLLNIDSSA-N	506.296	3.673	10	50	KHCA	
Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O	5520028	MQSXZQXHIJMNAF-UHFFFAOYSA-N	538.464	3.755	10	50	KHCA	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1	2918651	NSSXDMBTLLEPQO-CVGPFBNFSA-N	540.483	3.935	10	50	KHCA	
COc1cccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]23)c1O	248108434	MNQQJSUXXYLZJS-XZSZPMDUSA-N	525.561	3.707	10	50	KHCA	
CN1CCN(C(=O)C[C@H](c2cccc(O)c2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217771069	YCCZNJVPCXNIFL-HXUWFJFHSA-N	516.550	3.578	10	50	KHCA	biogenic
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2cccnc2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	227250342	XHTUBOCAXFEDEN-XDAJTCOGSA-N	548.665	3.930	10	50	KHCA	
CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccco2)C1=O	245247154	QPDKHCINUNUSBH-PNTFMKQHSA-N	508.600	3.514	10	50	KHCA	
Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cc(Br)ccc4O)N[C@](CC(C)C)(C(=O)O)[C@@H]3C2=O)c1	248106437	LQZJSBDQWABBNS-XHOYROJHSA-N	501.377	3.783	10	50	KHCA	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(I)c3)C(=O)NC2=S)cc1	22135257	UETTXSCAIAEQPT-XNTDXEJSSA-N	508.337	3.530	10	50	KHCA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)ccc1OC(C)=O	101130723	AIRCXDQJFHQZPX-JBDHCHCMSA-N	577.703	3.824	10	50	KHCA	
CC(=O)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21	1772715854	OITVYNLIELPNNX-LMTWLMQPSA-N	556.539	3.752	10	50	KHCA	
O=C(C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217858199	AOGBJFLHOVZRKQ-IBGZPJMESA-N	554.555	3.799	10	50	KHCA	biogenic
COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1OC	217811742	PGDQNBVPRVICOF-FQEVSTJZSA-N	590.629	3.899	10	50	KHCA	biogenic
O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)N1CCn2c(Cc3cccc(F)c3)nnc2C1	2325853686	ZCTDCQQWSOFQPE-UHFFFAOYSA-N	518.515	3.589	10	50	KHCA	
O=C(C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	230485617	MYCRYHRSFFVMPP-SFHVURJKSA-N	529.471	3.591	10	50	KHCA	
O=C1/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc2N1Cc1ccccc1	96021951	QIYVEBQVGZKBGM-RAJOGRCSSA-N	549.493	3.754	10	50	KHCA	
CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)cc1	245327760	QLGRXBMXJQLIQF-YRIIQKNPSA-N	509.562	3.952	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c4ccccc34)[C@H]21	1775971128	FZKZPNLADYIFQF-OUTSHDOLSA-N	522.605	3.990	10	50	KHCA	
COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	217873421	LIXCMPUAOIPFMC-GOSISDBHSA-N	563.559	3.680	10	50	KHCA	biogenic
COCCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c(C)cccn3c2=O)SC1=S	101129186	YCAMRKRABDMLDE-LTGZKZEYSA-N	556.113	3.831	10	50	KHCA	
CN1CCN(C(=O)C[C@@H](c2coc3ccccc3c2=O)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217857261	GISAJDWORJQDST-FQEVSTJZSA-N	568.582	3.979	10	50	KHCA	biogenic
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O	245311025	LQJBRCPEMVKYGQ-PISWEHOVSA-N	509.609	3.581	10	50	KHCA	
CCc1cc(-c2nn(CN3CCOCC3)c(C)c2-c2nc3ccccc3n2C)c(O)c(CN2CCOCC2)c1O	44459964	OXGGTOKOWJHDJN-UHFFFAOYSA-N	546.672	3.508	10	50	KHCA	biogenic
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	217715724	VDRCKWAOXPKYLL-LJQANCHMSA-N	546.576	3.587	10	50	KHCA	biogenic
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O	11852730	QXBUAONWTUYXQO-MRXNPFEDSA-N	524.857	3.921	10	50	KHCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O	22184933	SFKVWKAAWRCTTB-OVCLIPMQSA-N	506.296	3.679	10	50	KHCA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O	245256820	TVOIALBOBYXRRD-BDTNDASRSA-N	532.892	3.952	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c4ccccc34)[C@H]21	1775971987	RAMPJIFBDXEBLG-FIPFOOKPSA-N	508.578	3.600	10	50	KHCA	
COc1cccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]23)c1O	217514348	MNQQJSUXXYLZJS-DUXAABNJSA-N	525.561	3.707	10	50	KHCA	
COC(=O)C[C@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1coc2ccc(Cl)cc2c1=O	409413452	DUURRHNCIGOENN-KRWDZBQOSA-N	525.941	3.971	10	50	KHCA	
COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1	16719280	PZQJQLZXQGTVEI-HMMYKYKNSA-N	508.625	3.723	10	50	KHCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C(C)C)C3=O)c3ccccc32)cc1	1795441	SHJBJYYLZWZFHY-MRCUWXFGSA-N	509.609	3.828	10	50	KHCA	
O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(S(=O)(=O)O)cc2c1	72099665	XRBNWBONDUAVJJ-QURGRASLSA-N	554.536	3.560	10	50	KHCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	16713538	AEVVHZNLQCDCHY-STZPCZCHSA-N	504.678	3.533	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12	2390593	LAVIHNQMEDBNBU-OYKKKHCWSA-N	577.732	3.911	10	50	KHCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccccn2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	227250313	HOCXWTZDICZVGY-KPGYKUMBSA-N	548.665	3.930	10	50	KHCA	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCN4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1	100840474	NPWXSSDJNFZKDV-CLCOLTQESA-N	579.748	3.590	10	50	KHCA	
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1	105319465	KSGILHOVJSYPSP-YBEGLDIGSA-N	517.235	3.626	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12	2520570	OBIIUDOCSOFAGU-UCQKPKSFSA-N	563.705	3.663	10	50	KHCA	
COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414163	QALYLKVFJMMCFX-HSZRJFAPSA-N	589.645	3.605	10	50	KHCA	
CCOC(=O)c1oc2c(CN3CCN(CCO)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1	22854535	IRKPCWCTALNLAP-UHFFFAOYSA-N	537.638	3.624	10	50	KHCA	biogenic
COc1ccccc1OCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1775970858	FFDZNERSFZLKGM-LJAQVGFWSA-N	510.594	3.992	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1	217829028	LHIDRPBFYKMUQZ-FQEVSTJZSA-N	547.560	3.975	10	50	KHCA	biogenic
CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	1744260	HBVSJJASGJZRJA-MRCUWXFGSA-N	509.609	3.830	10	50	KHCA	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)SC1=S)Nc1ccccc1[N+](=O)[O-]	150472710	MHZKUTKYISUHJG-FMQUCBEESA-N	646.710	3.793	10	50	KHCA	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O	8035172	IYZXGLGVLYBKAI-UHFFFAOYSA-N	774.171	3.854	10	50	KHCA	
O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	16730768	MWRPMLGZARQCLL-VXPUYCOJSA-N	516.000	3.762	10	50	KHCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1	100871320	VTLYAPQSPYIRQU-FCQUAONHSA-N	539.635	3.897	10	50	KHCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc(I)c1OCC(=O)O	8443777	KFDWUUAFMGLWFF-PXNMLYILSA-N	551.293	3.868	10	50	KHCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCCOc1ccccc1C	2947294	LDIAHJGQBINDSH-UHFFFAOYSA-N	505.390	3.528	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c4ccccc34)[C@H]21	888105058	VOWFASZTQGXZPV-ICYRDHFCSA-N	533.632	3.596	10	50	KHCA	
COc1cc(Br)c(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC	100280459	ZAVDJNNFNNPXTO-QPEQYQDCSA-N	529.128	3.532	10	50	KHCA	
CC(C)N(C)C1CCN(Cc2cc(I)cc(I)c2O)CC1	252569026	VUPALXOCZDTMSH-UHFFFAOYSA-N	514.189	3.906	10	50	KHCA	
COC(=O)C1CCN(C(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)CC1	1775968438	GIMXLELENSISOT-MHZLTWQESA-N	500.599	3.590	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2075688	ZGMSUUSKYIQLNK-CMISJSSVSA-N	548.709	3.719	10	50	KHCA	
COCCCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S	2390579	ALOCFXHBSMSYSS-NDENLUEZSA-N	524.624	3.581	10	50	KHCA	
Cc1c(C=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3	2080958730	XDYLHJHSGUUSHU-UHFFFAOYSA-N	515.541	3.644	10	50	KHCA	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O	6830021	RTLULCVBFCRQKI-UHFFFAOYSA-N	637.439	3.517	10	50	KHCA	in-vitro
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)CC2)cc1	6296253	FOBWUPJWOLPFMK-NMWGTECJSA-N	593.731	3.876	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1OC	217621376	GRMFPPIMBTWIQA-IBGZPJMESA-N	577.586	3.983	10	50	KHCA	biogenic
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1	4261846	JZGWEIPJUAIDHM-QURGRASLSA-N	538.537	3.854	10	50	KHCA	endogenous,in-man
COc1ccc(CN2C(=O)/C(=C\c3c(NCCCn4ccnc4)nc4ccccn4c3=O)SC2=S)cc1	5357452	PFUIUFWBTOOKKU-RCCKNPSSSA-N	532.651	3.803	10	50	KHCA	
COc1ccc(CC(=O)Nn2c3c(c4ccc(OC)c(OC)c4c2=O)C(=O)c2ccccc2-3)cc1OC	824603019	ZFSBMKJBCMRIJW-UHFFFAOYSA-N	500.507	3.560	10	50	KHCA	biogenic
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	16730749	URBHIMVMIDZHDX-VXPUYCOJSA-N	502.017	3.933	10	50	KHCA	
O=C1[C@@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	100414267	CCVKOSDKZQOJNB-ACRUOGEOSA-N	502.866	3.943	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101104259	SFAMNCNUVWXZQD-YTFSRNRJSA-N	513.477	3.698	10	50	KHCA	
O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	22170779	RYWZZPRMWIIAGC-ZSOIEALJSA-N	501.361	3.614	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101076094	KWJBPNILZMJZHI-YTFSRNRJSA-N	513.477	3.698	10	50	KHCA	
CN1CCN(C(=O)C[C@@H](c2ccsc2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217746877	XWLBPTPLUYRXSX-SFHVURJKSA-N	506.580	3.934	10	50	KHCA	biogenic
CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(OC)cc3)C4=O)CC2)c1O	55090428	RKRWNAMWEZFZMR-UHFFFAOYSA-N	501.583	3.918	10	50	KHCA	
COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)c2ccccc12	217802363	SUYFJJUPIKZYCG-JOCHJYFZSA-N	525.561	3.854	10	50	KHCA	biogenic
COCCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	101130553	IMZTWMHIECPTGZ-CAPFRKAQSA-N	542.086	3.522	10	50	KHCA	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	217757203	JPRYVLJWKNNBMN-IBGZPJMESA-N	574.586	3.610	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253405758	ILHHMJIMIBYVMI-QHCPKHFHSA-N	544.551	3.973	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100527137	CKPIWZTWOTUCQN-FGGAIWKESA-N	526.456	3.627	10	50	KHCA	
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	217770960	HQDLGSAMTUPRFQ-LJQANCHMSA-N	576.602	3.596	10	50	KHCA	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCCCn3ccnc3)nc12	9327431	MTUWHRAEMSXLLB-UYRXBGFRSA-N	506.613	3.696	10	50	KHCA	
O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc([N+](=O)[O-])cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1	95736031	NHYIWNJJZPFRTF-OGGGYYITSA-N	778.646	3.885	10	50	KHCA	
COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253402073	GADBOTMZTVBFLM-NDEPHWFRSA-N	644.725	3.765	10	50	KHCA	
COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1	217693943	SSIDLTHLGXNJMH-OAQYLSRUSA-N	560.603	3.890	10	50	KHCA	biogenic
C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1	20568990	PKHFUZHESBFWJW-AWEZNQCLSA-N	502.549	3.693	10	50	KHCA	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	217715656	VDRCKWAOXPKYLL-IBGZPJMESA-N	546.576	3.587	10	50	KHCA	biogenic
COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)cc2)cc1	9348362	LHEJPVRCHNGZTR-KJUNVAOASA-N	515.634	3.702	10	50	KHCA	
CN1CCCc2cc(CNC(=O)c3ccc(CN4CCN(C56CC7CC(CC(C7)C5)C6)CC4)[nH]c3=O)ccc21	20777990	QXMPMIMJTVIESH-UHFFFAOYSA-N	529.729	3.774	10	50	KHCA	
O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	16805361	LTKGPRUPJDKBKH-VXPUYCOJSA-N	516.000	3.762	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2075686	ZGMSUUSKYIQLNK-DBXPASCUSA-N	548.709	3.719	10	50	KHCA	
COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253405989	IPVGZWMQCCXGOJ-VWLOTQADSA-N	532.593	3.799	10	50	KHCA	biogenic
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1Cl	1197234	IKTXXKXVLLGGOF-UHFFFAOYSA-N	526.714	3.672	10	50	KHCA	
COC(=O)C[C@H](c1ccccc1Br)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413736	GVYVVSZHIYMVCO-QGZVFWFLSA-N	502.361	3.974	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCN(C)CC3)nc12	1464562	CNLGHFTWBXQFRL-RWZYYMRUSA-N	505.669	3.717	10	50	KHCA	
CN1CCN(C(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217828434	GWSIMFXBBVKYKT-IBGZPJMESA-N	544.560	3.602	10	50	KHCA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101099856	KSBGNRVXQHVCLN-RBZQAINGSA-N	509.514	3.867	10	50	KHCA	
COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253403282	HBBQPYGAWQFLRT-QGZVFWFLSA-N	525.941	3.971	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414165	QALYLKVFJMMCFX-QHCPKHFHSA-N	589.645	3.605	10	50	KHCA	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N\c3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1	85534005	JZGWEIPJUAIDHM-DQRAZIAOSA-N	538.537	3.854	10	50	KHCA	
O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	100840302	HOEOYPBHMQJGBA-VZCXRCSSSA-N	576.741	3.912	10	50	KHCA	
CCOC(=O)C[C@@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1cccc([N+](=O)[O-])c1	12413214	KHFAOKSEIIDXEN-HXUWFJFHSA-N	517.450	3.703	10	50	KHCA	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O	245247581	WOEMZIORWGKCNL-XDAJTCOGSA-N	530.675	3.790	10	50	KHCA	
O=C1/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1Cl	14356624	CGNPMTXKLMAARE-ORIGZDJFSA-N	505.042	3.645	10	50	KHCA	
COC(=O)C[C@@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253414637	YAXKRAABFKAGKD-FQEVSTJZSA-N	519.554	3.610	10	50	KHCA	
O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	16730649	JLNRNDPZNJUALJ-VXPUYCOJSA-N	516.000	3.762	10	50	KHCA	
Oc1c(I)cc(I)cc1CN1CCC(CN2CCCC2)CC1	252527893	DPNLTZINOKURDK-UHFFFAOYSA-N	526.200	3.909	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100368915	SFAMNCNUVWXZQD-RJGXRXQPSA-N	513.477	3.698	10	50	KHCA	
CCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	33402302	ZZZRRSLLBHPBBF-CJLVFECKSA-N	519.696	3.936	10	50	KHCA	
COCCCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	101130551	PIFQAPPCUBXCDR-HEHNFIMWSA-N	556.113	3.912	10	50	KHCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	18116706	IZPDMSVRORGIJJ-HBMCJLEFSA-N	502.866	3.943	10	50	KHCA	
COCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	100763729	FFPKXDLXMSTTFX-NDENLUEZSA-N	524.624	3.581	10	50	KHCA	
COC(=O)C[C@@H](c1cccc(Oc2ncccn2)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253407368	JUWSLLZGPLQBAX-NRFANRHFSA-N	517.538	3.794	10	50	KHCA	
CN1CCN(C(=O)C[C@@H](c2ccccc2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217908370	NMBCLOLTTOKAKA-FQEVSTJZSA-N	500.551	3.873	10	50	KHCA	biogenic
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100717435	TVOIALBOBYXRRD-FDFHNCONSA-N	532.892	3.952	10	50	KHCA	
O=S(=O)(O)c1ccc2c(N=Nc3c(O)cc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1	257373212	QTZMAXMJTAFVLL-UHFFFAOYSA-N	554.536	3.560	10	50	KHCA	
COC(=O)C[C@@H](c1cc2ccc(OC)cc2nc1O)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253624016	ZFXAYVUBLPLJNN-DEOSSOPVSA-N	575.618	3.634	10	50	KHCA	biogenic
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccc(N5CCCS5(=O)=O)cc4)c4ccccc34)[C@@H]21	888090842	XDTZABGLQJYVGC-GDLZYMKVSA-N	555.660	3.967	10	50	KHCA	
CN(C)CCN1CCN(c2cccc(NC(=O)c3cc(F)cc4c(=O)c5cc(F)ccc5[nH]c34)c2)CC1	1875391468	FWRWGIZVLAFBQO-UHFFFAOYSA-N	505.569	3.895	10	50	KHCA	
O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217627394	XUAILXMJNBUMJP-GOSISDBHSA-N	531.517	3.686	10	50	KHCA	biogenic
CCc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	229885371	QLGRXBMXJQLIQF-OKUYAMHMSA-N	509.562	3.952	10	50	KHCA	
O=C1/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2	1474214	SLHMTPMAAJMFFP-DEDYPNTBSA-N	506.609	3.815	10	50	KHCA	
COc1ccc2c3c(n(NC(=O)CCCCCn4c(O)nc5ccccc5c4=O)c(=O)c2c1OC)-c1ccccc1C3=O	824764597	KVWCWYPSVKKIJP-UHFFFAOYSA-N	580.597	3.976	10	50	KHCA	biogenic
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	2289962	DFULOXYWJWUBJJ-DBRLUCFCSA-N	511.650	3.936	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(C)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100435210	IIMWVQCRKUTPNA-KMDXXIMOSA-N	509.514	3.867	10	50	KHCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	16713536	AEVVHZNLQCDCHY-JFPYRBRCSA-N	504.678	3.533	10	50	KHCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1	100861887	XFZYNHWQUNCUMH-JWGURIENSA-N	535.695	3.555	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2920500	BELMCTIVVCWBDN-MFUBYVTQSA-N	586.508	3.644	10	50	KHCA	
COCCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	101130657	FUFZECYYHNWUDS-HAVVHWLPSA-N	565.721	3.576	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2055758	ZAULZFKXBQTSRP-MBXGISOLSA-N	518.683	3.711	10	50	KHCA	
COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585936	NZMPOWXUJXMLQX-HSZRJFAPSA-N	589.645	3.605	10	50	KHCA	biogenic
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c4ccccc34)[C@@H]21	1775942374	FZKZPNLADYIFQF-PWUYWRBVSA-N	522.605	3.990	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(I)cc1	100414965	DNTXTJGGRYDNDG-PCCBWWKXSA-N	549.320	3.986	10	50	KHCA	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O	245313006	YVZIMSNIGZLLKR-XDAJTCOGSA-N	530.675	3.790	10	50	KHCA	
COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1c(Cl)nc2sccn12	253408391	KREGYPVFEBRLPV-IBGZPJMESA-N	559.044	3.734	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(C)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100435200	IIMWVQCRKUTPNA-HJOGWXRNSA-N	509.514	3.867	10	50	KHCA	
O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1(O[C@H]2c2ccc(I)cc2)C(=O)c2ccccc2C1=O	101107337	OBSXPFFGNRSMHP-BDTNDASRSA-N	563.347	3.982	10	50	KHCA	
O=C1[C@@H]2[C@H](c3ccc(I)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1	8386576	OBSXPFFGNRSMHP-FKBYEOEOSA-N	563.347	3.982	10	50	KHCA	
CN1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217828352	GWSIMFXBBVKYKT-LJQANCHMSA-N	544.560	3.602	10	50	KHCA	biogenic
COC(=O)C1CCN(C(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)CC1	1775968423	GIMXLELENSISOT-HHHXNRCGSA-N	500.599	3.590	10	50	KHCA	
COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCN(C)CC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)cc2c1	217670289	OFBBBBHCADDNLO-NRFANRHFSA-N	597.624	3.723	10	50	KHCA	biogenic
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	217757283	JPRYVLJWKNNBMN-LJQANCHMSA-N	574.586	3.610	10	50	KHCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8407525	DFVDCDRRDXVETI-YJADQXIJSA-N	556.482	3.635	10	50	KHCA	
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1OC	217929800	SQXFFIQGIRBZQZ-HXUWFJFHSA-N	590.629	3.899	10	50	KHCA	biogenic
COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	217791187	RJIXYSVXANPSMB-GOSISDBHSA-N	561.543	3.695	10	50	KHCA	biogenic
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	1809818	IQFNFTYABSDVHB-VXPUYCOJSA-N	502.017	3.933	10	50	KHCA	
O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1	257355004	IRPXADUBAQAOKL-UHFFFAOYSA-N	538.537	3.854	10	50	KHCA	
CC(C)CN1C(=O)/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC1=S	101128592	MDUIFFFSLADYQB-OEAKJJBVSA-N	563.705	3.603	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(NC[C@@H]3CCCO3)nc12	100886047	GZUVDZQHBVGVDH-RYFGYPJOSA-N	536.635	3.724	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2916332	YUCYOVALJFQVRQ-FCKOQQNDSA-N	569.525	3.693	10	50	KHCA	
COC(=O)C[C@@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253404708	HXXKDVNFLTUQBB-QHCPKHFHSA-N	613.627	3.988	10	50	KHCA	
CC(C)(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	2301362	KTGMAWQFCIDFIB-MHWRWJLKSA-N	501.333	3.876	10	50	KHCA	
C[C@@]1(C(=O)NCc2cccnc2)Cn2nc(-c3ccccc3)cc2C(=O)N1Cc1ccc(N2CCOCC2)cc1	1875387661	RJNNHMLTCJHHRQ-HKBQPEDESA-N	536.636	3.513	10	50	KHCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1Br	1198685	JFLLTLBEFPONCW-GZTJUZNOSA-N	533.400	3.621	10	50	KHCA	
CCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128786	WSDMGVFCIGSGSY-OQKWZONESA-N	535.695	3.949	10	50	KHCA	
COc1cccc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c1	217880249	OCJOSHCWTOQTMG-NRFANRHFSA-N	530.577	3.881	10	50	KHCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100527133	CKPIWZTWOTUCQN-VOSMRYOYSA-N	526.456	3.627	10	50	KHCA	
COC(=O)C[C@H](c1ccc2ncccc2c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413125	TWHNZROMISWGDB-RUZDIDTESA-N	529.593	3.919	10	50	KHCA	biogenic
CNC(=O)Cc1csc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	888090508	DXAZHOPEEVYBIL-SANMLTNESA-N	528.638	3.562	10	50	KHCA	
CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O	245247156	QRDCMAVLQDFTAH-NJTBCWBZSA-N	518.639	3.921	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccccc1	2075706	NHZYVVBGMSDPAH-QKSFETHESA-N	505.640	3.653	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	2918655	NSSXDMBTLLEPQO-LJJBLSSYSA-N	540.483	3.935	10	50	KHCA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O	11852731	QXBUAONWTUYXQO-INIZCTEOSA-N	524.857	3.921	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc(I)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccccc1	101107338	OBSXPFFGNRSMHP-BHDDXSALSA-N	563.347	3.982	10	50	KHCA	
COc1cccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]32)c1O	248108450	MNQQJSUXXYLZJS-ZRIOWSNCSA-N	525.561	3.707	10	50	KHCA	
C/C(NCCN1CCN(C(=O)c2ccccc2)CC1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	719685	ZITLIDFQXOGZKH-HEHNFIMWSA-N	542.587	3.883	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2911694	MSSGWWZBGCOYMZ-MFUBYVTQSA-N	586.508	3.644	10	50	KHCA	
CCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c2=O)SC1=S	100858255	YMSMALFMQBLILD-HAHDFKILSA-N	563.705	3.665	10	50	KHCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)c(OC)c1	16729764	HTYHKXPPBCYQHY-DQRAZIAOSA-N	511.625	3.917	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	217908102	SFIUKFRMFWTQMI-FQEVSTJZSA-N	517.534	3.966	10	50	KHCA	biogenic
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	217770876	HQDLGSAMTUPRFQ-IBGZPJMESA-N	576.602	3.596	10	50	KHCA	biogenic
COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC	217666673	LEHTXWYFBCIEMU-HXUWFJFHSA-N	560.603	3.890	10	50	KHCA	biogenic
Cc1cc(N(CCO)CCO)ccc1C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl	3877387	DFDZPXSITVUUKS-UHFFFAOYSA-N	513.078	3.719	10	50	KHCA	
COC(=O)C[C@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253404703	HXXKDVNFLTUQBB-HSZRJFAPSA-N	613.627	3.988	10	50	KHCA	
O=C1/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccc(Cl)cc1	14356614	MSGXBEWYXXQYLT-RAJOGRCSSA-N	505.042	3.645	10	50	KHCA	
COc1ccccc1OCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1772500460	FFDZNERSFZLKGM-GDLZYMKVSA-N	510.594	3.992	10	50	KHCA	
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C\c1ccc(O)c2c1[C@@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)OC)[C@H](c1ccc(O)c(O)c1)O2	1083803570	DHYLGBJCEGEBGQ-MMRWITTPSA-N	746.674	3.511	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1OC	2678736	QYRHTLJRINGOFA-LBKCIFGTSA-N	505.640	3.653	10	50	KHCA	
CNC(=O)Cc1csc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1	888090507	DXAZHOPEEVYBIL-AREMUKBSSA-N	528.638	3.562	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2062316	OEDUVMFOBZMJBY-MKWGYRPRSA-N	535.666	3.662	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	3001867	DFUGCXJRIHMKMU-RWTNITNYSA-N	586.508	3.644	10	50	KHCA	
Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cc(Br)ccc4O)N[C@@](CC(C)C)(C(=O)O)[C@@H]3C2=O)c1	15276128	LQZJSBDQWABBNS-AZXNSQLWSA-N	501.377	3.783	10	50	KHCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC	15885229	QFFNDHIYOFNZKI-LDADJPATSA-N	502.570	3.641	10	50	KHCA	
COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc(I)c1OCC(=O)O	59735942	KQQKEWODUBMJRU-AWNIVKPZSA-N	556.696	3.923	10	50	KHCA	
CCOC(=O)[C@H](C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc3c(c2nc1O)C(=O)c1ccccc1C3=O	100721446	LSEPRKFIWQGXIK-FQEVSTJZSA-N	588.370	3.728	10	50	KHCA	
CC(C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	20841753	JPCIAZOJXHMLSI-PGMHBOJBSA-N	505.669	3.626	10	50	KHCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)O)C3=O)c3ccccc32)c(C)c1	16731977	AZKZKZXYJNYZAP-DQRAZIAOSA-N	509.609	3.725	10	50	KHCA	
COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	217791087	RJIXYSVXANPSMB-SFHVURJKSA-N	561.543	3.695	10	50	KHCA	biogenic
CC(C)COC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCC(C)C)C2=O)SC1=S	100736089	KTVAEVWOBVNVBU-ISLYRVAYSA-N	546.758	3.877	10	50	KHCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC(=S)N1CCS(=O)(=O)O	101129902	CULPOYNTOOOYIX-HAVVHWLPSA-N	618.784	3.803	10	50	KHCA	
CN1CCN(C(=O)C[C@H](c2ccccc2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217908294	NMBCLOLTTOKAKA-HXUWFJFHSA-N	500.551	3.873	10	50	KHCA	biogenic
COc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)[C@H]2C[C@H](n3cc(-c4cc(C(F)(F)F)nn4C)nn3)CN2C(=O)OC(C)(C)C)cc1	2325879697	DOZKYPDURRWXPF-AZXNSQLWSA-N	616.645	3.746	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12	12614300	PNVFUMBYIWUAGY-XMHGGMMESA-N	512.060	3.814	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	2285405	JSRMECGTBAKOMJ-SJJVXOANSA-N	535.666	3.662	10	50	KHCA	
COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253411536	OTGHTICUEUGIPR-HXUWFJFHSA-N	532.515	3.789	10	50	KHCA	
COC(=O)C[C@H](c1ccc(OCc2nccn2C)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413776	IJZQUVVRERKWFW-OAQYLSRUSA-N	563.607	3.532	10	50	KHCA	
COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	8684194	YBJNRSZNDOOYKC-PTGBLXJZSA-N	592.703	3.752	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC	217666586	LEHTXWYFBCIEMU-FQEVSTJZSA-N	560.603	3.890	10	50	KHCA	biogenic
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)C(=O)N=C2O)cc1	8997577	KLYTTZWDDHQWJC-KOEQRZSOSA-N	500.555	3.810	10	50	KHCA	
COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	217899384	VFNJICNZYKDOCP-SFHVURJKSA-N	533.533	3.672	10	50	KHCA	biogenic
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5)[nH]c34)CC2)no1	58661275	GFLQCBTXTRCREJ-UHFFFAOYSA-N	551.493	3.758	10	50	KHCA	in-vitro
COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCOCC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)cc2c1	217919099	LIPVJYNUWNICAO-FQEVSTJZSA-N	584.581	3.808	10	50	KHCA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18106817	WDRAATCJICGSLG-RJGXRXQPSA-N	513.477	3.698	10	50	KHCA	
CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1cccc([N+](=O)[O-])c1	12413212	KHFAOKSEIIDXEN-FQEVSTJZSA-N	517.450	3.703	10	50	KHCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	1867615	PCPBTIFTVNIILJ-HNENSFHCSA-N	521.542	3.909	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	101099886	IZPDMSVRORGIJJ-PWRODBHTSA-N	502.866	3.943	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8440385	OEDUVMFOBZMJBY-GTWFGUSFSA-N	535.666	3.662	10	50	KHCA	
C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CCS(=O)(=O)O)C3=O)ccc2O1	70622137	PCLJWEZUOYANNR-PJMHOZITSA-N	527.649	3.952	10	50	KHCA	
O=C1[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1	100634832	PEILBUQASSSWGA-ACRUOGEOSA-N	502.866	3.943	10	50	KHCA	
COc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)[C@H]2C[C@@H](n3cc(-c4cc(C(F)(F)F)nn4C)nn3)CN2C(=O)OC(C)(C)C)cc1	2325879698	DOZKYPDURRWXPF-PWSZPPJVSA-N	616.645	3.746	10	50	KHCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101099833	GSHJILBCVDCOQQ-RBZQAINGSA-N	509.514	3.867	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	101136838	GOJVYIANGUBDLN-PWRODBHTSA-N	502.866	3.943	10	50	KHCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br	1198929	YBEYQJLDWCQWLZ-GZTJUZNOSA-N	501.333	3.620	10	50	KHCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(I)c1O	22130575	XBMGNONNVNUMGE-RIYZIHGNSA-N	508.337	3.535	10	50	KHCA	
CCOC(=O)[C@@H](C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc3c(c2nc1O)C(=O)c1ccccc1C3=O	100721448	LSEPRKFIWQGXIK-HXUWFJFHSA-N	588.370	3.728	10	50	KHCA	
COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412514	RFTUDYTVYFBVEO-OAQYLSRUSA-N	528.989	3.730	10	50	KHCA	biogenic
COC(=O)C[C@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414270	RNAYXSIYZVOXLW-HXUWFJFHSA-N	519.554	3.610	10	50	KHCA	
CC1=NN(c2ccc(Br)cc2Br)C(=O)/C1=C(/C)NCCCN1CCOCC1	100337806	LNPDPJJZYYDXHF-AQTBWJFISA-N	500.235	3.520	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCN3CCOCC3)nc12	100737434	HYHMJSIAXXRWNP-WDUNQMNWSA-N	535.695	3.709	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2062317	OEDUVMFOBZMJBY-SJJVXOANSA-N	535.666	3.662	10	50	KHCA	
CN1CCN(C(=O)C[C@H](c2ccc(O)cc2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217671895	UFMBMYHUOUDQTQ-HXUWFJFHSA-N	516.550	3.578	10	50	KHCA	biogenic
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)O)C3=O)c3ccccc32)cc1	100836412	SYNJIPMURYFXBA-DQRAZIAOSA-N	525.608	3.507	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(I)cc1	101481302	DNTXTJGGRYDNDG-PWRODBHTSA-N	549.320	3.986	10	50	KHCA	
O=C1[C@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	96453887	GOJVYIANGUBDLN-HBMCJLEFSA-N	502.866	3.943	10	50	KHCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	2262668	TXNHGAPOKDSJCJ-UDWIEESQSA-N	506.511	3.943	10	50	KHCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCOC)C3=O)c3ccccc32)cc1	9348232	YSVBISMUMDGMEB-DQRAZIAOSA-N	511.625	3.679	10	50	KHCA	
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)C(=O)NC2=S)cc1	1092399	HPSSTVJPWAENTK-KOEQRZSOSA-N	516.623	3.771	10	50	KHCA	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccccc1)C2=O	245311687	QISHERPDNUYSOB-MHBGZZOHSA-N	519.648	3.988	10	50	KHCA	
COc1ccc(CN2C(=O)/C(=C/c3c(NC[C@@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1	2328999	LMMJVNNLGPWRMJ-YNGKYYQNSA-N	508.625	3.695	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2911697	MSSGWWZBGCOYMZ-RWTNITNYSA-N	586.508	3.644	10	50	KHCA	
COC(=O)C[C@H](c1ccc(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412810	SCSGTOUAMKLAGN-OAQYLSRUSA-N	514.525	3.649	10	50	KHCA	
O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217627465	XUAILXMJNBUMJP-SFHVURJKSA-N	531.517	3.686	10	50	KHCA	biogenic
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC	15746285	BSRDOFBBGZECRV-VXLYETTFSA-N	502.570	3.671	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1	2916467	HPEGTJPUTJATIZ-PZHBDVNGSA-N	526.456	3.627	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2920503	BELMCTIVVCWBDN-RWTNITNYSA-N	586.508	3.644	10	50	KHCA	
COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412809	SCSGTOUAMKLAGN-NRFANRHFSA-N	514.525	3.649	10	50	KHCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3cccc(OC)c3)C[C@H]2C(=O)NCc2cccnc2)cc1	32560952	OKMDWVGAIXDUFV-WNJJXGMVSA-N	501.675	3.986	10	50	KHCA	
COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)cc2OC)cc1	100836535	RWXYNSKDBYOZHV-WULLYJDJSA-N	545.660	3.711	10	50	KHCA	
Cc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1	33333240	DPMZFHMIJWSKBW-CPNJWEJPSA-N	512.060	3.814	10	50	KHCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	19912583	DFULOXYWJWUBJJ-IOVUBPJKSA-N	511.650	3.936	10	50	KHCA	
Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	100270917	DHMTYCYPRHGWQO-KGENOOAVSA-N	552.659	3.798	10	50	KHCA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccccn2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	227250325	HOCXWTZDICZVGY-GJJMEYSYSA-N	548.665	3.930	10	50	KHCA	
O=C1/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	2668267	DQHPJVMPUPOYTP-BUVRLJJBSA-N	587.683	3.740	10	50	KHCA	
COc1ccc(/C=C2/SC(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccccc5F)C4=O)CC3)=NC2=O)cc1	100353049	SLZJFJLJLDBGCO-TZKOODLUSA-N	566.636	3.685	10	50	KHCA	
CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	87515675	XENOFQSJLSZEPN-KKEQDWCWSA-O	702.002	3.567	10	50	KHCA	in-vitro
O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O	101133401	CCVKOSDKZQOJNB-HBMCJLEFSA-N	502.866	3.943	10	50	KHCA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	100371959	IZPDMSVRORGIJJ-ACRUOGEOSA-N	502.866	3.943	10	50	KHCA	
COc1cccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c1	217880332	OCJOSHCWTOQTMG-OAQYLSRUSA-N	530.577	3.881	10	50	KHCA	biogenic
CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OC)c(OC)c3)C2=O)cc1	1201496	KFHNXNILZVSSQM-OQLLNIDSSA-N	506.296	3.537	10	50	KHCA	
O=C(C[C@@H](c1ccc(O)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217594953	MFVXJGQZCOQGHR-IBGZPJMESA-N	503.507	3.663	10	50	KHCA	biogenic
COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	217899475	VFNJICNZYKDOCP-GOSISDBHSA-N	533.533	3.672	10	50	KHCA	biogenic
COC(=O)C[C@H](c1cccnc1N1CCCCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253415116	ZRMZUWAEOMJMKY-OAQYLSRUSA-N	507.587	3.597	10	50	KHCA	
COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	217702186	FWNGLPQRWVSRTE-IBGZPJMESA-N	546.576	3.587	10	50	KHCA	biogenic
COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc(OC)cc3O)C2)nn1	106013369	PHGDRGAHMIAYQB-BVAGGSTKSA-N	541.608	3.500	10	50	KHCA	
CN1CCN(C(=O)C[C@@H](c2cccc(O)c2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217771139	YCCZNJVPCXNIFL-FQEVSTJZSA-N	516.550	3.578	10	50	KHCA	biogenic
CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OC)cc3)c3ccccc32)SC1=S	16729577	GWZFSKMDFZWGDI-MRCUWXFGSA-N	509.609	3.830	10	50	KHCA	
CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccncc1)[C@]21SC(=S)N(Cc2ccco2)C1=O	245246861	PXQRJQIMERHEPB-PNTFMKQHSA-N	508.600	3.514	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2070089	UIIOWDVPNXHSHN-LBKCIFGTSA-N	505.640	3.653	10	50	KHCA	
CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	14010732	IWEMMRCBEZZIPO-MHWRWJLKSA-N	507.724	3.711	10	50	KHCA	
COC(=O)C[C@@H](c1cccnc1N1CCCCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253415115	ZRMZUWAEOMJMKY-NRFANRHFSA-N	507.587	3.597	10	50	KHCA	
Cc1c(N2C(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C	1866618	DHMTYCYPRHGWQO-STZFKDTASA-N	552.659	3.798	10	50	KHCA	
O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	100893142	PGDXPMFFUKYBHF-VHXPQNKSSA-N	537.663	3.609	10	50	KHCA	
COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253402071	GADBOTMZTVBFLM-MUUNZHRXSA-N	644.725	3.765	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2997140	VIYAWHWQLMZJCH-CVGPFBNFSA-N	556.482	3.635	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	101123916	UKCSRDWPZBSJEN-PCCDRTMGSA-N	561.733	3.705	10	50	KHCA	
COCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	100884309	OTVHCOQIQJOZIG-HAVVHWLPSA-N	549.722	3.563	10	50	KHCA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)c1	2954911	SQLAXWGDDLVCDV-DBXPASCUSA-N	524.646	3.949	10	50	KHCA	
Cc1c(/C(=C2/C[C@H](C(C)C)C(=O)[C@H](CN(CC(=O)O)CC(=O)O)[C@H]2C)c2ccccc2S(=O)(=O)O)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	504688717	HIEMKKVAUHDMPJ-AMQVOIKTSA-N	760.859	3.812	10	50	KHCA	
CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)CC1	8872569	YNGQUWJIHRNQNF-SDXDJHTJSA-N	500.646	3.777	10	50	KHCA	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)nc(OC)n1	6075652	PKTYAOBSXVOQTE-UYRXBGFRSA-N	528.978	3.667	10	50	KHCA	
COc1ccc2occ([C@H](CC(=O)N3CCN(C)CC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)c2c1	217733816	KNBKXMQFYBJARZ-FQEVSTJZSA-N	598.608	3.988	10	50	KHCA	biogenic
O=C1/C(=C\c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1	5357412	VDLXBZBOYUJWDC-HMMYKYKNSA-N	502.625	3.795	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	2059854	NLCDXKIMSUKZBC-QPJBPQEWSA-N	563.676	3.578	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	2285403	JSRMECGTBAKOMJ-GTWFGUSFSA-N	535.666	3.662	10	50	KHCA	
CN1CCN(C(=O)C[C@H](c2cc3ccccc3[nH]c2=O)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217858482	UFCZDRHDIRELMI-HXUWFJFHSA-N	567.598	3.714	10	50	KHCA	biogenic
COC(=O)C[C@@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413831	KLFKWPAPPOQEDK-QHCPKHFHSA-N	613.627	3.988	10	50	KHCA	
COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	217702265	FWNGLPQRWVSRTE-LJQANCHMSA-N	546.576	3.587	10	50	KHCA	biogenic
COC(=O)C[C@H](c1ccccc1Br)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253408450	KSXRYKJGTOOMTL-QGZVFWFLSA-N	502.361	3.974	10	50	KHCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	3001866	DFUGCXJRIHMKMU-MFUBYVTQSA-N	586.508	3.644	10	50	KHCA	
O=S(=O)(O)c1ccc2c(/N=N/c3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(O)ccc2c1	72099669	MFSTXKTXCOJDPY-QURGRASLSA-N	554.536	3.560	10	50	KHCA	
COc1ccc2occ([C@@H](CC(=O)N3CCN(C)CC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)c2c1	217733886	KNBKXMQFYBJARZ-HXUWFJFHSA-N	598.608	3.988	10	50	KHCA	biogenic
COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1OC	217811814	PGDQNBVPRVICOF-HXUWFJFHSA-N	590.629	3.899	10	50	KHCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2912877	VEZPGYJFMYOSOM-PZHBDVNGSA-N	526.456	3.627	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2916335	YUCYOVALJFQVRQ-DLBLZJNESA-N	569.525	3.693	10	50	KHCA	
COCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O	8834815	DYJHYAUQRBTALI-ZHZULCJRSA-N	510.641	3.861	10	50	KHCA	
O=C1/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc2N1Cc1ccccc1	96021952	QIYVEBQVGZKBGM-IJYGLTAASA-N	549.493	3.754	10	50	KHCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC	1205665	RPILKDRMWKEVEL-NTUHNPAUSA-N	512.687	3.628	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	2059852	NLCDXKIMSUKZBC-QTTRZTASSA-N	563.676	3.578	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC	6226775	BAFRERBUBWOTGJ-XOYGFPHKSA-N	556.482	3.635	10	50	KHCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	18116709	IZPDMSVRORGIJJ-PCCBWWKXSA-N	502.866	3.943	10	50	KHCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	101123914	UKCSRDWPZBSJEN-ZRZWOPFXSA-N	561.733	3.705	10	50	KHCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c4ccccc34)[C@H]21	888104667	IZSORHRICJRKER-WPLOMWCUSA-N	547.659	3.986	10	50	KHCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(C)cc1	2916523	MNSGDDFUNIDOQN-SJJVXOANSA-N	519.667	3.962	10	50	KHCA